local_env
stringlengths 29
1.76k
⌀ | composition
stringlengths 2
18
| cif_p1
stringlengths 600
2.87k
| cif_symmetrized
stringlengths 625
5.31k
| atom_sequences_plusplus
stringlengths 23
192
⌀ | atom_sequences
stringlengths 2
167
⌀ | crystal_text_llm
stringlengths 38
1.14k
| crystal_system
stringclasses 7
values | slices
stringlengths 14
2.11k
| zmatrix
stringlengths 2
1.34k
⌀ | robocrys_rep
stringlengths 153
11k
⌀ | material_id
stringlengths 28
28
|
|---|---|---|---|---|---|---|---|---|---|---|---|
P1
Tc (1a) Cl[Tc]12(Cl)[Mo][Tc]2[Mo]1
Mo (1a) Cl[Tc]1[Tc][Mo]21[Tc][Tc]2
Cl (1a) Cl[Tc][Mo][Tc]
Tc (1a) [Mo]1[Tc]2[Tc]1[Mo]2
|
ClMoTc2
|
data_Tc2MoCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93
_cell_length_b 4.08
_cell_length_c 5.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2MoCl
_chemical_formula_sum 'Tc2 Mo1 Cl1'
_cell_volume 62.07
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc2 1 0.46 0.04 0.8 1.0
Tc Tc3 1 0.46 0.04 0.39 1.0
Mo Mo1 1 0.0 0.0 0.6 1.0
Cl Cl0 1 0.0 0.0 0.0 1.0
|
data_Tc2MoCl
_symmetry_space_group_name_H-M P1
_cell_length_a 2.93
_cell_length_b 4.08
_cell_length_c 5.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2MoCl
_chemical_formula_sum 'Tc2 Mo1 Cl1'
_cell_volume 62.07
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.46 0.04 0.39 1.0
Tc Tc1 1 0.46 0.04 0.8 1.0
Mo Mo2 1 0.0 0.0 0.6 1.0
Cl Cl3 1 0.0 0.0 0.0 1.0
|
Tc Tc Mo Cl 2.93 4.08 5.2 90 90 90
|
Tc Tc Mo Cl
|
2.9 4.1 5.2
90 90 90
Tc
0.46 0.04 0.80
Tc
0.46 0.04 0.39
Mo
0.00 0.00 0.60
Cl
0.00 0.00 0.00
|
orthorhombic
|
Tc Tc Mo Cl 0 2 o o o 0 2 + o o 0 3 o o + 0 3 + o + 0 1 o o o 1 2 o o o 1 2 + o o 2 3 o o +
|
Tc
Tc 1 2.1
Mo 1 1.7 2 53
Cl 2 2.4 3 95 1 180
| null |
JvWD1R29Dx9Gljwh1dEVX79DkC6k
|
R3m
Cd (1a) [Mo]1[Sc]2[Hf]3[Cd]4561[Hf]2[Sc]([Mo]4)[Hf]6[Sc]3[Mo]5.[Mo].[Hf]
Sc (1a) [Sc]#[Mo]
Mo (1a) [Sc]#[Mo]
Hf (1a) [Sc]1[Mo]2[Cd]3[Hf]4561[Cd]2[Mo]([Sc]4)[Cd]6[Mo]3[Sc]5.[Sc].[Cd]
|
CdHfMoSc
|
data_HfScCdMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 4.81
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfScCdMo
_chemical_formula_sum 'Hf1 Sc1 Cd1 Mo1'
_cell_volume 78.77
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf1 1 0.7 0.7 0.7 1.0
Sc Sc3 1 0.0 0.0 0.0 1.0
Cd Cd0 1 0.4 0.4 0.4 1.0
Mo Mo2 1 0.1 0.1 0.1 1.0
|
data_HfScCdMo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 11.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural HfScCdMo
_chemical_formula_sum 'Hf3 Sc3 Cd3 Mo3'
_cell_volume 236.32
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 3 0.0 0.0 0.3 1.0
Sc Sc1 3 0.0 0.0 0.0 1.0
Cd Cd2 3 0.0 0.0 0.6 1.0
Mo Mo3 3 0.0 0.0 0.9 1.0
|
Hf Sc Cd Mo 4.81 4.81 4.81 60 60 60
|
Hf Sc Cd Mo
|
4.8 4.8 4.8
59 59 59
Hf
0.70 0.70 0.70
Sc
0.00 0.00 0.00
Cd
0.40 0.40 0.40
Mo
0.10 0.10 0.10
|
cubic
|
Hf Sc Cd Mo 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o + 2 3 o + o 2 3 + o o
|
Hf
Sc 1 8.2
Cd 1 3.5 2 0
Mo 2 1.2 3 0 1 0
|
ScHfMoCd crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to four equivalent Hf(1), one Mo(1), and three equivalent Cd(1) atoms. There are three shorter (2.81 Å) and one longer (3.52 Å) Sc(1)-Hf(1) bond length. The Sc(1)-Mo(1) bond length is 1.22 Å. All Sc(1)-Cd(1) bond lengths are 2.89 Å. Hf(1) is bonded in a 11-coordinate geometry to four equivalent Sc(1), three equivalent Mo(1), and four equivalent Cd(1) atoms. All Hf(1)-Mo(1) bond lengths are 2.89 Å. There are three shorter (2.81 Å) and one longer (3.52 Å) Hf(1)-Cd(1) bond length. Mo(1) is bonded in a single-bond geometry to one Sc(1), three equivalent Hf(1), and four equivalent Cd(1) atoms. There are three shorter (2.81 Å) and one longer (3.52 Å) Mo(1)-Cd(1) bond length. Cd(1) is bonded in a 11-coordinate geometry to three equivalent Sc(1), four equivalent Hf(1), and four equivalent Mo(1) atoms.
|
ejHjb6mJRguNkfHm8vE5Oe4a5ooX
|
P1
Ta (1a) [Ga]#[Ta]
Ga (1a) [Ga]#[Ta]
Ga (1a) [Ga][Ta][Ga]=[W]
W (1a) [Ga][Ta][W]#[Ga]
|
Ga2TaW
|
data_TaGa2W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82
_cell_length_b 4.33
_cell_length_c 5.42
_cell_angle_alpha 90.0
_cell_angle_beta 100.58
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGa2W
_chemical_formula_sum 'Ta1 Ga2 W1'
_cell_volume 65.01
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta2 1 0.0 0.0 0.0 1.0
Ga Ga0 1 0.05 0.16 0.98 1.0
Ga Ga1 1 0.78 0.16 0.35 1.0
W W3 1 0.91 0.0 0.66 1.0
|
data_TaGa2W
_symmetry_space_group_name_H-M P1
_cell_length_a 2.82
_cell_length_b 4.33
_cell_length_c 5.42
_cell_angle_alpha 90.0
_cell_angle_beta 100.58
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGa2W
_chemical_formula_sum 'Ta1 Ga2 W1'
_cell_volume 65.01
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.0 0.0 0.0 1.0
Ga Ga1 1 0.05 0.16 0.98 1.0
Ga Ga2 1 0.78 0.16 0.35 1.0
W W3 1 0.91 0.0 0.66 1.0
|
Ta Ga Ga W 2.82 4.33 5.42 90 100 90
|
Ta Ga Ga W
|
2.8 4.3 5.4
90 100 90
Ta
0.00 0.00 0.00
Ga
0.05 0.16 0.98
Ga
0.78 0.16 0.35
W
0.91 0.00 0.66
|
monoclinic
|
Ta Ga Ga W 0 1 o o - 0 2 - o o 0 3 - o - 1 2 - o + 1 3 - o o 2 3 o o o
|
Ta
Ga 1 5.3
Ga 1 2.7 2 53
W 3 1.8 2 46 1 -132
| null |
_r82uw6Umc7TkgzIV2egaaU5QrOU
|
P1
Mg (1a) [Mg].[Ga]
Ga (1a) [Mg].[Ga]
Mg (1a) [Mg]=[Ga]
Mg (1a) [Mg]=[Ga]
Mg (1a) [Mg]=[Ga]
Ga (1a) [Mg]=[Ga]
|
Ga2Mg4
|
data_Mg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.1
_cell_length_b 3.1
_cell_length_c 15.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg4 Ga2'
_cell_volume 125.75
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.55 0.9 0.35 1.0
Mg Mg1 1 0.55 0.9 0.2 1.0
Mg Mg2 1 0.0 0.79 0.9 1.0
Mg Mg3 1 0.0 0.79 0.75 1.0
Ga Ga4 1 0.0 0.79 0.77 1.0
Ga Ga5 1 0.55 0.9 0.32 1.0
|
data_Mg2Ga
_symmetry_space_group_name_H-M C2/m
_cell_length_a 5.37
_cell_length_b 3.1
_cell_length_c 15.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Mg2Ga
_chemical_formula_sum 'Mg8 Ga4'
_cell_volume 251.5
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.22 0.5 0.7 1.0
Mg Mg1 4 0.22 0.5 0.85 1.0
Ga Ga2 4 0.22 0.5 0.73 1.0
|
Mg Mg Mg Mg Ga Ga 3.1 3.1 15.1 90 90 120
|
Mg Mg Mg Mg Ga Ga
|
3.1 3.1 15.1
90 90 119
Mg
0.55 0.90 0.35
Mg
0.55 0.90 0.20
Mg
0.00 0.79 0.90
Mg
0.00 0.79 0.75
Ga
0.00 0.79 0.77
Ga
0.55 0.90 0.32
|
hexagonal
|
Mg Mg Mg Mg Ga Ga 0 5 o o o 0 1 o o o 1 5 o o o 2 4 o o o 2 3 o o o 3 4 o o o
|
Mg
Mg 1 2.3
Mg 1 8.5 2 169
Mg 3 2.3 1 11 2 0
Ga 4 0.3 3 0 1 0
Ga 1 0.5 2 0 4 0
|
Mg2Ga crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Mg2Ga clusters. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Ga(1) atom. The Mg(1)-Ga(1) bond length is 0.37 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Ga(1) atom. The Mg(2)-Ga(1) bond length is 1.83 Å. Ga(1) is bonded in a distorted single-bond geometry to one Mg(1) and one Mg(2) atom.
|
I8pHzRZRIrSQJcKZcTgR9rGEJ6Z7
|
Cm
Cu (1a) [Te][Cu]1([Te])[Te][Te]1
Hf (1a) [Te][Hf]1([Te])[Te][Te]1
Te (2b) [Cu][Hf]1[Te][Cu]1[Hf]
|
CuHfTe2
|
data_HfCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86
_cell_length_b 4.86
_cell_length_c 3.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCuTe2
_chemical_formula_sum 'Hf1 Cu1 Te2'
_cell_volume 85.5
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf1 1 0.43 0.43 0.0 1.0
Cu Cu0 1 0.0 0.0 0.0 1.0
Te Te2 1 0.43 0.0 0.81 1.0
Te Te3 1 0.0 0.43 0.81 1.0
|
data_HfCuTe2
_symmetry_space_group_name_H-M Cm
_cell_length_a 6.87
_cell_length_b 6.87
_cell_length_c 3.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural HfCuTe2
_chemical_formula_sum 'Hf2 Cu2 Te4'
_cell_volume 171.0
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 2 0.43 0.0 -0.0 1.0
Cu Cu1 2 0.0 0.0 0.0 1.0
Te Te2 4 0.22 0.22 0.81 1.0
|
Hf Cu Te Te 4.86 4.86 3.62 90 90 90
|
Hf Cu Te Te
|
4.9 4.9 3.6
90 90 90
Hf
0.43 0.43 0.00
Cu
0.00 0.00 0.00
Te
0.43 0.00 0.81
Te
0.00 0.43 0.81
|
tetragonal
|
Hf Cu Te Te 0 3 o o - 0 2 o o - 1 3 o o - 1 2 o o -
|
Hf
Cu 1 3.0
Te 1 3.6 2 66
Te 3 3.0 1 66 2 -78
| null |
4wnRxoORDmLavoOKpRST1ZhKJXQ5
|
R3m
Pt (1a) [Pd][Pt]12([Pd])([Sn])[Cu][Pd]([Sn]1)[Sn]2
Cu (1a) [Pt][Cu]123[Sn][Pd]3([Sn]1)[Sn]2
Sn (1a) [Pt][Cu]1[Pd]2[Cu]3[Pt]1[Sn@]2([Pt]3)[Cu]
Pd (1a) [Sn][Pd]123[Pt][Cu]3([Pt]1)[Pt]2
|
CuPdPtSn
|
data_CuSnPdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 4.5
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnPdPt
_chemical_formula_sum 'Cu1 Sn1 Pd1 Pt1'
_cell_volume 64.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.0 0.0 0.0 1.0
Sn Sn3 1 0.59 0.59 0.59 1.0
Pd Pd1 1 0.77 0.77 0.77 1.0
Pt Pt2 1 0.18 0.18 0.18 1.0
|
data_CuSnPdPt
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 11.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CuSnPdPt
_chemical_formula_sum 'Cu3 Sn3 Pd3 Pt3'
_cell_volume 193.27
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 3 0.0 0.0 0.0 1.0
Sn Sn1 3 0.0 0.0 0.41 1.0
Pd Pd2 3 0.0 0.0 0.23 1.0
Pt Pt3 3 0.0 0.0 0.82 1.0
|
Cu Sn Pd Pt 4.5 4.5 4.5 60 60 60
|
Cu Sn Pd Pt
|
4.5 4.5 4.5
59 59 59
Cu
0.00 0.00 0.00
Sn
0.59 0.59 0.59
Pd
0.77 0.77 0.77
Pt
0.18 0.18 0.18
|
cubic
|
Cu Sn Pd Pt 0 3 o o o 1 2 o o o
|
Cu
Sn 1 6.5
Pd 2 2.0 1 180
Pt 1 2.0 2 0 3 90
| null |
P26bturMgEU1-pDaiJLR42Nx2kn4
|
R3m
Li (1a) [Li][Cd]
Cd (1a) [Li][Cd]
Y (1a) [Li][Cd]1[Tc]2[Cd]([Li])[Tc]3[Y]2[Tc]1[Cd]3[Li].[Li].[Tc]
Tc (1a) [Li][Cd][Tc]1234[Y][Cd@]4([Y]2[Cd@]3([Y]1)[Li])[Li].[Y].[Cd]
|
CdLiTcY
|
data_LiYCdTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 4.81
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYCdTc
_chemical_formula_sum 'Li1 Y1 Cd1 Tc1'
_cell_volume 78.66
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.0 0.0 0.0 1.0
Y Y3 1 0.7 0.7 0.7 1.0
Cd Cd0 1 0.1 0.1 0.1 1.0
Tc Tc2 1 0.4 0.4 0.4 1.0
|
data_LiYCdTc
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 11.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiYCdTc
_chemical_formula_sum 'Li3 Y3 Cd3 Tc3'
_cell_volume 235.99
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 3 0.0 0.0 0.0 1.0
Y Y1 3 0.0 0.0 0.3 1.0
Cd Cd2 3 0.0 0.0 0.9 1.0
Tc Tc3 3 0.0 0.0 0.6 1.0
|
Li Y Cd Tc 4.81 4.81 4.81 60 60 60
|
Li Y Cd Tc
|
4.8 4.8 4.8
59 59 59
Li
0.00 0.00 0.00
Y
0.70 0.70 0.70
Cd
0.10 0.10 0.10
Tc
0.40 0.40 0.40
|
cubic
|
Li Y Cd Tc 0 2 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o - 2 3 o - o 2 3 - o o
|
Li
Y 1 8.2
Cd 1 1.2 2 0
Tc 2 3.5 3 0 1 90
|
LiYTcCd crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to four equivalent Y(1), three equivalent Tc(1), and one Cd(1) atom. There are three shorter (2.81 Å) and one longer (3.53 Å) Li(1)-Y(1) bond length. All Li(1)-Tc(1) bond lengths are 2.89 Å. The Li(1)-Cd(1) bond length is 1.19 Å. Y(1) is bonded in a 11-coordinate geometry to four equivalent Li(1), four equivalent Tc(1), and three equivalent Cd(1) atoms. There are three shorter (2.81 Å) and one longer (3.53 Å) Y(1)-Tc(1) bond length. All Y(1)-Cd(1) bond lengths are 2.89 Å. Tc(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Y(1), and four equivalent Cd(1) atoms. There are three shorter (2.81 Å) and one longer (3.53 Å) Tc(1)-Cd(1) bond length. Cd(1) is bonded in a single-bond geometry to one Li(1), three equivalent Y(1), and four equivalent Tc(1) atoms.
|
DoiIqiSCzspT7oUg3KWw-LDF5OkA
|
P1
Cu (1a) [Cu]#[Ir]
Ir (1a) [Cu]#[Ir]
Fe (1a) [Cu][Fe][Cu]
Cu (1a) [Fe][Cu]([Ir])[Fe]
|
Cu2FeIr
|
data_FeCu2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.1
_cell_length_b 5.1
_cell_length_c 2.59
_cell_angle_alpha 103.32
_cell_angle_beta 103.32
_cell_angle_gamma 120.26
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCu2Ir
_chemical_formula_sum 'Fe1 Cu2 Ir1'
_cell_volume 51.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe2 1 0.0 0.0 0.0 1.0
Cu Cu0 1 0.67 0.79 0.15 1.0
Cu Cu1 1 0.67 0.21 0.15 1.0
Ir Ir3 1 0.54 0.0 0.0 1.0
|
data_FeCu2Ir
_symmetry_space_group_name_H-M P1
_cell_length_a 2.59
_cell_length_b 4.51
_cell_length_c 5.1
_cell_angle_alpha 115.4
_cell_angle_beta 103.32
_cell_angle_gamma 92.98
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeCu2Ir
_chemical_formula_sum 'Fe1 Cu2 Ir1'
_cell_volume 51.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.0 0.0 0.0 1.0
Cu Cu1 1 0.36 0.21 0.89 1.0
Cu Cu2 1 0.93 0.79 0.46 1.0
Ir Ir3 1 0.0 0.0 0.54 1.0
|
Fe Cu Cu Ir 5.1 5.1 2.59 103 103 120
|
Fe Cu Cu Ir
|
5.1 5.1 2.6
103 103 120
Fe
0.00 0.00 0.00
Cu
0.67 0.79 0.15
Cu
0.67 0.21 0.15
Ir
0.54 0.00 0.00
|
monoclinic
|
Fe Cu Cu Ir 0 1 - - o 1 3 o + o 2 3 o o o
|
Fe
Cu 1 3.6
Cu 1 2.9 2 53
Ir 3 0.8 1 71 2 -159
| null |
Y0gnsKYfmpPkr8b9IWcqA34o_T8l
|
Cm
Mo (1a) Br[Mo]
Br (1a) Br[Mo]
Si (1a) [Si]Br
Br (1a) [Si]Br
|
Br2MoSi
|
data_SiMoBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46
_cell_length_b 3.46
_cell_length_c 7.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiMoBr2
_chemical_formula_sum 'Si1 Mo1 Br2'
_cell_volume 94.86
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si3 1 0.0 0.0 0.24 1.0
Mo Mo2 1 0.73 0.73 0.68 1.0
Br Br0 1 0.73 0.73 0.28 1.0
Br Br1 1 0.0 0.0 0.67 1.0
|
data_SiMoBr2
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.89
_cell_length_b 4.89
_cell_length_c 7.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural SiMoBr2
_chemical_formula_sum 'Si2 Mo2 Br4'
_cell_volume 189.72
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 2 0.0 0.0 0.24 1.0
Mo Mo1 2 0.23 0.5 0.68 1.0
Br Br2 2 0.0 0.0 0.67 1.0
Br Br3 2 0.23 0.5 0.28 1.0
|
Si Mo Br Br 3.46 3.46 7.95 90 90 90
|
Si Mo Br Br
|
3.5 3.5 7.9
90 90 90
Si
0.00 0.00 0.24
Mo
0.73 0.73 0.68
Br
0.73 0.73 0.28
Br
0.00 0.00 0.67
|
tetragonal
|
Si Mo Br Br 0 2 - - o 1 3 + + o
|
Si
Mo 1 5.0
Br 2 3.2 1 46
Br 1 3.4 2 46 3 180
| null |
lxvLjs1pBwFshbd7nFQp1LEgUuQD
|
P1
Ni (1a) [Al]#[Ni]
Al (1a) [Na][Al][Ni]
Na (1a) [Na][Al][Ni].[Na]
Na (1a) [Na][Na].[Na].[Na]
|
AlNa2Ni
|
data_Na2AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82
_cell_length_b 4.82
_cell_length_c 5.73
_cell_angle_alpha 99.29
_cell_angle_beta 99.29
_cell_angle_gamma 34.95
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AlNi
_chemical_formula_sum 'Na2 Al1 Ni1'
_cell_volume 75.26
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.05 0.0 0.01 1.0
Na Na2 1 0.47 0.0 0.19 1.0
Al Al0 1 0.79 0.0 0.72 1.0
Ni Ni3 1 0.02 0.0 0.56 1.0
|
data_Na2AlNi
_symmetry_space_group_name_H-M P1
_cell_length_a 2.9
_cell_length_b 4.82
_cell_length_c 5.73
_cell_angle_alpha 99.29
_cell_angle_beta 90.0
_cell_angle_gamma 107.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2AlNi
_chemical_formula_sum 'Na2 Al1 Ni1'
_cell_volume 75.26
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.0 0.53 0.81 1.0
Na Na1 1 0.0 0.95 0.99 1.0
Al Al2 1 0.0 0.21 0.28 1.0
Ni Ni3 1 0.0 0.98 0.44 1.0
|
Na Na Al Ni 4.82 4.82 5.73 99 99 34
|
Na Na Al Ni
|
4.8 4.8 5.7
99 99 34
Na
0.05 0.00 0.01
Na
0.47 0.00 0.19
Al
0.79 0.00 0.72
Ni
0.02 0.00 0.56
|
monoclinic
|
Na Na Al Ni 0 2 - o - 0 1 o o o 2 3 + o o
|
Na
Na 1 2.1
Al 2 3.2 1 138
Ni 1 3.2 2 73 3 0
|
Na2NiAl crystallizes in the triclinic P1 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to four equivalent Na(2) and one Al(1) atom. There are a spread of Na(1)-Na(2) bond distances ranging from 2.14-3.63 Å. The Na(1)-Al(1) bond length is 1.90 Å. In the second Na site, Na(2) is bonded in a 11-coordinate geometry to two equivalent Na(2), four equivalent Na(1), three equivalent Ni(1), and two equivalent Al(1) atoms. Both Na(2)-Na(2) bond lengths are 2.90 Å. There are a spread of Na(2)-Ni(1) bond distances ranging from 3.11-3.67 Å. There is one shorter (3.19 Å) and one longer (3.30 Å) Na(2)-Al(1) bond length. Ni(1) is bonded in a single-bond geometry to three equivalent Na(2) and one Al(1) atom. The Ni(1)-Al(1) bond length is 1.57 Å. Al(1) is bonded in an L-shaped geometry to one Na(1), two equivalent Na(2), and one Ni(1) atom.
|
cjUtNAjdRlhFuN5WmaG4GujG2Hi0
|
P2
Fe (2e) N#[Fe]
N (2e) [Fe]N=[N]
Na (2e) [Fe]N=[N].[Na][Na]
|
Fe2N2Na2
|
data_NaFeN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 3.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 98.91
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaFeN
_chemical_formula_sum 'Na2 Fe2 N2'
_cell_volume 89.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.32 0.34 0.0 1.0
Na Na1 1 0.32 0.66 0.0 1.0
Fe Fe2 1 0.49 0.0 0.73 1.0
Fe Fe3 1 0.15 0.0 0.73 1.0
N N4 1 0.4 0.0 0.0 1.0
N N5 1 0.24 0.0 0.0 1.0
|
data_NaFeN
_symmetry_space_group_name_H-M P2
_cell_length_a 5.11
_cell_length_b 3.47
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 98.91
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 3
_chemical_formula_structural NaFeN
_chemical_formula_sum 'Na2 Fe2 N2'
_cell_volume 89.49
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 2 0.0 0.0 0.34 1.0
Fe Fe1 2 0.17 0.27 0.0 1.0
N N2 2 0.08 0.0 0.0 1.0
|
Na Na Fe Fe N N 5.11 5.11 3.47 90 90 98
|
Na Na Fe Fe N N
|
5.1 5.1 3.5
90 90 98
Na
0.32 0.34 0.00
Na
0.32 0.66 0.00
Fe
0.49 0.00 0.73
Fe
0.15 0.00 0.73
N
0.40 0.00 0.00
N
0.24 0.00 0.00
|
orthorhombic
|
Na Na Fe Fe N N 0 5 o o o 0 1 o o o 0 4 o o o 1 5 o + o 1 4 o + o 2 4 o o + 3 5 o o + 4 5 o o o
|
Na
Na 1 1.6
Fe 1 3.3 2 125
Fe 3 1.7 1 70 2 93
N 1 1.8 3 52 4 -102
N 5 0.8 1 68 4 65
| null |
ypbnkNPHCz1xM3da-s5lyLTRgCHH
|
R3m
Hf (1a) BrBr.Br[Hf]
I (1a) BrI.[Br].[Br]
Br (3b) BrI
|
Br3HfI
|
data_HfIBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85
_cell_length_b 5.85
_cell_length_c 5.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfIBr3
_chemical_formula_sum 'Hf1 I1 Br3'
_cell_volume 200.11
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf1 1 0.92 0.92 0.92 1.0
I I0 1 0.0 0.0 0.0 1.0
Br Br2 1 0.0 0.92 0.0 1.0
Br Br3 1 0.0 0.0 0.92 1.0
Br Br4 1 0.92 0.0 0.0 1.0
|
data_HfIBr3
_symmetry_space_group_name_H-M R3m
_cell_length_a 8.27
_cell_length_b 8.27
_cell_length_c 10.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural HfIBr3
_chemical_formula_sum 'Hf3 I3 Br9'
_cell_volume 600.34
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 3 0.0 0.0 0.92 1.0
I I1 3 0.0 0.0 0.0 1.0
Br Br2 9 0.03 0.05 0.97 1.0
|
Hf I Br Br Br 5.85 5.85 5.85 90 90 90
|
Hf I Br Br Br
|
5.8 5.8 5.8
90 90 90
Hf
0.92 0.92 0.92
I
0.00 0.00 0.00
Br
0.00 0.92 0.00
Br
0.00 0.00 0.92
Br
0.92 0.00 0.00
|
cubic
|
Hf I Br Br Br 0 3 + + o 0 4 o + + 0 2 + o + 1 4 - o o 1 2 o - o 1 3 o o -
|
Hf
I 1 9.3
Br 2 5.4 1 55
Br 2 5.4 1 55 3 -120
Br 2 5.4 1 55 3 120
| null |
fBN3VS35_dwSG3PRY7eZg1VN4SRH
|
P1
Mg (1a) [Mg]=[Mg]
Mg (1a) [Mg]=[Mg]
Zn (1a) [Ni]#[Zn]
Ni (1a) [Ni]#[Zn]
|
Mg2NiZn
|
data_Mg2ZnNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53
_cell_length_b 4.16
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnNi
_chemical_formula_sum 'Mg2 Zn1 Ni1'
_cell_volume 62.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.08 0.13 1.0
Mg Mg1 1 0.0 0.0 0.0 1.0
Zn Zn3 1 0.76 0.08 0.0 1.0
Ni Ni2 1 0.76 0.0 0.13 1.0
|
data_Mg2ZnNi
_symmetry_space_group_name_H-M P1
_cell_length_a 3.53
_cell_length_b 4.16
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2ZnNi
_chemical_formula_sum 'Mg2 Zn1 Ni1'
_cell_volume 62.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.0 1.0
Mg Mg1 1 0.0 0.08 0.13 1.0
Zn Zn2 1 0.76 0.08 -0.0 1.0
Ni Ni3 1 0.76 0.0 0.13 1.0
|
Mg Mg Zn Ni 3.53 4.16 4.27 90 90 90
|
Mg Mg Zn Ni
|
3.5 4.2 4.3
90 90 90
Mg
0.00 0.08 0.13
Mg
0.00 0.00 0.00
Zn
0.76 0.08 0.00
Ni
0.76 0.00 0.13
|
orthorhombic
|
Mg Mg Zn Ni 0 1 o o o 2 3 o o o
|
Mg
Mg 1 0.6
Zn 2 2.7 1 86
Ni 3 0.6 1 80 2 -117
| null |
DQzashjzEHWqeFtz6S9HUDbppn0z
|
R3m
Nb (1a) [Nb][Nb]1234[Ni][Nb]5[Yb]4[Nb]([Ni]2)[Yb]3[Nb]([Ni]1)[Yb]5
Nb (1a) [Ni]#[Nb]
Ni (1a) [Ni]#[Nb]
Yb (1a) [Ni][Yb]1234[Nb][Ni]5[Nb]4[Ni]([Nb]2)[Nb]3[Ni]([Nb]1)[Nb]5
|
Nb2NiYb
|
data_YbNb2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57
_cell_length_b 4.57
_cell_length_c 4.57
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbNb2Ni
_chemical_formula_sum 'Yb1 Nb2 Ni1'
_cell_volume 67.43
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb3 1 0.23 0.23 0.23 1.0
Nb Nb0 1 0.85 0.85 0.85 1.0
Nb Nb1 1 0.62 0.62 0.62 1.0
Ni Ni2 1 0.0 0.0 0.0 1.0
|
data_YbNb2Ni
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.57
_cell_length_b 4.57
_cell_length_c 11.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural YbNb2Ni
_chemical_formula_sum 'Yb3 Nb6 Ni3'
_cell_volume 202.3
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 3 0.0 0.0 0.77 1.0
Nb Nb1 3 0.0 0.0 0.15 1.0
Nb Nb2 3 0.0 0.0 0.38 1.0
Ni Ni3 3 0.0 0.0 0.0 1.0
|
Yb Nb Nb Ni 4.57 4.57 4.57 60 60 60
|
Yb Nb Nb Ni
|
4.6 4.6 4.6
59 59 59
Yb
0.23 0.23 0.23
Nb
0.85 0.85 0.85
Nb
0.62 0.62 0.62
Ni
0.00 0.00 0.00
|
cubic
|
Yb Nb Nb Ni 0 3 o o o 0 3 o o + 0 3 + o o 0 3 o + o 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 + + + 1 2 o + o 1 2 + o o 1 2 o o + 1 2 o o o 2 3 o + + 2 3 + o + 2 3 + + o
|
Yb
Nb 1 6.9
Nb 2 2.6 1 0
Ni 1 2.6 3 180 2 -90
|
YbNb2Ni crystallizes in the trigonal R3m space group. Yb(1) is bonded in a 10-coordinate geometry to three equivalent Nb(1), three equivalent Nb(2), and four equivalent Ni(1) atoms. All Yb(1)-Nb(1) bond lengths are 2.70 Å. All Yb(1)-Nb(2) bond lengths are 2.70 Å. There is one shorter (2.58 Å) and three longer (2.88 Å) Yb(1)-Ni(1) bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to three equivalent Yb(1), one Nb(2), and one Ni(1) atom. The Nb(1)-Nb(2) bond length is 2.58 Å. The Nb(1)-Ni(1) bond length is 1.72 Å. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to three equivalent Yb(1), one Nb(1), and three equivalent Ni(1) atoms. All Nb(2)-Ni(1) bond lengths are 2.70 Å. Ni(1) is bonded in a 1-coordinate geometry to four equivalent Yb(1), one Nb(1), and three equivalent Nb(2) atoms.
|
eDXezi75d5ICWYyfZDqxvcwDoCgW
|
R3m
Ti (1a) [Sr]1[Sr][Sr]1.[Ti]
Sc (1a) [Sr][Sc]1[Sr][Sr]1
Sr (3b) [Ti].[Sr]
|
ScSr3Ti
|
data_Sr3ScTi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91
_cell_length_b 5.91
_cell_length_c 5.91
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3ScTi
_chemical_formula_sum 'Sr3 Sc1 Ti1'
_cell_volume 206.28
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr1 1 0.95 0.0 0.95 1.0
Sr Sr2 1 0.95 0.95 0.0 1.0
Sr Sr3 1 0.0 0.95 0.95 1.0
Sc Sc0 1 0.0 0.0 0.0 1.0
Ti Ti4 1 0.95 0.95 0.95 1.0
|
data_Sr3ScTi
_symmetry_space_group_name_H-M R3m
_cell_length_a 8.36
_cell_length_b 8.36
_cell_length_c 10.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Sr3ScTi
_chemical_formula_sum 'Sr9 Sc3 Ti3'
_cell_volume 618.84
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 9 0.03 0.02 0.97 1.0
Sc Sc1 3 0.0 0.0 0.0 1.0
Ti Ti2 3 0.0 0.0 0.95 1.0
|
Sr Sr Sr Sc Ti 5.91 5.91 5.91 90 90 90
|
Sr Sr Sr Sc Ti
|
5.9 5.9 5.9
90 90 90
Sr
0.95 0.00 0.95
Sr
0.95 0.95 0.00
Sr
0.00 0.95 0.95
Sc
0.00 0.00 0.00
Ti
0.95 0.95 0.95
|
cubic
|
Sr Sr Sr Sc Ti 0 4 o - o 0 3 + o + 1 4 o o - 1 3 + + o 2 4 - o o 2 3 o + +
|
Sr
Sr 1 7.9
Sr 1 7.9 2 60
Sc 1 7.9 2 60 3 71
Ti 1 5.6 2 45 3 -55
| null |
a_ciJnzWum5wT9SfY89Y50RKCWHm
|
P1
O (1a) O1OO1
O (1a) O1OO1.[Mn]
O (1a) O1OO[Mn]1
O (1a) O=O
O (1a) O=O
O (1a) O=[Mn]
O (1a) [Ba]1OO1
O (1a) [Ba][Mn]1OOO1
Ba (1a) [Mn]=[Ba]
Ba (1a) [Mn]=[Ba]
Mn (1a) [Mn][Mn]1OO1
Mn (1a) [Mn][Mn]=O
Mn (1a) [O].[Mn]
Mn (1a) [O].[Mn]
O (1a) [O].[Mn]
O (1a) [O].[Mn]
Mn (1a) [O]O[Mn]([Mn])[O]
Mn (1a) [O]O[Mn]=[Mn]
Mn (1a) [O][Mn]([Ba])[O]
Mn (1a) [O][Mn]([Ba])[O]
O (1a) [O][Mn]([O])[O].[O][Mn][Mn].[O]
O (1a) [O][Mn].[O].[O]
O (1a) [O][Mn]1OO[Ba]1
O (1a) o1oooo1
|
Ba2Mn8O14
|
data_BaMn4O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62
_cell_length_b 6.62
_cell_length_c 10.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn4O7
_chemical_formula_sum 'Ba2 Mn8 O14'
_cell_volume 411.48
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.31 0.91 0.02 1.0
Ba Ba1 1 0.0 0.82 0.44 1.0
Mn Mn2 1 0.94 0.97 0.08 1.0
Mn Mn3 1 0.63 0.77 0.49 1.0
Mn Mn4 1 0.0 0.94 0.49 1.0
Mn Mn5 1 0.31 0.8 0.08 1.0
Mn Mn6 1 0.68 0.97 0.08 1.0
Mn Mn7 1 0.37 0.77 0.49 1.0
Mn Mn8 1 0.0 0.0 0.84 1.0
Mn Mn9 1 0.0 0.0 0.26 1.0
O O10 1 0.19 0.83 0.14 1.0
O O11 1 0.88 0.91 0.56 1.0
O O12 1 0.0 0.66 0.56 1.0
O O13 1 0.31 0.08 0.14 1.0
O O14 1 0.44 0.83 0.14 1.0
O O15 1 0.12 0.91 0.56 1.0
O O16 1 0.0 0.0 0.25 1.0
O O17 1 0.0 0.0 0.83 1.0
O O18 1 0.9 0.73 0.77 1.0
O O19 1 0.59 0.01 0.19 1.0
O O20 1 0.0 0.45 0.19 1.0
O O21 1 0.31 0.28 0.77 1.0
O O22 1 0.41 0.01 0.19 1.0
O O23 1 0.72 0.73 0.77 1.0
|
data_BaMn4O7
_symmetry_space_group_name_H-M P1
_cell_length_a 6.62
_cell_length_b 6.62
_cell_length_c 10.83
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMn4O7
_chemical_formula_sum 'Ba2 Mn8 O14'
_cell_volume 411.48
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.0 0.82 0.44 1.0
Ba Ba1 1 0.31 0.91 0.02 1.0
Mn Mn2 1 0.0 0.0 0.26 1.0
Mn Mn3 1 0.0 0.0 0.84 1.0
Mn Mn4 1 0.0 0.94 0.49 1.0
Mn Mn5 1 0.31 0.8 0.08 1.0
Mn Mn6 1 0.37 0.77 0.49 1.0
Mn Mn7 1 0.63 0.77 0.49 1.0
Mn Mn8 1 0.68 0.97 0.08 1.0
Mn Mn9 1 0.94 0.97 0.08 1.0
O O10 1 0.0 0.0 0.25 1.0
O O11 1 0.0 0.0 0.83 1.0
O O12 1 0.0 0.45 0.19 1.0
O O13 1 0.0 0.66 0.56 1.0
O O14 1 0.12 0.91 0.56 1.0
O O15 1 0.19 0.83 0.14 1.0
O O16 1 0.31 0.08 0.14 1.0
O O17 1 0.31 0.28 0.77 1.0
O O18 1 0.41 0.01 0.19 1.0
O O19 1 0.44 0.83 0.14 1.0
O O20 1 0.59 0.01 0.19 1.0
O O21 1 0.72 0.73 0.77 1.0
O O22 1 0.88 0.91 0.56 1.0
O O23 1 0.9 0.73 0.77 1.0
|
Ba Ba Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O 6.62 6.62 10.83 90 90 120
|
Ba Ba Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O
|
6.6 6.6 10.8
90 90 119
Ba
0.31 0.91 0.02
Ba
0.00 0.82 0.44
Mn
0.94 0.97 0.08
Mn
0.63 0.77 0.49
Mn
0.00 0.94 0.49
Mn
0.31 0.80 0.08
Mn
0.68 0.97 0.08
Mn
0.37 0.77 0.49
Mn
0.00 0.00 0.84
Mn
0.00 0.00 0.26
O
0.19 0.83 0.14
O
0.88 0.91 0.56
O
0.00 0.66 0.56
O
0.31 0.08 0.14
O
0.44 0.83 0.14
O
0.12 0.91 0.56
O
0.00 0.00 0.25
O
0.00 0.00 0.83
O
0.90 0.73 0.77
O
0.59 0.01 0.19
O
0.00 0.45 0.19
O
0.31 0.28 0.77
O
0.41 0.01 0.19
O
0.72 0.73 0.77
|
hexagonal
|
Ba Ba Mn Mn Mn Mn Mn Mn Mn Mn O O O O O O O O O O O O O O 0 5 o o o 0 10 o o o 1 4 o o o 1 12 o o o 2 6 o o o 2 16 + + o 2 9 + + o 3 7 o o o 3 11 o o o 4 11 - o o 4 15 o o o 5 10 o o o 5 14 o o o 5 20 o o o 6 14 o o o 6 19 o + o 8 17 o o o 8 21 o o o 9 16 o o o 10 22 o + o 10 13 o + o 10 20 o o o 12 15 o o o 13 22 o o o 14 19 o + o 14 20 o o o 17 21 o o o 18 23 o o o 19 22 o o o 19 20 + o o
|
Ba
Ba 1 4.9
Mn 1 4.0 2 102
Mn 2 4.4 3 43 1 167
Mn 2 1.0 4 113 1 -124
Mn 1 1.0 3 65 2 -44
Mn 3 1.7 6 15 1 43
Mn 4 1.7 2 8 5 76
Mn 8 5.8 4 89 2 159
Mn 6 5.0 8 64 4 85
O 6 1.1 1 89 7 130
O 4 1.6 8 137 3 119
O 2 1.7 5 95 8 58
O 10 2.3 6 72 7 -39
O 6 1.0 7 42 11 -58
O 5 1.2 13 45 2 -125
O 10 0.1 14 55 15 86
O 9 0.1 13 55 8 -67
O 12 2.6 4 115 8 88
O 14 2.2 17 127 10 31
O 11 2.2 6 89 15 -91
O 18 2.1 9 108 19 -5
O 14 1.1 20 19 17 -11
O 19 1.2 12 74 22 -42
| null |
xnDmZ4IVctlTNxuCX4zpMaGScxt0
|
R3m
Ba (1a) [Ga][Ba][Ru]
K (1a) [K][Ga]
Ga (1a) [K][Ga][Ba]
Ru (1a) [Ru]=[Ba]
|
BaGaKRu
|
data_KBaGaRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 5.47
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaGaRu
_chemical_formula_sum 'K1 Ba1 Ga1 Ru1'
_cell_volume 116.03
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K2 1 0.0 0.0 0.0 1.0
Ba Ba0 1 0.87 0.87 0.87 1.0
Ga Ga1 1 0.94 0.94 0.94 1.0
Ru Ru3 1 0.81 0.81 0.81 1.0
|
data_KBaGaRu
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 13.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural KBaGaRu
_chemical_formula_sum 'K3 Ba3 Ga3 Ru3'
_cell_volume 348.1
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 3 0.0 0.0 0.0 1.0
Ba Ba1 3 0.0 0.0 0.13 1.0
Ga Ga2 3 0.0 0.0 0.06 1.0
Ru Ru3 3 0.0 0.0 0.19 1.0
|
K Ba Ga Ru 5.47 5.47 5.47 60 60 60
|
K Ba Ga Ru
|
5.5 5.5 5.5
59 59 59
K
0.00 0.00 0.00
Ba
0.87 0.87 0.87
Ga
0.94 0.94 0.94
Ru
0.81 0.81 0.81
|
cubic
|
K Ba Ga Ru 0 2 - - - 1 3 o o o 1 2 o o o
|
K
Ba 1 11.7
Ga 2 0.9 1 180
Ru 2 0.8 3 180 1 90
| null |
p6IHO3bOyDsMjZJ4V99qu8aEk-9v
|
R3m
Ag (1a) [Se]1[Ca][Se][Ca][Se][Ca]1.[Zn][Ag][Ca][Zn].[Zn].[Zn]
Zn (1a) [Se][Ca][Ag].[Se][Ca][Ag].[Se][Ca][Ag].[Zn][Ag].[Se]
Ca (1a) [Se][Ca][Ag].[Zn][Ag].[Zn][Ag].[Zn][Ag].[Se].[Se].[Se]
Se (1a) [Zn][Ag][Ca][Se][Ca][Ag]([Ca][Ag][Zn])[Zn].[Ca].[Zn]
|
AgCaSeZn
|
data_CaZnAgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 5.0
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZnAgSe
_chemical_formula_sum 'Ca1 Zn1 Ag1 Se1'
_cell_volume 88.38
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca1 1 0.0 0.0 0.0 1.0
Zn Zn3 1 0.54 0.54 0.54 1.0
Ag Ag0 1 0.77 0.77 0.77 1.0
Se Se2 1 0.3 0.3 0.3 1.0
|
data_CaZnAgSe
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 12.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CaZnAgSe
_chemical_formula_sum 'Ca3 Zn3 Ag3 Se3'
_cell_volume 265.13
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 3 0.0 0.0 0.0 1.0
Zn Zn1 3 0.0 0.0 0.46 1.0
Ag Ag2 3 0.0 0.0 0.23 1.0
Se Se3 3 0.0 0.0 0.7 1.0
|
Ca Zn Ag Se 5.0 5.0 5.0 60 60 60
|
Ca Zn Ag Se
|
5.0 5.0 5.0
59 59 59
Ca
0.00 0.00 0.00
Zn
0.54 0.54 0.54
Ag
0.77 0.77 0.77
Se
0.30 0.30 0.30
|
cubic
|
Ca Zn Ag Se 0 2 - - - 0 2 - - o 0 2 o - - 0 2 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 2 3 o o + 2 3 o + o 2 3 + o o
|
Ca
Zn 1 6.6
Ag 2 2.8 1 180
Se 2 2.9 1 0 3 -90
|
CaAgZnSe crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 7-coordinate geometry to four equivalent Ag(1), three equivalent Zn(1), and three equivalent Se(1) atoms. There is one shorter (2.85 Å) and three longer (3.14 Å) Ca(1)-Ag(1) bond lengths. All Ca(1)-Zn(1) bond lengths are 3.30 Å. All Ca(1)-Se(1) bond lengths are 2.91 Å. Ag(1) is bonded in a 11-coordinate geometry to four equivalent Ca(1), four equivalent Zn(1), and three equivalent Se(1) atoms. There is one shorter (2.85 Å) and three longer (3.14 Å) Ag(1)-Zn(1) bond lengths. All Ag(1)-Se(1) bond lengths are 3.30 Å. Zn(1) is bonded in a 11-coordinate geometry to three equivalent Ca(1), four equivalent Ag(1), and four equivalent Se(1) atoms. There is one shorter (2.85 Å) and three longer (3.14 Å) Zn(1)-Se(1) bond lengths. Se(1) is bonded to three equivalent Ca(1), three equivalent Ag(1), and four equivalent Zn(1) atoms to form a mixture of distorted face and corner-sharing SeCa3Zn4Ag3 trigonal pyramids.
|
0syy2s7XF5trdWt4t0F0UX94Ejqa
|
R3m
Nb (1a) [La][Nb]([Hf])([Hf])[Hf]
Sc (1a) [La][Sc]([Hf])([La])[La]
Hf (1a) [Sc][Hf]([La])([Nb])([Nb])[Nb]
La (1a) [Sc][La]([Hf])([Nb])([Sc])[Sc]
|
HfLaNbSc
|
data_LaHfScNb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14
_cell_length_b 5.14
_cell_length_c 5.14
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHfScNb
_chemical_formula_sum 'La1 Hf1 Sc1 Nb1'
_cell_volume 95.75
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La1 1 0.63 0.63 0.63 1.0
Hf Hf0 1 0.82 0.82 0.82 1.0
Sc Sc3 1 0.0 0.0 0.0 1.0
Nb Nb2 1 0.45 0.45 0.45 1.0
|
data_LaHfScNb
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.14
_cell_length_b 5.14
_cell_length_c 12.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LaHfScNb
_chemical_formula_sum 'La3 Hf3 Sc3 Nb3'
_cell_volume 287.24
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 3 0.0 0.0 0.37 1.0
Hf Hf1 3 0.0 0.0 0.18 1.0
Sc Sc2 3 0.0 0.0 0.0 1.0
Nb Nb3 3 0.0 0.0 0.55 1.0
|
La Hf Sc Nb 5.14 5.14 5.14 60 60 60
|
La Hf Sc Nb
|
5.1 5.1 5.1
59 59 59
La
0.63 0.63 0.63
Hf
0.82 0.82 0.82
Sc
0.00 0.00 0.00
Nb
0.45 0.45 0.45
|
cubic
|
La Hf Sc Nb 0 3 o o o 0 1 o o o 1 2 + + +
|
La
Hf 1 2.4
Sc 1 7.9 2 180
Nb 1 2.3 2 180 3 -90
|
LaScHfNb crystallizes in the trigonal R3m space group. La(1) is bonded in a 2-coordinate geometry to three equivalent Sc(1), one Hf(1), and one Nb(1) atom. All La(1)-Sc(1) bond lengths are 3.00 Å. The La(1)-Hf(1) bond length is 2.32 Å. The La(1)-Nb(1) bond length is 2.32 Å. Sc(1) is bonded in a 7-coordinate geometry to three equivalent La(1), one Hf(1), and three equivalent Nb(1) atoms. The Sc(1)-Hf(1) bond length is 2.32 Å. All Sc(1)-Nb(1) bond lengths are 3.29 Å. Hf(1) is bonded in a 5-coordinate geometry to one La(1), one Sc(1), and three equivalent Nb(1) atoms. All Hf(1)-Nb(1) bond lengths are 3.00 Å. Nb(1) is bonded in a distorted single-bond geometry to one La(1), three equivalent Sc(1), and three equivalent Hf(1) atoms.
|
vSuwdztWWJvoYRUG-6ARz8dad0vG
|
R3m
Hg (1a) [Ge][Hg]([Tl])([Tl])[Tl].[Ge].[Ge].[Ge]
Tl (1a) [Ge][Tl]([Hg])[Ge].[Hg].[Hg]
Ge (1a) [Ge][Tl]1[Hg][Tl]([Ge])[Hg][Tl]([Hg]1)[Ge].[Ge][Tl]
Ge (1a) [Hg][Ge][Tl].[Ge].[Ge].[Ge]
|
Ge2HgTl
|
data_TlHgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 5.11
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlHgGe2
_chemical_formula_sum 'Tl1 Hg1 Ge2'
_cell_volume 94.55
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl3 1 0.62 0.62 0.62 1.0
Hg Hg2 1 0.0 0.0 0.0 1.0
Ge Ge0 1 0.42 0.42 0.42 1.0
Ge Ge1 1 0.81 0.81 0.81 1.0
|
data_TlHgGe2
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 12.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural TlHgGe2
_chemical_formula_sum 'Tl3 Hg3 Ge6'
_cell_volume 283.66
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 3 0.0 0.0 0.38 1.0
Hg Hg1 3 0.0 0.0 0.0 1.0
Ge Ge2 3 0.0 0.0 0.19 1.0
Ge Ge3 3 0.0 0.0 0.58 1.0
|
Tl Hg Ge Ge 5.11 5.11 5.11 60 60 60
|
Tl Hg Ge Ge
|
5.1 5.1 5.1
59 59 59
Tl
0.62 0.62 0.62
Hg
0.00 0.00 0.00
Ge
0.42 0.42 0.42
Ge
0.81 0.81 0.81
|
cubic
|
Tl Hg Ge Ge 0 2 o o o 0 3 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 3 - - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 - o o 2 3 o - o 2 3 o o -
|
Tl
Hg 1 7.8
Ge 1 2.5 2 0
Ge 1 2.4 3 180 2 -90
|
HgTlGe2 crystallizes in the trigonal R3m space group. Hg(1) is bonded in a 4-coordinate geometry to three equivalent Tl(1) and one Ge(2) atom. All Hg(1)-Tl(1) bond lengths are 3.02 Å. The Hg(1)-Ge(2) bond length is 2.41 Å. Tl(1) is bonded in a 5-coordinate geometry to three equivalent Hg(1), one Ge(1), and one Ge(2) atom. The Tl(1)-Ge(1) bond length is 2.41 Å. The Tl(1)-Ge(2) bond length is 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a single-bond geometry to one Tl(1) atom. In the second Ge site, Ge(2) is bonded in a 2-coordinate geometry to one Hg(1) and one Tl(1) atom.
|
DYKmpHlMBX9WNL-utJLujiGhRIDa
|
P1
Mo (1a) [Ba][Mo]=[Ba]
Ba (1a) [Mo][Ba][Mo]
Ba (1a) [Zr]=[Ba]
Zr (1a) [Zr]=[Ba]
|
Ba2MoZr
|
data_Ba2ZrMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42
_cell_length_b 4.58
_cell_length_c 9.16
_cell_angle_alpha 90.0
_cell_angle_beta 93.51
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZrMo
_chemical_formula_sum 'Ba2 Zr1 Mo1'
_cell_volume 143.26
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.83 0.29 0.48 1.0
Ba Ba1 1 0.39 0.0 0.97 1.0
Zr Zr3 1 0.54 0.0 0.04 1.0
Mo Mo2 1 0.39 0.29 0.38 1.0
|
data_Ba2ZrMo
_symmetry_space_group_name_H-M P1
_cell_length_a 3.42
_cell_length_b 4.58
_cell_length_c 9.16
_cell_angle_alpha 90.0
_cell_angle_beta 93.51
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZrMo
_chemical_formula_sum 'Ba2 Zr1 Mo1'
_cell_volume 143.26
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.39 0.0 0.97 1.0
Ba Ba1 1 0.83 0.29 0.48 1.0
Zr Zr2 1 0.54 0.0 0.04 1.0
Mo Mo3 1 0.39 0.29 0.38 1.0
|
Ba Ba Zr Mo 3.42 4.58 9.16 90 93 90
|
Ba Ba Zr Mo
|
3.4 4.6 9.2
90 93 90
Ba
0.83 0.29 0.48
Ba
0.39 0.00 0.97
Zr
0.54 0.00 0.04
Mo
0.39 0.29 0.38
|
monoclinic
|
Ba Ba Zr Mo 0 3 o o o 1 2 o o +
|
Ba
Ba 1 5.0
Zr 1 4.3 2 134
Mo 1 1.7 3 50 2 -60
| null |
mMwFMrVPvaoC9R9wjyNTdwNKS_dG
|
R3m
Pt (1a) [As][Pt](=[As])[As]
As (1a) [Pt][As]([Pt])[Pt]
|
AsPt
|
data_AsPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.7
_cell_length_b 3.7
_cell_length_c 3.7
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPt
_chemical_formula_sum 'As1 Pt1'
_cell_volume 35.89
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 1 0.0 0.0 0.0 1.0
Pt Pt1 1 0.62 0.62 0.62 1.0
|
data_AsPt
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.7
_cell_length_b 3.7
_cell_length_c 9.07
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural AsPt
_chemical_formula_sum 'As3 Pt3'
_cell_volume 107.67
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
As As0 3 0.0 0.0 0.0 1.0
Pt Pt1 3 0.0 0.0 0.38 1.0
|
As Pt 3.7 3.7 3.7 60 60 60
|
As Pt
|
3.7 3.7 3.7
59 59 59
As
0.00 0.00 0.00
Pt
0.62 0.62 0.62
|
cubic
|
As Pt 0 1 - - o 0 1 - o - 0 1 o - -
|
As
Pt 1 5.6
| null |
_r8plE_BhkmEjS9oKXsiGGAN3WdR
|
P1
Sn (1a) [P][Sn]=[Rh]
Rh (1a) [Rh][Rh]([Sn])[Rh]
Rh (1a) [Rh][Rh]=[Rh]
P (1a) [Sn][P][Sn]
|
PRh2Sn
|
data_SnPRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16
_cell_length_b 3.58
_cell_length_c 5.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPRh2
_chemical_formula_sum 'Sn1 P1 Rh2'
_cell_volume 65.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn3 1 0.58 0.79 0.7 1.0
P P0 1 0.0 0.0 0.89 1.0
Rh Rh1 1 0.58 0.79 0.44 1.0
Rh Rh2 1 0.0 0.0 0.43 1.0
|
data_SnPRh2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.16
_cell_length_b 3.58
_cell_length_c 5.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnPRh2
_chemical_formula_sum 'Sn1 P1 Rh2'
_cell_volume 65.42
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.58 0.79 0.7 1.0
P P1 1 0.0 0.0 0.89 1.0
Rh Rh2 1 0.0 0.0 0.43 1.0
Rh Rh3 1 0.58 0.79 0.44 1.0
|
Sn P Rh Rh 3.16 3.58 5.78 90 90 90
|
Sn P Rh Rh
|
3.2 3.6 5.8
90 90 90
Sn
0.58 0.79 0.70
P
0.00 0.00 0.89
Rh
0.58 0.79 0.44
Rh
0.00 0.00 0.43
|
orthorhombic
|
Sn P Rh Rh 0 2 o o o 0 1 + + o 0 1 o + o 2 3 + + o
|
Sn
P 1 3.5
Rh 1 1.5 2 108
Rh 2 2.7 3 52 1 180
| null |
yzp_6PBOCpfR7iXgjpNRlGTqZAAN
|
P1
Ga (1a) [Ga][Ga][Ga][Pb].[P].[P].[Ga].[Ga]
Ga (1a) [Ga][Pb][Pb][Ga]([Ga])[Ga].[P].[Ga]
P (1a) [P].[Pb]
Pb (1a) [P].[Pb]
|
Ga2PPb
|
data_Ga2PPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43
_cell_length_b 5.43
_cell_length_c 3.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 111.93
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2PPb
_chemical_formula_sum 'Ga2 P1 Pb1'
_cell_volume 88.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.52 0.75 0.61 1.0
Ga Ga1 1 0.52 0.25 0.61 1.0
P P2 1 0.0 0.0 0.0 1.0
Pb Pb3 1 0.04 0.0 0.0 1.0
|
data_Ga2PPb
_symmetry_space_group_name_H-M P1
_cell_length_a 3.22
_cell_length_b 5.43
_cell_length_c 5.43
_cell_angle_alpha 111.93
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2PPb
_chemical_formula_sum 'Ga2 P1 Pb1'
_cell_volume 88.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.61 0.52 0.25 1.0
Ga Ga1 1 0.61 0.52 0.75 1.0
P P2 1 0.0 0.0 0.0 1.0
Pb Pb3 1 0.0 0.04 0.0 1.0
|
Ga Ga P Pb 5.43 5.43 3.22 90 90 111
|
Ga Ga P Pb
|
5.4 5.4 3.2
90 90 111
Ga
0.52 0.75 0.61
Ga
0.52 0.25 0.61
P
0.00 0.00 0.00
Pb
0.04 0.00 0.00
|
orthorhombic
|
Ga Ga P Pb 0 1 o + o 0 1 o o o 0 2 + + o 0 2 + + + 0 3 + + o 0 3 + + + 0 0 o o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 1 o o + 2 3 o o o
|
Ga
Ga 1 2.7
P 2 3.3 1 95
Pb 3 0.2 2 45 1 128
|
Ga2PbP crystallizes in the triclinic P1 space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 3-coordinate geometry to two equivalent Ga(2) and one P(1) atom. There is one shorter (2.70 Å) and one longer (2.73 Å) Ga(1)-Ga(2) bond length. The Ga(1)-P(1) bond length is 2.75 Å. In the second Ga site, Ga(2) is bonded in a 4-coordinate geometry to two equivalent Ga(1) and two equivalent Pb(1) atoms. There is one shorter (2.75 Å) and one longer (3.14 Å) Ga(2)-Pb(1) bond length. Pb(1) is bonded in a single-bond geometry to two equivalent Ga(2) and one P(1) atom. The Pb(1)-P(1) bond length is 0.22 Å. P(1) is bonded in a single-bond geometry to one Ga(1) and one Pb(1) atom.
|
0BWFHN2ZYX2NvSo08ZuHuwq0Va47
|
P1
Cu (1a) [Cu]#[Cu]
Se (1a) [Cu]=[Se]
Cu (1a) [Cu][Cu]=[Se]
Mg (1a) [Mg]=[Cu]
|
Cu2MgSe
|
data_MgCu2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.34
_cell_length_b 3.34
_cell_length_c 5.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 100.41
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2Se
_chemical_formula_sum 'Mg1 Cu2 Se1'
_cell_volume 63.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg2 1 0.0 0.0 0.91 1.0
Cu Cu0 1 0.0 0.0 0.64 1.0
Cu Cu1 1 0.13 0.0 0.54 1.0
Se Se3 1 0.13 0.0 0.39 1.0
|
data_MgCu2Se
_symmetry_space_group_name_H-M P1
_cell_length_a 3.34
_cell_length_b 3.34
_cell_length_c 5.79
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 100.41
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCu2Se
_chemical_formula_sum 'Mg1 Cu2 Se1'
_cell_volume 63.41
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.91 1.0
Cu Cu1 1 0.0 0.0 0.64 1.0
Cu Cu2 1 0.13 0.0 0.54 1.0
Se Se3 1 0.13 0.0 0.39 1.0
|
Mg Cu Cu Se 3.34 3.34 5.79 90 90 100
|
Mg Cu Cu Se
|
3.3 3.3 5.8
90 90 100
Mg
0.00 0.00 0.91
Cu
0.00 0.00 0.64
Cu
0.13 0.00 0.54
Se
0.13 0.00 0.39
|
orthorhombic
|
Mg Cu Cu Se 0 1 o o o 1 2 o o o 2 3 o o o
|
Mg
Cu 1 1.6
Cu 2 0.7 1 143
Se 3 0.9 2 143 1 180
| null |
mVjMt67YihhTSdGsUnDvNLtCGeSK
|
P1
Pd (1a) [Pd][Pd](=[Sn])[Sn]
Pd (1a) [Zr]#[Pd].[Zr].[Pd].[Sn].[Sn]
Zr (1a) [Zr].[Sn]
Sn (1a) [Zr].[Sn]
|
Pd2SnZr
|
data_ZrSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43
_cell_length_b 5.43
_cell_length_c 3.07
_cell_angle_alpha 103.12
_cell_angle_beta 103.12
_cell_angle_gamma 113.14
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSnPd2
_chemical_formula_sum 'Zr1 Sn1 Pd2'
_cell_volume 75.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr3 1 0.0 0.0 0.0 1.0
Sn Sn2 1 0.99 0.0 0.0 1.0
Pd Pd0 1 0.86 0.27 0.4 1.0
Pd Pd1 1 0.86 0.73 0.4 1.0
|
data_ZrSnPd2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.07
_cell_length_b 5.43
_cell_length_c 5.43
_cell_angle_alpha 113.14
_cell_angle_beta 103.12
_cell_angle_gamma 103.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSnPd2
_chemical_formula_sum 'Zr1 Sn1 Pd2'
_cell_volume 75.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.0 0.0 0.0 1.0
Sn Sn1 1 0.0 0.99 0.0 1.0
Pd Pd2 1 0.4 0.86 0.73 1.0
Pd Pd3 1 0.4 0.86 0.27 1.0
|
Zr Sn Pd Pd 5.43 5.43 3.07 103 103 113
|
Zr Sn Pd Pd
|
5.4 5.4 3.1
103 103 113
Zr
0.00 0.00 0.00
Sn
0.99 0.00 0.00
Pd
0.86 0.27 0.40
Pd
0.86 0.73 0.40
|
monoclinic
|
Zr Sn Pd Pd 0 1 - o o 0 2 - o o 0 3 - - o 0 3 - - - 1 2 o o o 1 3 o - o 1 3 o - - 2 3 o o o
|
Zr
Sn 1 5.4
Pd 2 2.1 1 43
Pd 3 2.5 2 133 1 -103
| null |
h2I6TCNt4zEUT4oKzmG9-xCGGJu1
|
R3m
Na (1a) [Na][Al]
Al (1a) [Na][Al]
Na (3b) [Na][Al][Na]
|
AlNa4
|
data_Na4Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19
_cell_length_b 6.19
_cell_length_c 6.19
_cell_angle_alpha 109.47
_cell_angle_beta 109.47
_cell_angle_gamma 109.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Al
_chemical_formula_sum 'Na4 Al1'
_cell_volume 182.71
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.79 0.21 0.79 1.0
Na Na2 1 0.79 0.79 0.79 1.0
Na Na3 1 0.79 0.79 0.21 1.0
Na Na4 1 0.21 0.79 0.79 1.0
Al Al0 1 0.0 0.0 0.0 1.0
|
data_Na4Al
_symmetry_space_group_name_H-M R3m
_cell_length_a 10.11
_cell_length_b 10.11
_cell_length_c 6.19
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Na4Al
_chemical_formula_sum 'Na12 Al3'
_cell_volume 548.14
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 9 0.19 0.38 0.6 1.0
Na Na1 3 0.0 0.0 0.79 1.0
Al Al2 3 0.0 0.0 0.0 1.0
|
Na Na Na Na Al 6.19 6.19 6.19 109 109 109
|
Na Na Na Na Al
|
6.2 6.2 6.2
109 109 109
Na
0.79 0.21 0.79
Na
0.79 0.79 0.79
Na
0.79 0.79 0.21
Na
0.21 0.79 0.79
Al
0.00 0.00 0.00
|
cubic
|
Na Na Na Na Al 0 4 + o + 0 1 o - o 1 4 + + + 1 2 o o + 1 3 + o o 2 4 + + o 3 4 o + +
|
Na
Na 1 3.6
Na 2 3.6 1 109
Na 2 3.6 3 109 1 -120
Al 2 4.9 1 71 3 60
| null |
0KfodorJq6axXF3HDKR4etVHnxtq
|
P1
Y (1a) [Au][Y]1[Tl][Tl]1
Au (1a) [Y][Au]=[Tl]
Tl (1a) [Y][Tl]([Tl])[Au]
Tl (1a) [Y][Tl][Tl]
|
AuTl2Y
|
data_YTl2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.9
_cell_length_b 5.9
_cell_length_c 5.9
_cell_angle_alpha 138.34
_cell_angle_beta 130.83
_cell_angle_gamma 66.37
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTl2Au
_chemical_formula_sum 'Y1 Tl2 Au1'
_cell_volume 101.83
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y3 1 0.0 0.0 0.76 1.0
Tl Tl1 1 0.0 0.0 0.15 1.0
Tl Tl2 1 0.0 0.46 0.45 1.0
Au Au0 1 0.1 0.0 0.52 1.0
|
data_YTl2Au
_symmetry_space_group_name_H-M P1
_cell_length_a 4.2
_cell_length_b 4.91
_cell_length_c 5.9
_cell_angle_alpha 114.59
_cell_angle_beta 110.83
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTl2Au
_chemical_formula_sum 'Y1 Tl2 Au1'
_cell_volume 101.83
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.24 0.24 0.24 1.0
Tl Tl1 1 0.55 0.0 0.0 1.0
Tl Tl2 1 0.85 0.85 0.85 1.0
Au Au3 1 0.58 0.48 0.58 1.0
|
Y Tl Tl Au 5.9 5.9 5.9 138 130 66
|
Y Tl Tl Au
|
5.9 5.9 5.9
138 130 66
Y
0.00 0.00 0.76
Tl
0.00 0.00 0.15
Tl
0.00 0.46 0.45
Au
0.10 0.00 0.52
|
orthorhombic
|
Y Tl Tl Au 0 2 o - o 0 3 o o o 0 1 o o + 1 2 o o o 1 3 o o o
|
Y
Tl 1 3.6
Tl 2 1.8 1 98
Au 2 1.9 1 14 3 100
| null |
N3Fa4OxUeORMLJfSZjAVrkv-3C56
|
R3m
B (1a) B#[As]
As (1a) B#[As]
Al (1a) [Al]#[As]
As (1a) [Al]#[As]
|
AlAs2B
|
data_AlBAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 4.47
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlBAs2
_chemical_formula_sum 'Al1 B1 As2'
_cell_volume 62.95
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.58 0.58 0.58 1.0
B B3 1 0.0 0.0 0.0 1.0
As As1 1 0.74 0.74 0.74 1.0
As As2 1 0.16 0.16 0.16 1.0
|
data_AlBAs2
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural AlBAs2
_chemical_formula_sum 'Al3 B3 As6'
_cell_volume 188.84
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 3 0.0 0.0 0.42 1.0
B B1 3 0.0 0.0 0.0 1.0
As As2 3 0.0 0.0 0.26 1.0
As As3 3 0.0 0.0 0.84 1.0
|
Al B As As 4.47 4.47 4.47 60 60 60
|
Al B As As
|
4.5 4.5 4.5
59 59 59
Al
0.58 0.58 0.58
B
0.00 0.00 0.00
As
0.74 0.74 0.74
As
0.16 0.16 0.16
|
cubic
|
Al B As As 0 2 o o o 1 3 o o o
|
Al
B 1 6.4
As 1 1.8 2 180
As 2 1.8 1 0 3 -90
| null |
U1ojWbVZcX01M5yIIe7-p5G9MDj_
|
Cm
Zn (1a) [Al]#[Zn]
Al (1a) [Zn]=[Al]1[B][B]1
B (2b) [Al]1[B][B]1
|
AlB2Zn
|
data_AlZnB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16
_cell_length_b 4.16
_cell_length_c 4.16
_cell_angle_alpha 128.35
_cell_angle_beta 128.35
_cell_angle_gamma 76.06
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZnB2
_chemical_formula_sum 'Al1 Zn1 B2'
_cell_volume 42.93
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.0 0.0 0.0 1.0
Zn Zn3 1 0.0 0.0 0.27 1.0
B B1 1 0.81 0.0 0.64 1.0
B B2 1 0.0 0.81 0.64 1.0
|
data_AlZnB2
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.12
_cell_length_b 5.12
_cell_length_c 4.16
_cell_angle_alpha 90.0
_cell_angle_beta 128.03
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural AlZnB2
_chemical_formula_sum 'Al2 Zn2 B4'
_cell_volume 85.87
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 2 0.0 0.0 0.0 1.0
Zn Zn1 2 0.0 0.0 0.27 1.0
B B2 4 0.09 0.09 0.83 1.0
|
Al Zn B B 4.16 4.16 4.16 128 128 76
|
Al Zn B B
|
4.2 4.2 4.2
128 128 76
Al
0.00 0.00 0.00
Zn
0.00 0.00 0.27
B
0.81 0.00 0.64
B
0.00 0.81 0.64
|
tetragonal
|
Al Zn B B 0 2 - o - 0 3 o - - 0 1 o o o 2 3 + - o
|
Al
Zn 1 1.1
B 2 2.7 1 78
B 2 2.7 1 78 3 104
| null |
MDfOICTLvVNZrbzh-59_0UYgewgI
|
R3m
Ti (1a) [Hg][Ti]#[Mo]
Hg (1a) [Ti][Hg]([Mo])([Mo])[Mo]
Mo (1a) [Ti][Hg]1[Mo]23[Ti]1([Hg]2[Ti])[Hg]3[Ti]
|
HgMoTi
|
data_TiHgMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 4.5
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiHgMo
_chemical_formula_sum 'Ti1 Hg1 Mo1'
_cell_volume 64.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti2 1 0.0 0.0 0.0 1.0
Hg Hg0 1 0.18 0.18 0.18 1.0
Mo Mo1 1 0.78 0.78 0.78 1.0
|
data_TiHgMo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 11.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural TiHgMo
_chemical_formula_sum 'Ti3 Hg3 Mo3'
_cell_volume 193.84
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 3 0.0 0.0 0.0 1.0
Hg Hg1 3 0.0 0.0 0.82 1.0
Mo Mo2 3 0.0 0.0 0.22 1.0
|
Ti Hg Mo 4.5 4.5 4.5 60 60 60
|
Ti Hg Mo
|
4.5 4.5 4.5
59 59 59
Ti
0.00 0.00 0.00
Hg
0.18 0.18 0.18
Mo
0.78 0.78 0.78
|
cubic
|
Ti Hg Mo 0 2 - - - 0 2 - o - 0 2 o - - 0 2 - - o 0 1 o o o 1 2 o - - 1 2 - o - 1 2 - - o
|
Ti
Hg 1 2.0
Mo 2 6.6 1 180
|
TiMoHg is half-Heusler structured and crystallizes in the trigonal R3m space group. Ti(1) is bonded in a 8-coordinate geometry to four equivalent Mo(1) and four equivalent Hg(1) atoms. There is one shorter (2.46 Å) and three longer (2.87 Å) Ti(1)-Mo(1) bond lengths. There is one shorter (2.04 Å) and three longer (3.07 Å) Ti(1)-Hg(1) bond lengths. Mo(1) is bonded in a 7-coordinate geometry to four equivalent Ti(1) and three equivalent Hg(1) atoms. All Mo(1)-Hg(1) bond lengths are 2.73 Å. Hg(1) is bonded in a distorted single-bond geometry to four equivalent Ti(1) and three equivalent Mo(1) atoms.
|
Myl11SVf0ejoTgW2zOQPoWllTedG
|
R3m
Be (1a) [Be]=[Hg]
Hg (1a) [Be]=[Hg]
Be (1a) [Be]=[Nb]
Nb (1a) [Be]=[Nb]
|
Be2HgNb
|
data_Be2NbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41
_cell_length_b 4.41
_cell_length_c 4.41
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be2NbHg
_chemical_formula_sum 'Be2 Nb1 Hg1'
_cell_volume 60.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.56 0.56 0.56 1.0
Be Be1 1 0.0 0.0 0.0 1.0
Nb Nb3 1 0.12 0.12 0.12 1.0
Hg Hg2 1 0.68 0.68 0.68 1.0
|
data_Be2NbHg
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.41
_cell_length_b 4.41
_cell_length_c 10.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Be2NbHg
_chemical_formula_sum 'Be6 Nb3 Hg3'
_cell_volume 181.95
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 3 0.0 0.0 0.0 1.0
Be Be1 3 0.0 0.0 0.44 1.0
Nb Nb2 3 0.0 0.0 0.88 1.0
Hg Hg3 3 0.0 0.0 0.32 1.0
|
Be Be Nb Hg 4.41 4.41 4.41 60 60 60
|
Be Be Nb Hg
|
4.4 4.4 4.4
59 59 59
Be
0.56 0.56 0.56
Be
0.00 0.00 0.00
Nb
0.12 0.12 0.12
Hg
0.68 0.68 0.68
|
cubic
|
Be Be Nb Hg 0 3 o o o 1 2 o o o
|
Be
Be 1 6.0
Nb 2 1.3 1 0
Hg 1 1.3 3 180 2 90
| null |
ZcAIEvxlX4j8RrZXkvkVlGZ4dCKR
|
P1
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Tb (1a) [Ni]#[Tb]
Tb (1a) [Ni]#[Tb]
Ni (1a) [Ni].[Ni]
Ni (1a) [Ni].[Ni]
Ni (1a) [Ni][Ni]([Tb])[Ni].[Ni]
Ni (1a) [Ni][Ni][Ni]([Tb])[Ni]
|
Ni6Tb2
|
data_TbNi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52
_cell_length_b 5.52
_cell_length_c 4.28
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNi3
_chemical_formula_sum 'Tb2 Ni6'
_cell_volume 112.99
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb6 1 0.0 0.19 0.07 1.0
Tb Tb7 1 0.76 0.59 0.21 1.0
Ni Ni0 1 0.0 0.41 0.21 1.0
Ni Ni1 1 0.54 0.08 0.21 1.0
Ni Ni2 1 0.46 0.08 0.21 1.0
Ni Ni3 1 0.76 0.37 0.07 1.0
Ni Ni4 1 0.23 0.71 0.07 1.0
Ni Ni5 1 0.3 0.71 0.07 1.0
|
data_TbNi3
_symmetry_space_group_name_H-M P-1
_cell_length_a 4.28
_cell_length_b 5.52
_cell_length_c 5.52
_cell_angle_alpha 120.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural TbNi3
_chemical_formula_sum 'Tb2 Ni6'
_cell_volume 112.99
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 2 0.07 0.38 0.2 1.0
Ni Ni1 2 0.07 0.08 0.68 1.0
Ni Ni2 2 0.07 0.16 0.68 1.0
Ni Ni3 2 0.07 0.62 0.02 1.0
|
Tb Tb Ni Ni Ni Ni Ni Ni 5.52 5.52 4.28 90 90 120
|
Tb Tb Ni Ni Ni Ni Ni Ni
|
5.5 5.5 4.3
90 90 119
Tb
0.00 0.19 0.07
Tb
0.76 0.59 0.21
Ni
0.00 0.41 0.21
Ni
0.54 0.08 0.21
Ni
0.46 0.08 0.21
Ni
0.76 0.37 0.07
Ni
0.23 0.71 0.07
Ni
0.30 0.71 0.07
|
hexagonal
|
Tb Tb Ni Ni Ni Ni Ni Ni 0 2 o o o 1 5 o o o 2 5 - o o 2 6 o o o 3 4 o o o 3 5 o o o 6 7 o o o
|
Tb
Tb 1 3.7
Ni 1 1.4 2 84
Ni 2 2.4 1 63 3 149
Ni 4 0.4 2 85 1 -11
Ni 2 1.4 4 36 5 -131
Ni 3 1.6 1 114 2 50
Ni 7 0.4 3 106 1 -51
|
TbNi3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ni clusters and two TbNi clusters. In each Ni cluster, there are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a distorted single-bond geometry to one Ni(3) atom. The Ni(2)-Ni(3) bond length is 0.41 Å. In the second Ni site, Ni(3) is bonded in a single-bond geometry to one Ni(2) atom. In each TbNi cluster, Tb(1) is bonded in a single-bond geometry to one Ni(1) atom. The Tb(1)-Ni(1) bond length is 1.38 Å. Ni(1) is bonded in a 1-coordinate geometry to one Tb(1) atom.
|
R7mhusNskYHIDFzd8sK6u7nb3zPg
|
R3m
Pt (1a) [Na][Al][Pt]([Al][Na])([Al][Na])([W])[Na]
W (1a) [Na][W]([Pt])([Al])([Al])([Na])[Na].[Al]
Na (1a) [W][Pt]([W])[W].[Na][Al]
Al (1a) [W][Pt]1[W][Al]1([Na])([W])([Pt])[Pt]
|
AlNaPtW
|
data_NaAlPtW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 4.5
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlPtW
_chemical_formula_sum 'Na1 Al1 Pt1 W1'
_cell_volume 64.53
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.0 0.0 0.0 1.0
Al Al0 1 0.18 0.18 0.18 1.0
Pt Pt2 1 0.78 0.78 0.78 1.0
W W3 1 0.59 0.59 0.59 1.0
|
data_NaAlPtW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.5
_cell_length_b 4.5
_cell_length_c 11.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaAlPtW
_chemical_formula_sum 'Na3 Al3 Pt3 W3'
_cell_volume 193.59
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.0 1.0
Al Al1 3 0.0 0.0 0.82 1.0
Pt Pt2 3 0.0 0.0 0.22 1.0
W W3 3 0.0 0.0 0.41 1.0
|
Na Al Pt W 4.5 4.5 4.5 60 60 60
|
Na Al Pt W
|
4.5 4.5 4.5
59 59 59
Na
0.00 0.00 0.00
Al
0.18 0.18 0.18
Pt
0.78 0.78 0.78
W
0.59 0.59 0.59
|
cubic
|
Na Al Pt W 0 2 - - - 0 1 o o o 2 3 o o o
|
Na
Al 1 2.0
Pt 2 6.6 1 180
W 3 2.1 2 0 1 90
|
NaWPtAl crystallizes in the trigonal R3m space group. Na(1) is bonded in a 11-coordinate geometry to three equivalent W(1), four equivalent Pt(1), and four equivalent Al(1) atoms. All Na(1)-W(1) bond lengths are 2.73 Å. There is one shorter (2.48 Å) and three longer (2.86 Å) Na(1)-Pt(1) bond lengths. There is one shorter (2.02 Å) and three longer (3.08 Å) Na(1)-Al(1) bond lengths. W(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), one Pt(1), and three equivalent Al(1) atoms. The W(1)-Pt(1) bond length is 2.02 Å. All W(1)-Al(1) bond lengths are 2.73 Å. Pt(1) is bonded in a 8-coordinate geometry to four equivalent Na(1), one W(1), and three equivalent Al(1) atoms. All Pt(1)-Al(1) bond lengths are 2.73 Å. Al(1) is bonded in a distorted single-bond geometry to four equivalent Na(1), three equivalent W(1), and three equivalent Pt(1) atoms.
|
6NH6t8KQlbEuWeUOSldhwOseFMDr
|
P1
B (1a) B#[Ir]
Ir (1a) [B][Ir]1[Sc][Ir]1
Sc (1a) [Ir]1[Ir][Sc]1
Ir (1a) [Ir]1[Ir][Sc]1
|
BIr2Sc
|
data_ScBIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89
_cell_length_b 4.89
_cell_length_c 4.89
_cell_angle_alpha 136.45
_cell_angle_beta 136.45
_cell_angle_gamma 63.28
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBIr2
_chemical_formula_sum 'Sc1 B1 Ir2'
_cell_volume 54.78
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc3 1 0.0 0.81 0.08 1.0
B B0 1 0.0 0.0 0.0 1.0
Ir Ir1 1 0.81 0.0 0.08 1.0
Ir Ir2 1 0.0 0.0 0.16 1.0
|
data_ScBIr2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.63
_cell_length_b 3.63
_cell_length_c 4.89
_cell_angle_alpha 111.77
_cell_angle_beta 111.77
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScBIr2
_chemical_formula_sum 'Sc1 B1 Ir2'
_cell_volume 54.78
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.73 0.81 0.73 1.0
B B1 1 0.0 0.0 0.0 1.0
Ir Ir2 1 0.84 0.0 0.84 1.0
Ir Ir3 1 0.92 0.0 0.73 1.0
|
Sc B Ir Ir 4.89 4.89 4.89 136 136 63
|
Sc B Ir Ir
|
4.9 4.9 4.9
136 136 63
Sc
0.00 0.81 0.08
B
0.00 0.00 0.00
Ir
0.81 0.00 0.08
Ir
0.00 0.00 0.16
|
tetragonal
|
Sc B Ir Ir 0 3 o + o 1 3 o o o 2 3 + o o
|
Sc
B 1 3.7
Ir 2 3.7 1 69
Ir 2 0.8 1 132 3 128
|
ScIr2B crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ScIr2B cluster. Sc(1) is bonded in a single-bond geometry to one Ir(1) and one Ir(2) atom. The Sc(1)-Ir(1) bond length is 0.96 Å. The Sc(1)-Ir(2) bond length is 0.68 Å. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Ir(2) atom. The Ir(1)-Ir(2) bond length is 0.68 Å. In the second Ir site, Ir(2) is bonded in a distorted single-bond geometry to one Sc(1), one Ir(1), and one B(1) atom. The Ir(2)-B(1) bond length is 0.80 Å. B(1) is bonded in a single-bond geometry to one Ir(2) atom.
|
9Ds-7jv4t-xE0sXNletxJ3Uv-knv
|
P1
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#P
P (1a) P#[Pb]
P (1a) P#[Pb]
Pb (1a) P#[Pb]
Pb (1a) P#[Pb]
P (1a) [Mo]P=[P]
P (1a) [Mo]P=[P]
P (1a) [P]P=[Pb]
P (1a) [P]P=[Pb]
Mo (1a) [P][Mo][P]
Mo (1a) [P][Mo][P]
P (1a) [P][Mo][P][P].[P]
P (1a) [P][Mo][P][P].[P]
P (1a) [P][P]#P
P (1a) [P][P].[Mo].[Pb]
P (1a) [P][P].[Mo].[Pb]
P (1a) [P][P].[P].[P].[P].[P]
P (1a) [P][P].[P].[P].[P].[P]
Mo (1a) [P][P][Mo]
Mo (1a) [P][P][Mo]
P (1a) [P][P][Mo]
P (1a) [P][P][Mo]
P (1a) [P][P][P].[P]
P (1a) [P][P][P].[P]
P (1a) [P][P][P][P].[P]
P (1a) [P][P][P][P].[P]
Pb (1a) [Pb]#[Pb]
Pb (1a) [Pb]#[Pb]
Pb (1a) [Pb]#[Pb]
Pb (1a) [Pb]#[Pb]
Pb (1a) [Pb]#[Pb]
Pb (1a) [Pb]#[Pb]
P (1a) [Pb]1[P][P]1
P (1a) [Pb]1[P][P]1
P (1a) [Pb]P=[P]
P (1a) [Pb]P=[P]
|
Mo4P32Pb8
|
data_Mo(P4Pb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19
_cell_length_b 34.74
_cell_length_c 3.76
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(P4Pb)2
_chemical_formula_sum 'Mo4 P32 Pb8'
_cell_volume 1069.78
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.52 0.11 0.0 1.0
Mo Mo1 1 0.67 0.63 0.0 1.0
Mo Mo2 1 0.76 0.74 0.0 1.0
Mo Mo3 1 0.43 1.0 0.0 1.0
P P4 1 0.68 0.08 0.88 1.0
P P5 1 0.51 0.66 0.88 1.0
P P6 1 0.42 0.71 0.88 1.0
P P7 1 0.77 0.03 0.88 1.0
P P8 1 0.13 0.83 0.88 1.0
P P9 1 0.05 0.9 0.88 1.0
P P10 1 0.15 0.47 0.88 1.0
P P11 1 0.04 0.27 0.88 1.0
P P12 1 0.12 0.4 0.88 1.0
P P13 1 0.07 0.34 0.88 1.0
P P14 1 0.16 0.03 0.88 1.0
P P15 1 0.02 0.71 0.88 1.0
P P16 1 0.49 0.9 0.0 1.0
P P17 1 0.7 0.84 0.0 1.0
P P18 1 0.61 0.53 0.0 1.0
P P19 1 0.58 0.21 0.0 1.0
P P20 1 0.07 0.64 0.0 1.0
P P21 1 0.12 0.1 0.0 1.0
P P22 1 0.02 0.27 0.0 1.0
P P23 1 0.16 0.47 0.0 1.0
P P24 1 0.83 0.77 0.0 1.0
P P25 1 0.36 0.97 0.0 1.0
P P26 1 0.45 0.4 0.0 1.0
P P27 1 0.73 0.34 0.0 1.0
P P28 1 0.62 0.95 0.0 1.0
P P29 1 0.57 0.79 0.0 1.0
P P30 1 0.66 0.58 0.0 1.0
P P31 1 0.53 0.16 0.0 1.0
P P32 1 0.56 0.15 0.0 1.0
P P33 1 0.63 0.59 0.0 1.0
P P34 1 0.72 0.78 0.0 1.0
P P35 1 0.46 0.96 0.0 1.0
Pb Pb36 1 0.76 0.17 0.0 1.0
Pb Pb37 1 0.42 0.57 0.0 1.0
Pb Pb38 1 0.33 0.8 0.0 1.0
Pb Pb39 1 0.86 0.94 0.0 1.0
Pb Pb40 1 0.81 0.15 0.0 1.0
Pb Pb41 1 0.37 0.59 0.0 1.0
Pb Pb42 1 0.47 0.78 0.0 1.0
Pb Pb43 1 0.72 0.96 0.0 1.0
|
data_Mo(P4Pb)2
_symmetry_space_group_name_H-M P2
_cell_length_a 8.19
_cell_length_b 3.76
_cell_length_c 34.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 3
_chemical_formula_structural Mo(P4Pb)2
_chemical_formula_sum 'Mo4 P32 Pb8'
_cell_volume 1069.78
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 2 0.33 0.0 0.63 1.0
Mo Mo1 2 0.43 0.0 0.74 1.0
P P2 2 0.02 0.0 0.73 1.0
P P3 2 0.02 0.12 0.03 1.0
P P4 2 0.04 0.12 0.47 1.0
P P5 2 0.05 0.12 0.1 1.0
P P6 2 0.07 0.12 0.66 1.0
P P7 2 0.07 0.0 0.1 1.0
P P8 2 0.27 0.0 0.6 1.0
P P9 2 0.32 0.12 0.34 1.0
P P10 2 0.36 0.0 0.03 1.0
P P11 2 0.37 0.0 0.59 1.0
P P12 2 0.39 0.0 0.53 1.0
P P13 2 0.42 0.12 0.29 1.0
P P14 2 0.43 0.0 0.79 1.0
P P15 2 0.46 0.0 0.78 1.0
P P16 2 0.47 0.0 0.42 1.0
P P17 2 0.49 0.0 0.84 1.0
Pb Pb18 2 0.24 0.0 0.43 1.0
Pb Pb19 2 0.28 0.0 0.22 1.0
Pb Pb20 2 0.33 0.0 0.2 1.0
Pb Pb21 2 0.37 0.0 0.41 1.0
|
Mo Mo Mo Mo P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P Pb Pb Pb Pb Pb Pb Pb Pb 8.19 34.74 3.76 90 90 90
|
Mo Mo Mo Mo P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P Pb Pb Pb Pb Pb Pb Pb Pb
|
8.2 34.7 3.8
90 90 90
Mo
0.52 0.11 0.00
Mo
0.67 0.63 0.00
Mo
0.76 0.74 0.00
Mo
0.43 1.00 0.00
P
0.68 0.08 0.88
P
0.51 0.66 0.88
P
0.42 0.71 0.88
P
0.77 0.03 0.88
P
0.13 0.83 0.88
P
0.05 0.90 0.88
P
0.15 0.47 0.88
P
0.04 0.27 0.88
P
0.12 0.40 0.88
P
0.07 0.34 0.88
P
0.16 0.03 0.88
P
0.02 0.71 0.88
P
0.49 0.90 0.00
P
0.70 0.84 0.00
P
0.61 0.53 0.00
P
0.58 0.21 0.00
P
0.07 0.64 0.00
P
0.12 0.10 0.00
P
0.02 0.27 0.00
P
0.16 0.47 0.00
P
0.83 0.77 0.00
P
0.36 0.97 0.00
P
0.45 0.40 0.00
P
0.73 0.34 0.00
P
0.62 0.95 0.00
P
0.57 0.79 0.00
P
0.66 0.58 0.00
P
0.53 0.16 0.00
P
0.56 0.15 0.00
P
0.63 0.59 0.00
P
0.72 0.78 0.00
P
0.46 0.96 0.00
Pb
0.76 0.17 0.00
Pb
0.42 0.57 0.00
Pb
0.33 0.80 0.00
Pb
0.86 0.94 0.00
Pb
0.81 0.15 0.00
Pb
0.37 0.59 0.00
Pb
0.47 0.78 0.00
Pb
0.72 0.96 0.00
|
orthorhombic
|
Mo Mo Mo Mo P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P P Pb Pb Pb Pb Pb Pb Pb Pb 0 31 o o o 0 32 o o o 0 4 o o - 1 33 o o o 1 30 o o o 1 5 o o - 2 34 o o o 2 24 o o o 2 15 + o - 3 25 o o o 3 35 o o o 3 14 o + - 4 7 o o o 5 6 o o o 8 9 o o o 8 38 o o + 9 39 - o + 10 23 o o + 10 12 o o o 10 26 o o + 11 22 o o + 11 13 o o o 11 27 - o + 12 13 o o o 12 23 o o + 12 26 o o + 13 22 o o + 13 27 - o + 14 21 o o + 14 25 o - + 15 24 - o + 15 20 o o + 16 35 o o o 16 28 o o o 17 29 o o o 17 34 o o o 18 37 o o o 18 33 o o o 18 30 o o o 19 31 o o o 19 32 o o o 19 36 o o o 22 27 - o o 23 26 o o o 24 34 o o o 25 35 o o o 26 27 o o o 28 43 o o o 29 42 o o o 30 33 o o o 31 32 o o o 36 40 o o o 37 41 o o o 38 42 o o o 39 43 o o o
|
Mo
Mo 1 18.1
Mo 2 3.9 1 173
Mo 1 3.9 2 173 3 -180
P 1 3.7 4 78 2 114
P 2 3.7 3 78 1 114
P 6 1.9 3 68 2 -147
P 5 1.9 4 68 1 -147
P 7 4.8 6 173 3 132
P 9 2.5 7 165 3 -48
P 6 7.2 2 84 7 134
P 11 7.0 1 25 5 -73
P 11 2.4 12 2 6 0
P 13 2.1 12 3 11 0
P 4 4.1 5 62 8 109
P 7 3.3 9 60 6 0
P 10 4.9 9 79 3 5
P 17 2.7 3 18 9 138
P 2 3.5 11 38 6 156
P 1 3.5 5 103 12 48
P 16 4.1 2 45 6 -147
P 1 3.3 15 52 4 99
P 12 3.3 14 90 20 -57
P 11 3.3 13 90 19 46
P 3 1.2 18 37 2 -180
P 17 2.7 10 73 18 -167
P 24 3.4 13 68 19 63
P 27 3.1 20 39 23 -180
P 17 2.0 26 55 18 0
P 18 2.0 25 55 3 0
P 2 1.7 19 5 6 114
P 1 1.7 20 5 22 0
P 32 0.4 1 38 20 0
P 31 0.4 2 38 19 0
P 25 1.0 30 3 3 180
P 26 0.9 29 5 17 0
Pb 33 1.8 32 102 20 0
Pb 34 1.9 31 103 19 0
Pb 30 2.0 35 174 18 180
Pb 29 2.0 17 111 36 180
Pb 37 0.8 33 98 32 180
Pb 38 0.8 34 99 31 -180
Pb 30 0.9 39 33 35 0
Pb 29 0.9 40 33 36 0
| null |
tPuuNQ9c5pJR1uTsx3ASkRRCsQYF
|
P1
Bi (1a) [Bi][Bi]([Bi])[Bi].[Bi]
Bi (1a) [Bi][Si][Bi].[Bi]
Si (1a) [Si]#[Bi]
Bi (1a) [Si]#[Bi]
|
Bi3Si
|
data_SiBi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33
_cell_length_b 6.33
_cell_length_c 6.33
_cell_angle_alpha 116.99
_cell_angle_beta 116.99
_cell_angle_gamma 116.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiBi3
_chemical_formula_sum 'Si1 Bi3'
_cell_volume 112.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si3 1 0.0 0.0 0.0 1.0
Bi Bi0 1 0.0 0.12 0.11 1.0
Bi Bi1 1 0.7 0.44 0.11 1.0
Bi Bi2 1 0.3 0.44 0.11 1.0
|
data_SiBi3
_symmetry_space_group_name_H-M P1
_cell_length_a 3.33
_cell_length_b 6.33
_cell_length_c 6.33
_cell_angle_alpha 116.99
_cell_angle_beta 100.1
_cell_angle_gamma 100.1
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiBi3
_chemical_formula_sum 'Si1 Bi3'
_cell_volume 112.04
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.0 0.0 0.0 1.0
Bi Bi1 1 0.11 0.81 0.67 1.0
Bi Bi2 1 0.11 0.41 0.67 1.0
Bi Bi3 1 0.11 0.11 0.99 1.0
|
Si Bi Bi Bi 6.33 6.33 6.33 116 116 116
|
Si Bi Bi Bi
|
6.3 6.3 6.3
116 116 116
Si
0.00 0.00 0.00
Bi
0.00 0.12 0.11
Bi
0.70 0.44 0.11
Bi
0.30 0.44 0.11
|
trigonal
|
Si Bi Bi Bi 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o
|
Si
Bi 1 0.8
Bi 1 3.5 2 123
Bi 1 2.0 2 82 3 -21
| null |
THTupyyvWXhcFApJ1IIBSxNVSfiB
|
R3m
Li (1a) [Li][Rh]([Tl])([Tl])[Tl].[W]
Rh (1a) [Li][Rh]([Tl])([W])([W])[W]
Tl (1a) [Li][Rh]1[W][Rh]([Li])[W]2[Rh]([W]1[Tl]2[Rh])[Li]
W (1a) [Li][Rh][W]1([Li])([Tl])([Tl])[Tl][Rh]1[Li].[Li][Rh]
|
LiRhTlW
|
data_LiTlRhW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 4.54
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTlRhW
_chemical_formula_sum 'Li1 Tl1 Rh1 W1'
_cell_volume 66.0
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.0 0.0 0.0 1.0
Tl Tl2 1 0.6 0.6 0.6 1.0
Rh Rh1 1 0.81 0.81 0.81 1.0
W W3 1 0.21 0.21 0.21 1.0
|
data_LiTlRhW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 11.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiTlRhW
_chemical_formula_sum 'Li3 Tl3 Rh3 W3'
_cell_volume 198.01
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 3 0.0 0.0 0.0 1.0
Tl Tl1 3 0.0 0.0 0.4 1.0
Rh Rh2 3 0.0 0.0 0.19 1.0
W W3 3 0.0 0.0 0.79 1.0
|
Li Tl Rh W 4.54 4.54 4.54 60 60 60
|
Li Tl Rh W
|
4.5 4.5 4.5
59 59 60
Li
0.00 0.00 0.00
Tl
0.60 0.60 0.60
Rh
0.81 0.81 0.81
W
0.21 0.21 0.21
|
cubic
|
Li Tl Rh W 0 2 - - - 0 3 o o o 0 3 o o - 0 3 - o o 0 3 o - o 0 1 o - - 0 1 - o - 0 1 - - o 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 o o + 1 3 o + o 1 3 + o o 2 3 + + o 2 3 + o + 2 3 o + +
|
Li
Tl 1 6.7
Rh 2 2.3 1 180
W 1 2.3 2 0 3 -90
|
LiWRhTl crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted linear geometry to one W(1), one Rh(1), and three equivalent Tl(1) atoms. The Li(1)-W(1) bond length is 2.31 Å. The Li(1)-Rh(1) bond length is 2.10 Å. All Li(1)-Tl(1) bond lengths are 2.71 Å. W(1) is bonded in a 1-coordinate geometry to one Li(1) and three equivalent Tl(1) atoms. All W(1)-Tl(1) bond lengths are 2.71 Å. Rh(1) is bonded in a distorted linear geometry to one Li(1) and four equivalent Tl(1) atoms. There is one shorter (2.31 Å) and three longer (2.97 Å) Rh(1)-Tl(1) bond lengths. Tl(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent W(1), and four equivalent Rh(1) atoms.
|
OUKaZByT258Be-kt3LCJLtQ3sWRl
|
R3m
Au (1a) [Na][Au]([Sr])([Sr])([Sr])[Zn]
Na (1a) [Na][Au].[Zn].[Zn].[Zn]
Zn (1a) [Na][Zn]([Au])([Sr])([Na])[Na]
Sr (1a) [Zn][Sr][Au].[Na].[Na].[Na].[Au].[Au]
|
AuNaSrZn
|
data_NaSrZnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14
_cell_length_b 5.14
_cell_length_c 5.14
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSrZnAu
_chemical_formula_sum 'Na1 Sr1 Zn1 Au1'
_cell_volume 96.16
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.0 0.0 0.0 1.0
Sr Sr2 1 0.45 0.45 0.45 1.0
Zn Zn3 1 0.64 0.64 0.64 1.0
Au Au0 1 0.82 0.82 0.82 1.0
|
data_NaSrZnAu
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.14
_cell_length_b 5.14
_cell_length_c 12.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaSrZnAu
_chemical_formula_sum 'Na3 Sr3 Zn3 Au3'
_cell_volume 288.47
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.0 1.0
Sr Sr1 3 0.0 0.0 0.55 1.0
Zn Zn2 3 0.0 0.0 0.36 1.0
Au Au3 3 0.0 0.0 0.18 1.0
|
Na Sr Zn Au 5.14 5.14 5.14 60 60 60
|
Na Sr Zn Au
|
5.1 5.1 5.1
59 59 59
Na
0.00 0.00 0.00
Sr
0.45 0.45 0.45
Zn
0.64 0.64 0.64
Au
0.82 0.82 0.82
|
cubic
|
Na Sr Zn Au 0 3 - - - 1 2 o o o 2 3 o o o
|
Na
Sr 1 5.7
Zn 2 2.4 1 180
Au 3 2.3 2 180 1 -90
|
NaSrAuZn crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one Au(1) atom. The Na(1)-Au(1) bond length is 2.29 Å. Sr(1) is bonded to three equivalent Au(1) and one Zn(1) atom to form distorted corner-sharing SrZnAu3 trigonal pyramids. All Sr(1)-Au(1) bond lengths are 2.99 Å. The Sr(1)-Zn(1) bond length is 2.29 Å. Au(1) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Sr(1), and one Zn(1) atom. The Au(1)-Zn(1) bond length is 2.29 Å. Zn(1) is bonded in a 2-coordinate geometry to one Sr(1) and one Au(1) atom.
|
2IJ3U3GdX5HmKGrUDhnNBlZiaQ1X
|
R3m
Li (1a) [Li].[Sr]
Sr (1a) [Li][Pb].[Sr]
Pb (1a) [Pb]#[Pb]
Pb (1a) [Sr].[Pb]
|
LiPb2Sr
|
data_SrLiPb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.6
_cell_length_b 5.6
_cell_length_c 5.6
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiPb2
_chemical_formula_sum 'Sr1 Li1 Pb2'
_cell_volume 123.87
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr3 1 0.98 0.98 0.98 1.0
Li Li0 1 0.0 0.0 0.0 1.0
Pb Pb1 1 0.96 0.96 0.96 1.0
Pb Pb2 1 0.93 0.93 0.93 1.0
|
data_SrLiPb2
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.6
_cell_length_b 5.6
_cell_length_c 13.71
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural SrLiPb2
_chemical_formula_sum 'Sr3 Li3 Pb6'
_cell_volume 371.6
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 3 0.0 0.0 0.02 1.0
Li Li1 3 0.0 0.0 0.0 1.0
Pb Pb2 3 0.0 0.0 0.04 1.0
Pb Pb3 3 0.0 0.0 0.07 1.0
|
Sr Li Pb Pb 5.6 5.6 5.6 60 60 60
|
Sr Li Pb Pb
|
5.6 5.6 5.6
59 59 59
Sr
0.98 0.98 0.98
Li
0.00 0.00 0.00
Pb
0.96 0.96 0.96
Pb
0.93 0.93 0.93
|
cubic
|
Sr Li Pb Pb 0 2 o o o 0 1 + + + 2 3 o o o
|
Sr
Li 1 13.4
Pb 1 0.3 2 0
Pb 3 0.4 1 180 2 90
| null |
ljNrNqoaScdjMLI4wHFbARlBWg8v
|
P-1
Cr (2i) [Cr]#[Cr]
Cr (2i) [Cr]#[Pd]
Pd (2i) [Cr]#[Pd]
|
Cr4Pd2
|
data_Cr2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04
_cell_length_b 8.04
_cell_length_c 8.04
_cell_angle_alpha 161.04
_cell_angle_beta 150.71
_cell_angle_gamma 35.13
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2Pd
_chemical_formula_sum 'Cr4 Pd2'
_cell_volume 82.62
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.0 0.02 0.47 1.0
Cr Cr1 1 0.0 0.02 0.01 1.0
Cr Cr2 1 0.32 0.02 0.66 1.0
Cr Cr3 1 0.32 0.02 0.2 1.0
Pd Pd4 1 0.0 0.02 0.57 1.0
Pd Pd5 1 0.32 0.02 0.1 1.0
|
data_Cr2Pd
_symmetry_space_group_name_H-M P-1
_cell_length_a 2.65
_cell_length_b 4.07
_cell_length_c 8.04
_cell_angle_alpha 104.65
_cell_angle_beta 99.48
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural Cr2Pd
_chemical_formula_sum 'Cr4 Pd2'
_cell_volume 82.62
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 2 0.21 0.37 0.21 1.0
Cr Cr1 2 0.33 0.17 0.33 1.0
Pd Pd2 2 0.1 0.27 0.1 1.0
|
Cr Cr Cr Cr Pd Pd 8.04 8.04 8.04 161 150 35
|
Cr Cr Cr Cr Pd Pd
|
8.0 8.0 8.0
161 150 35
Cr
0.00 0.02 0.47
Cr
0.00 0.02 0.01
Cr
0.32 0.02 0.66
Cr
0.32 0.02 0.20
Pd
0.00 0.02 0.57
Pd
0.32 0.02 0.10
|
orthorhombic
|
Cr Cr Cr Cr Pd Pd 0 4 o o o 0 2 o o o 1 3 o o o 3 5 o o o
|
Cr
Cr 1 3.7
Cr 1 1.4 2 60
Cr 2 1.4 3 97 1 180
Pd 1 0.8 3 120 2 180
Pd 4 0.8 2 120 3 180
|
Cr2Pd crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cr2Pd clusters. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a single-bond geometry to one Cr(2) and one Pd(1) atom. The Cr(1)-Cr(2) bond length is 1.46 Å. The Cr(1)-Pd(1) bond length is 0.83 Å. In the second Cr site, Cr(2) is bonded in a single-bond geometry to one Cr(1) atom. Pd(1) is bonded in a single-bond geometry to one Cr(1) atom.
|
HA7uEVc854M1A_LNzuvi9ISMHw4x
|
R3m
Co (1a) B#[Co]
B (1a) B#[Co]
Te (1a) [Co][Te][Co].[B].[B].[B].[Co]
|
BCoTe
|
data_CoBTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09
_cell_length_b 4.09
_cell_length_c 4.09
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoBTe
_chemical_formula_sum 'Co1 B1 Te1'
_cell_volume 48.46
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co1 1 0.89 0.89 0.89 1.0
B B0 1 0.0 0.0 0.0 1.0
Te Te2 1 0.45 0.45 0.45 1.0
|
data_CoBTe
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.09
_cell_length_b 4.09
_cell_length_c 10.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CoBTe
_chemical_formula_sum 'Co3 B3 Te3'
_cell_volume 145.38
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 3 0.0 0.0 0.11 1.0
B B1 3 0.0 0.0 0.0 1.0
Te Te2 3 0.0 0.0 0.55 1.0
|
Co B Te 4.09 4.09 4.09 60 60 60
|
Co B Te
|
4.1 4.1 4.1
59 59 59
Co
0.89 0.89 0.89
B
0.00 0.00 0.00
Te
0.45 0.45 0.45
|
cubic
|
Co B Te 0 1 + + + 0 2 + o o 0 2 o + o 0 2 o o + 1 2 o o - 1 2 o - o 1 2 - o o
|
Co
B 1 8.9
Te 1 4.4 2 0
|
CoBTe crystallizes in the trigonal R3m space group. Co(1) is bonded in a distorted single-bond geometry to one B(1) and three equivalent Te(1) atoms. The Co(1)-B(1) bond length is 1.07 Å. All Co(1)-Te(1) bond lengths are 2.62 Å. B(1) is bonded in a single-bond geometry to one Co(1) and three equivalent Te(1) atoms. All B(1)-Te(1) bond lengths are 2.62 Å. Te(1) is bonded to three equivalent Co(1) and three equivalent B(1) atoms to form distorted edge-sharing TeCo3B3 octahedra.
|
NGg3MWYktv9PdM3vlJSHAZ-IjxLj
|
P1
Tl (1a) [Hg]#[Tl]
Te (1a) [Te]=[Tl]
Tl (1a) [Te][Tl][Hg]
Hg (1a) [Tl][Hg]#[Tl]
|
HgTeTl2
|
data_Tl2HgTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17
_cell_length_b 5.17
_cell_length_c 7.12
_cell_angle_alpha 105.08
_cell_angle_beta 105.08
_cell_angle_gamma 50.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2HgTe
_chemical_formula_sum 'Tl2 Hg1 Te1'
_cell_volume 140.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl2 1 0.9 0.0 0.22 1.0
Tl Tl3 1 0.4 0.0 0.6 1.0
Hg Hg0 1 0.65 0.0 0.41 1.0
Te Te1 1 0.0 0.0 0.0 1.0
|
data_Tl2HgTe
_symmetry_space_group_name_H-M P1
_cell_length_a 4.41
_cell_length_b 5.17
_cell_length_c 7.12
_cell_angle_alpha 105.08
_cell_angle_beta 90.0
_cell_angle_gamma 115.27
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2HgTe
_chemical_formula_sum 'Tl2 Hg1 Te1'
_cell_volume 140.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.0 0.1 0.78 1.0
Tl Tl1 1 0.0 0.6 0.4 1.0
Hg Hg2 1 0.0 0.35 0.59 1.0
Te Te3 1 0.0 0.0 0.0 1.0
|
Tl Tl Hg Te 5.17 5.17 7.12 105 105 50
|
Tl Tl Hg Te
|
5.2 5.2 7.1
105 105 50
Tl
0.90 0.00 0.22
Tl
0.40 0.00 0.60
Hg
0.65 0.00 0.41
Te
0.00 0.00 0.00
|
monoclinic
|
Tl Tl Hg Te 0 2 o o o 0 3 + o o 1 2 o o o
|
Tl
Tl 1 4.2
Hg 1 2.1 2 0
Te 3 3.8 2 86 1 180
| null |
kxEiGQBPVdQL3xpUpiz_95GDzZ12
|
P1
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]#[Ni]
Ni (1a) [Ni]1[Ni]2[Ni]1[Pt]2
Ni (1a) [Ni][Ni@]12[Ni][Ni]2[Pt]1
Ni (1a) [Ni][Ni](=[Ni])[Ni]
Ni (1a) [Ni][Ni](=[Ni])[Ni]
Ni (1a) [Ni][Ni]1234[Ni][Pt]54[Ni]2[Ni]1[Ni]35
Ni (1a) [Ni][Ni]1234[Ni][Pt]54[Ni]2[Ni]1[Ni]35
Ni (1a) [Ni][Ni]=[Ni]
Ni (1a) [Ni][Ni]=[Ni]
V (1a) [Ni][V]1[V][Pt]1
V (1a) [Ni][V]1[V][Pt]1
Pt (1a) [Pt]#[Pt]
Pt (1a) [Pt]#[Pt]
Pt (1a) [Pt]#[Pt]
Pt (1a) [Pt]#[Pt]
Ni (1a) [Pt][Ni][Ni]([Ni])[Ni]
Ni (1a) [Pt][Ni][Ni]([Ni])[Ni]
Ni (1a) [Pt][Ni][Ni]([Ni])[Ni]
Ni (1a) [Pt][Ni][Ni]([Ni])[Ni]
Ni (1a) [V]#[Ni]
Ni (1a) [V]#[Ni]
V (1a) [V]#[V]
V (1a) [V]#[V]
Ni (1a) [V][Ni]([Ni])[Ni]
Ni (1a) [V][Ni]([Ni])[Ni]
|
Ni24Pt4V4
|
data_VNi6Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23
_cell_length_b 6.23
_cell_length_c 10.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi6Pt
_chemical_formula_sum 'V4 Ni24 Pt4'
_cell_volume 373.1
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V28 1 0.59 0.42 0.0 1.0
V V29 1 0.59 0.58 0.0 1.0
V V30 1 0.0 0.0 0.63 1.0
V V31 1 0.0 0.0 0.57 1.0
Ni Ni0 1 0.59 0.41 0.74 1.0
Ni Ni1 1 0.77 0.71 0.97 1.0
Ni Ni2 1 0.42 0.29 0.97 1.0
Ni Ni3 1 0.59 0.59 0.74 1.0
Ni Ni4 1 0.42 0.71 0.97 1.0
Ni Ni5 1 0.77 0.29 0.97 1.0
Ni Ni6 1 0.0 0.0 0.1 1.0
Ni Ni7 1 0.44 0.26 0.43 1.0
Ni Ni8 1 0.44 0.74 0.43 1.0
Ni Ni9 1 0.59 0.41 0.46 1.0
Ni Ni10 1 0.75 0.74 0.77 1.0
Ni Ni11 1 0.44 0.26 0.77 1.0
Ni Ni12 1 0.59 0.59 0.46 1.0
Ni Ni13 1 0.44 0.74 0.77 1.0
Ni Ni14 1 0.75 0.26 0.77 1.0
Ni Ni15 1 0.0 0.0 0.0 1.0
Ni Ni16 1 0.42 0.29 0.23 1.0
Ni Ni17 1 0.42 0.71 0.23 1.0
Ni Ni18 1 0.59 0.0 0.1 1.0
Ni Ni19 1 0.75 0.26 0.43 1.0
Ni Ni20 1 0.75 0.74 0.43 1.0
Ni Ni21 1 0.59 0.0 0.0 1.0
Ni Ni22 1 0.77 0.29 0.23 1.0
Ni Ni23 1 0.77 0.71 0.23 1.0
Pt Pt24 1 0.59 0.45 0.1 1.0
Pt Pt25 1 0.59 0.55 0.1 1.0
Pt Pt26 1 0.59 0.0 0.64 1.0
Pt Pt27 1 0.59 0.0 0.56 1.0
|
data_VNi6Pt
_symmetry_space_group_name_H-M P1
_cell_length_a 6.23
_cell_length_b 6.23
_cell_length_c 10.2
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 109.53
_symmetry_Int_Tables_number 1
_chemical_formula_structural VNi6Pt
_chemical_formula_sum 'V4 Ni24 Pt4'
_cell_volume 373.1
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.0 0.0 0.57 1.0
V V1 1 0.0 0.0 0.63 1.0
V V2 1 0.59 0.42 -0.0 1.0
V V3 1 0.59 0.58 -0.0 1.0
Ni Ni4 1 0.0 0.0 0.0 1.0
Ni Ni5 1 0.0 0.0 0.1 1.0
Ni Ni6 1 0.42 0.29 0.23 1.0
Ni Ni7 1 0.42 0.29 0.97 1.0
Ni Ni8 1 0.42 0.71 0.23 1.0
Ni Ni9 1 0.42 0.71 0.97 1.0
Ni Ni10 1 0.44 0.26 0.43 1.0
Ni Ni11 1 0.44 0.26 0.77 1.0
Ni Ni12 1 0.44 0.74 0.43 1.0
Ni Ni13 1 0.44 0.74 0.77 1.0
Ni Ni14 1 0.59 0.0 -0.0 1.0
Ni Ni15 1 0.59 0.0 0.1 1.0
Ni Ni16 1 0.59 0.41 0.46 1.0
Ni Ni17 1 0.59 0.41 0.74 1.0
Ni Ni18 1 0.59 0.59 0.46 1.0
Ni Ni19 1 0.59 0.59 0.74 1.0
Ni Ni20 1 0.75 0.26 0.43 1.0
Ni Ni21 1 0.75 0.26 0.77 1.0
Ni Ni22 1 0.75 0.74 0.43 1.0
Ni Ni23 1 0.75 0.74 0.77 1.0
Ni Ni24 1 0.77 0.29 0.23 1.0
Ni Ni25 1 0.77 0.29 0.97 1.0
Ni Ni26 1 0.77 0.71 0.23 1.0
Ni Ni27 1 0.77 0.71 0.97 1.0
Pt Pt28 1 0.59 0.0 0.56 1.0
Pt Pt29 1 0.59 0.0 0.64 1.0
Pt Pt30 1 0.59 0.45 0.1 1.0
Pt Pt31 1 0.59 0.55 0.1 1.0
|
V V V V Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Pt Pt Pt Pt 6.23 6.23 10.2 90 90 109
|
V V V V Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Pt Pt Pt Pt
|
6.2 6.2 10.2
90 90 109
V
0.59 0.42 0.00
V
0.59 0.58 0.00
V
0.00 0.00 0.63
V
0.00 0.00 0.57
Ni
0.59 0.41 0.74
Ni
0.77 0.71 0.97
Ni
0.42 0.29 0.97
Ni
0.59 0.59 0.74
Ni
0.42 0.71 0.97
Ni
0.77 0.29 0.97
Ni
0.00 0.00 0.10
Ni
0.44 0.26 0.43
Ni
0.44 0.74 0.43
Ni
0.59 0.41 0.46
Ni
0.75 0.74 0.77
Ni
0.44 0.26 0.77
Ni
0.59 0.59 0.46
Ni
0.44 0.74 0.77
Ni
0.75 0.26 0.77
Ni
0.00 0.00 0.00
Ni
0.42 0.29 0.23
Ni
0.42 0.71 0.23
Ni
0.59 0.00 0.10
Ni
0.75 0.26 0.43
Ni
0.75 0.74 0.43
Ni
0.59 0.00 0.00
Ni
0.77 0.29 0.23
Ni
0.77 0.71 0.23
Pt
0.59 0.45 0.10
Pt
0.59 0.55 0.10
Pt
0.59 0.00 0.64
Pt
0.59 0.00 0.56
|
orthorhombic
|
V V V V Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Pt Pt Pt Pt 0 6 o o - 0 28 o o o 0 1 o o o 0 9 o o - 1 29 o o o 1 5 o o - 1 8 o o - 2 3 o o o 4 15 o o o 4 7 o o o 4 18 o o o 7 14 o o o 7 17 o o o 8 25 o + + 9 25 o o + 10 19 o o o 10 27 - - o 11 13 o o o 11 20 o o o 11 23 o o o 12 16 o o o 12 24 o o o 12 21 o o o 13 16 o o o 13 23 o o o 14 17 o o o 15 18 o o o 16 24 o o o 20 29 o o o 20 28 o o o 20 26 o o o 21 29 o o o 21 22 o + o 21 27 o o o 22 25 o o o 22 26 o o o 23 26 o o o 24 27 o o o 26 28 o o o 27 29 o o o 27 28 o o o 28 29 o o o 30 31 o o o
|
V
V 1 1.0
V 1 7.4 2 101
V 3 0.6 1 30 2 109
Ni 3 3.9 4 107 1 -1
Ni 5 3.0 3 136 4 151
Ni 5 2.6 6 60 3 -35
Ni 5 1.1 6 60 7 123
Ni 6 2.2 7 62 8 79
Ni 7 2.2 6 62 5 81
Ni 1 3.9 2 111 4 43
Ni 4 3.0 5 53 3 -174
Ni 12 3.0 8 62 5 -180
Ni 12 1.1 13 56 5 -55
Ni 8 1.2 5 121 6 48
Ni 5 1.1 8 124 7 48
Ni 14 1.1 13 21 12 -180
Ni 8 1.6 15 89 9 46
Ni 5 1.6 16 88 10 46
Ni 11 1.0 1 75 2 96
Ni 12 2.1 14 105 1 -7
Ni 13 2.0 21 49 17 140
Ni 21 2.7 1 64 11 80
Ni 14 1.6 12 88 17 -158
Ni 17 1.2 13 89 14 149
Ni 23 1.0 1 69 21 154
Ni 24 2.0 21 48 23 42
Ni 25 2.1 22 49 17 126
Pt 1 1.0 2 80 21 -23
Pt 29 0.6 2 52 1 180
Pt 19 2.1 16 77 24 -49
Pt 31 0.8 24 37 12 77
| null |
6P4fuoDpUViIY_0Ev_pfYbh1BS5V
|
R3m
Hg (1a) [Hg][Hg]1[Hg][Hg]1
Mg (1a) [Mg]=[Hg]
Y (1a) [Y][Hg]1[Hg][Hg]1
Hg (3b) [Hg]1[Hg][Hg]1
|
Hg4MgY
|
data_YMgHg4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95
_cell_length_b 5.95
_cell_length_c 5.95
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgHg4
_chemical_formula_sum 'Y1 Mg1 Hg4'
_cell_volume 148.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y5 1 0.31 0.31 0.31 1.0
Mg Mg4 1 0.0 0.0 0.0 1.0
Hg Hg0 1 0.25 0.25 0.15 1.0
Hg Hg1 1 0.15 0.15 0.15 1.0
Hg Hg2 1 0.15 0.25 0.25 1.0
Hg Hg3 1 0.25 0.15 0.25 1.0
|
data_YMgHg4
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.95
_cell_length_b 5.95
_cell_length_c 14.56
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural YMgHg4
_chemical_formula_sum 'Y3 Mg3 Hg12'
_cell_volume 445.95
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 3 0.0 0.0 0.69 1.0
Mg Mg1 3 0.0 0.0 0.0 1.0
Hg Hg2 9 0.07 0.03 0.78 1.0
Hg Hg3 3 0.0 0.0 0.85 1.0
|
Y Mg Hg Hg Hg Hg 5.95 5.95 5.95 60 60 60
|
Y Mg Hg Hg Hg Hg
|
5.9 5.9 5.9
59 59 59
Y
0.31 0.31 0.31
Mg
0.00 0.00 0.00
Hg
0.25 0.25 0.15
Hg
0.15 0.15 0.15
Hg
0.15 0.25 0.25
Hg
0.25 0.15 0.25
|
cubic
|
Y Mg Hg Hg Hg Hg 0 5 o o o 0 4 o o o 0 2 o o o 1 3 o o o 2 5 o o o 2 4 o o o 2 3 o o o 3 5 o o o 3 4 o o o 4 5 o o o
|
Y
Mg 1 4.5
Hg 1 1.4 2 14
Hg 3 1.0 2 13 1 0
Hg 3 0.6 4 73 1 -31
Hg 3 0.6 5 60 4 -80
| null |
HZ2sdZx0aGyq7zOEDoGpbhyOCMoP
|
P1
Y (1a) B#[Y]
B (1a) B#[Y]
Y (1a) [Ni]#[Y]
Ni (1a) [Ni]#[Y]
|
BNiY2
|
data_Y2NiB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78
_cell_length_b 6.78
_cell_length_c 6.78
_cell_angle_alpha 150.09
_cell_angle_beta 146.9
_cell_angle_gamma 45.21
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2NiB
_chemical_formula_sum 'Y2 Ni1 B1'
_cell_volume 84.63
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y2 1 0.0 0.0 0.01 1.0
Y Y3 1 0.75 0.0 0.1 1.0
Ni Ni1 1 0.0 0.93 0.03 1.0
B B0 1 0.0 0.0 0.38 1.0
|
data_Y2NiB
_symmetry_space_group_name_H-M P1
_cell_length_a 3.5
_cell_length_b 3.86
_cell_length_c 6.78
_cell_angle_alpha 106.55
_cell_angle_beta 104.96
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2NiB
_chemical_formula_sum 'Y2 Ni1 B1'
_cell_volume 84.63
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.0 0.01 0.01 1.0
Y Y1 1 0.0 0.1 0.35 1.0
Ni Ni2 1 0.07 0.1 0.1 1.0
B B3 1 0.0 0.38 0.38 1.0
|
Y Y Ni B 6.78 6.78 6.78 150 146 45
|
Y Y Ni B
|
6.8 6.8 6.8
150 146 45
Y
0.00 0.00 0.01
Y
0.75 0.00 0.10
Ni
0.00 0.93 0.03
B
0.00 0.00 0.38
|
orthorhombic
|
Y Y Ni B 0 2 o - o 1 3 + o o
|
Y
Y 1 4.6
Ni 2 4.7 1 84
B 1 2.5 2 143 3 -138
| null |
UxoJiVlK-TvYZAbnTeXHTJt1gUG9
|
P1
Mn (1a) [Mn]#[Nb]
Mn (1a) [Mn][Mn]123[Mn][Os]3[Os]2[Mn]1
Nb (1a) [Mn][Nb]=[Os]
Os (1a) [Nb]#[Os]
|
Mn2NbOs
|
data_Mn2NbOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75
_cell_length_b 3.62
_cell_length_c 5.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NbOs
_chemical_formula_sum 'Mn2 Nb1 Os1'
_cell_volume 55.77
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.37 0.81 0.11 1.0
Mn Mn1 1 0.37 0.81 0.49 1.0
Nb Nb2 1 0.0 0.0 0.0 1.0
Os Os3 1 0.0 0.0 0.8 1.0
|
data_Mn2NbOs
_symmetry_space_group_name_H-M P1
_cell_length_a 2.75
_cell_length_b 3.62
_cell_length_c 5.6
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NbOs
_chemical_formula_sum 'Mn2 Nb1 Os1'
_cell_volume 55.77
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.37 0.81 0.11 1.0
Mn Mn1 1 0.37 0.81 0.49 1.0
Nb Nb2 1 0.0 0.0 0.0 1.0
Os Os3 1 0.0 0.0 0.8 1.0
|
Mn Mn Nb Os 2.75 3.62 5.6 90 90 90
|
Mn Mn Nb Os
|
2.7 3.6 5.6
90 90 90
Mn
0.37 0.81 0.11
Mn
0.37 0.81 0.49
Nb
0.00 0.00 0.00
Os
0.00 0.00 0.80
|
orthorhombic
|
Mn Mn Nb Os 0 2 o + o 0 1 o o o 1 3 o + o 1 3 + + o 2 3 o o -
|
Mn
Mn 1 2.1
Nb 1 3.2 2 101
Os 2 3.6 3 71 1 180
| null |
VWt6pl8M9X1o5j3MRBjoNKDa4D7x
|
R3m
Y (1a) [Ti].[Y]
Ti (1a) [Ti].[Y]
Cr (1a) [Ti][Cr]12([Ti])([Ti])[Ga]3[Y][Ga]2[Y][Ga]1[Y]3.[Ti].[Ga]
Ga (1a) [Y][Ga]([Cr]1=[Ti][Cr]=[Ti][Cr]=[Ti]1)[Y].[Cr].[Y].[Y]
|
CrGaTiY
|
data_YTiCrGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 4.71
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YTiCrGa
_chemical_formula_sum 'Y1 Ti1 Cr1 Ga1'
_cell_volume 73.76
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y3 1 0.99 0.99 0.99 1.0
Ti Ti2 1 0.0 0.0 0.0 1.0
Cr Cr0 1 0.33 0.33 0.33 1.0
Ga Ga1 1 0.66 0.66 0.66 1.0
|
data_YTiCrGa
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 11.53
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural YTiCrGa
_chemical_formula_sum 'Y3 Ti3 Cr3 Ga3'
_cell_volume 221.27
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 3 0.0 0.0 0.01 1.0
Ti Ti1 3 0.0 0.0 0.0 1.0
Cr Cr2 3 0.0 0.0 0.67 1.0
Ga Ga3 3 0.0 0.0 0.34 1.0
|
Y Ti Cr Ga 4.71 4.71 4.71 60 60 60
|
Y Ti Cr Ga
|
4.7 4.7 4.7
59 59 59
Y
0.99 0.99 0.99
Ti
0.00 0.00 0.00
Cr
0.33 0.33 0.33
Ga
0.66 0.66 0.66
|
cubic
|
Y Ti Cr Ga 0 1 + + + 0 2 + + o 0 2 + o + 0 2 o + + 0 3 + o o 0 3 o + o 0 3 o o + 1 2 o o - 1 2 o - o 1 2 - o o 1 3 o - - 1 3 - o - 1 3 - - o 2 3 - o o 2 3 o - o 2 3 o o -
|
Y
Ti 1 11.4
Cr 2 3.8 1 0
Ga 1 3.8 3 0 2 90
|
YTiCrGa crystallizes in the trigonal R3m space group. Y(1) is bonded in a single-bond geometry to one Ti(1), three equivalent Cr(1), and four equivalent Ga(1) atoms. The Y(1)-Ti(1) bond length is 0.08 Å. All Y(1)-Cr(1) bond lengths are 2.72 Å. There are three shorter (2.72 Å) and one longer (3.79 Å) Y(1)-Ga(1) bond length. Ti(1) is bonded in a single-bond geometry to one Y(1), three equivalent Cr(1), and three equivalent Ga(1) atoms. All Ti(1)-Cr(1) bond lengths are 2.72 Å. All Ti(1)-Ga(1) bond lengths are 2.72 Å. Cr(1) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Ti(1), and three equivalent Ga(1) atoms. All Cr(1)-Ga(1) bond lengths are 2.72 Å. Ga(1) is bonded in a distorted q6 geometry to four equivalent Y(1), three equivalent Ti(1), and three equivalent Cr(1) atoms.
|
CJQ84QZA-o0vtCuBAW-9CS0fvGBy
|
Cm
Nb (1a) [In]1[Nb][Nb]1
Nb (1a) [In]1[Nb][Nb]1
In (1a) [In]1[Nb][Nb]1
Ru (1a) [Ru][Nb][In]
|
InNb2Ru
|
data_Nb2InRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44
_cell_length_b 3.44
_cell_length_c 6.68
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2InRu
_chemical_formula_sum 'Nb2 In1 Ru1'
_cell_volume 79.21
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb1 1 0.72 0.72 0.24 1.0
Nb Nb2 1 0.72 0.72 0.44 1.0
In In0 1 0.0 0.0 0.34 1.0
Ru Ru3 1 0.0 0.0 0.0 1.0
|
data_Nb2InRu
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.87
_cell_length_b 4.87
_cell_length_c 6.68
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Nb2InRu
_chemical_formula_sum 'Nb4 In2 Ru2'
_cell_volume 158.42
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 2 0.22 0.5 0.24 1.0
Nb Nb1 2 0.22 0.5 0.44 1.0
In In2 2 0.0 0.0 0.34 1.0
Ru Ru3 2 0.0 0.0 0.0 1.0
|
Nb Nb In Ru 3.44 3.44 6.68 90 90 90
|
Nb Nb In Ru
|
3.4 3.4 6.7
90 90 90
Nb
0.72 0.72 0.24
Nb
0.72 0.72 0.44
In
0.00 0.00 0.34
Ru
0.00 0.00 0.00
|
tetragonal
|
Nb Nb In Ru 0 2 + + o 0 1 o o o 0 3 + + o 1 2 + + o 2 3 o o o
|
Nb
Nb 1 1.3
In 1 3.6 2 79
Ru 3 2.3 1 79 2 180
| null |
4GX9OgANmnAB3Wul82grnd63ckm6
|
Cm
La (1a) [Al]#[La]
Al (1a) [Al]#[La]
La (1a) [Ni].[La]
Ni (1a) [Ni].[La]
|
AlLa2Ni
|
data_La2AlNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19
_cell_length_b 8.19
_cell_length_c 8.19
_cell_angle_alpha 28.56
_cell_angle_beta 28.56
_cell_angle_gamma 28.56
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AlNi
_chemical_formula_sum 'La2 Al1 Ni1'
_cell_volume 110.9
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La1 1 0.0 0.0 0.67 1.0
La La2 1 0.0 0.0 0.07 1.0
Al Al0 1 0.0 0.0 0.49 1.0
Ni Ni3 1 0.0 0.0 0.09 1.0
|
data_La2AlNi
_symmetry_space_group_name_H-M Cm
_cell_length_a 7.0
_cell_length_b 4.04
_cell_length_c 8.19
_cell_angle_alpha 90.0
_cell_angle_beta 106.55
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural La2AlNi
_chemical_formula_sum 'La4 Al2 Ni2'
_cell_volume 221.8
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 2 0.0 0.0 0.33 1.0
La La1 2 0.0 0.0 0.93 1.0
Al Al2 2 0.0 0.0 0.51 1.0
Ni Ni3 2 0.0 0.0 0.91 1.0
|
La La Al Ni 8.19 8.19 8.19 28 28 28
|
La La Al Ni
|
8.2 8.2 8.2
28 28 28
La
0.00 0.00 0.67
La
0.00 0.00 0.07
Al
0.00 0.00 0.49
Ni
0.00 0.00 0.09
|
trigonal
|
La La Al Ni 0 2 o o o 1 3 o o o
|
La
La 1 4.9
Al 1 1.5 2 0
Ni 2 0.2 3 0 1 0
| null |
gjdqGWj1xRILtG-A6XUWr683mkrW
|
R3m
Ti (1a) [Li][W@]12[Bi]3[Ti]4562[Bi]1[W@]5([Bi]6[W@@]34[Li])[Li].[Li]
Li (1a) [Li][W]
W (1a) [Li][W]
Bi (1a) [Li][W]1[Ti][W]([Li])[Ti][W]([Ti]1)[Li].[W].[Bi]
|
BiLiTiW
|
data_LiTiBiW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63
_cell_length_b 4.63
_cell_length_c 4.63
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiBiW
_chemical_formula_sum 'Li1 Ti1 Bi1 W1'
_cell_volume 70.06
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.0 0.0 0.0 1.0
Ti Ti2 1 0.27 0.27 0.27 1.0
Bi Bi0 1 0.64 0.64 0.64 1.0
W W3 1 0.91 0.91 0.91 1.0
|
data_LiTiBiW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.63
_cell_length_b 4.63
_cell_length_c 11.33
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiTiBiW
_chemical_formula_sum 'Li3 Ti3 Bi3 W3'
_cell_volume 210.17
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 3 0.0 0.0 0.0 1.0
Ti Ti1 3 0.0 0.0 0.73 1.0
Bi Bi2 3 0.0 0.0 0.36 1.0
W W3 3 0.0 0.0 0.09 1.0
|
Li Ti Bi W 4.63 4.63 4.63 60 60 60
|
Li Ti Bi W
|
4.6 4.6 4.6
59 59 59
Li
0.00 0.00 0.00
Ti
0.27 0.27 0.27
Bi
0.64 0.64 0.64
W
0.91 0.91 0.91
|
cubic
|
Li Ti Bi W 0 3 - - - 0 1 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 - o o 2 3 o - o 2 3 o o - 2 3 o o o
|
Li
Ti 1 3.1
Bi 2 4.2 1 180
W 3 3.1 2 180 1 -90
|
LiTiWBi crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to four equivalent Ti(1), one W(1), and three equivalent Bi(1) atoms. There are three shorter (2.76 Å) and one longer (3.08 Å) Li(1)-Ti(1) bond length. The Li(1)-W(1) bond length is 1.04 Å. All Li(1)-Bi(1) bond lengths are 2.69 Å. Ti(1) is bonded in a 10-coordinate geometry to four equivalent Li(1), three equivalent W(1), and three equivalent Bi(1) atoms. All Ti(1)-W(1) bond lengths are 2.69 Å. All Ti(1)-Bi(1) bond lengths are 2.69 Å. W(1) is bonded in a single-bond geometry to one Li(1), three equivalent Ti(1), and four equivalent Bi(1) atoms. There are three shorter (2.76 Å) and one longer (3.08 Å) W(1)-Bi(1) bond length. Bi(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Ti(1), and four equivalent W(1) atoms.
|
fSJX90fFmY0FKGXpmf9FTZ0L0wqF
|
R3m
Cr (1a) [Cr]#[Cr]
Cr (1a) [Cr]#[Cr]
U (1a) [Nb]#[U]
Nb (1a) [Nb]#[U]
|
Cr2NbU
|
data_UNbCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 4.47
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNbCr2
_chemical_formula_sum 'U1 Nb1 Cr2'
_cell_volume 63.27
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U3 1 0.16 0.16 0.16 1.0
Nb Nb2 1 0.0 0.0 0.0 1.0
Cr Cr0 1 0.58 0.58 0.58 1.0
Cr Cr1 1 0.74 0.74 0.74 1.0
|
data_UNbCr2
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural UNbCr2
_chemical_formula_sum 'U3 Nb3 Cr6'
_cell_volume 189.8
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 3 0.0 0.0 0.84 1.0
Nb Nb1 3 0.0 0.0 0.0 1.0
Cr Cr2 3 0.0 0.0 0.26 1.0
Cr Cr3 3 0.0 0.0 0.42 1.0
|
U Nb Cr Cr 4.47 4.47 4.47 60 60 60
|
U Nb Cr Cr
|
4.5 4.5 4.5
59 59 59
U
0.16 0.16 0.16
Nb
0.00 0.00 0.00
Cr
0.58 0.58 0.58
Cr
0.74 0.74 0.74
|
cubic
|
U Nb Cr Cr 0 1 o o o 2 3 o o o
|
U
Nb 1 1.8
Cr 1 4.6 2 180
Cr 3 1.8 1 180 2 -90
|
UNbCr2 crystallizes in the trigonal R3m space group. U(1) is bonded in a distorted single-bond geometry to one Nb(1) and three equivalent Cr(1) atoms. The U(1)-Nb(1) bond length is 1.78 Å. All U(1)-Cr(1) bond lengths are 2.75 Å. Nb(1) is bonded in a single-bond geometry to one U(1) and three equivalent Cr(1) atoms. All Nb(1)-Cr(1) bond lengths are 2.75 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 7-coordinate geometry to three equivalent U(1), three equivalent Nb(1), and one Cr(2) atom. The Cr(1)-Cr(2) bond length is 1.78 Å. In the second Cr site, Cr(2) is bonded in a 1-coordinate geometry to one Cr(1) atom.
|
uBWsKkNwlFk8IaZ1HBjm0gYLnjAh
|
R3m
Co (1a) Cl[Co]
Cl (1a) Cl[Co]
Os (1a) Cl[Co].Cl[Co].Cl[Co].[Cl].[Os]
|
ClCoOs
|
data_CoOsCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06
_cell_length_b 4.06
_cell_length_c 4.06
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoOsCl
_chemical_formula_sum 'Co1 Os1 Cl1'
_cell_volume 47.21
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co1 1 0.87 0.87 0.87 1.0
Os Os2 1 0.3 0.3 0.3 1.0
Cl Cl0 1 0.0 0.0 0.0 1.0
|
data_CoOsCl
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.06
_cell_length_b 4.06
_cell_length_c 9.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CoOsCl
_chemical_formula_sum 'Co3 Os3 Cl3'
_cell_volume 141.63
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 3 0.0 0.0 0.13 1.0
Os Os1 3 0.0 0.0 0.7 1.0
Cl Cl2 3 0.0 0.0 0.0 1.0
|
Co Os Cl 4.06 4.06 4.06 60 60 60
|
Co Os Cl
|
4.1 4.1 4.1
59 59 59
Co
0.87 0.87 0.87
Os
0.30 0.30 0.30
Cl
0.00 0.00 0.00
|
cubic
|
Co Os Cl 0 2 + + + 0 1 + + o 0 1 + o + 0 1 o + + 1 2 o o + 1 2 o + o 1 2 + o o
|
Co
Os 1 5.7
Cl 2 3.0 1 180
| null |
u_pk9xVkBG5uE407KsIVnDtt-w_s
|
R3m
K (1a) [K].[Mn]
Mn (1a) [K].[Mn]
Zr (1a) [K][Zr]12([K])([K])[Cr]3[Mn][Cr]2[Mn][Cr]1[Mn]3.[Mn]
Cr (1a) [K][Zr][Cr]([Zr]([K])[K])([Zr])([Mn])([Mn])[Mn].[K]
|
CrKMnZr
|
data_KZrMnCr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.7
_cell_length_b 4.7
_cell_length_c 4.7
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZrMnCr
_chemical_formula_sum 'K1 Zr1 Mn1 Cr1'
_cell_volume 73.4
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K1 1 0.0 0.0 0.0 1.0
Zr Zr3 1 0.66 0.66 0.66 1.0
Mn Mn2 1 0.98 0.98 0.98 1.0
Cr Cr0 1 0.32 0.32 0.32 1.0
|
data_KZrMnCr
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.7
_cell_length_b 4.7
_cell_length_c 11.51
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural KZrMnCr
_chemical_formula_sum 'K3 Zr3 Mn3 Cr3'
_cell_volume 220.19
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 3 0.0 0.0 0.0 1.0
Zr Zr1 3 0.0 0.0 0.34 1.0
Mn Mn2 3 0.0 0.0 0.02 1.0
Cr Cr3 3 0.0 0.0 0.68 1.0
|
K Zr Mn Cr 4.7 4.7 4.7 60 60 60
|
K Zr Mn Cr
|
4.7 4.7 4.7
59 59 59
K
0.00 0.00 0.00
Zr
0.66 0.66 0.66
Mn
0.98 0.98 0.98
Cr
0.32 0.32 0.32
|
cubic
|
K Zr Mn Cr 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + o 2 3 + o + 2 3 o + +
|
K
Zr 1 7.6
Mn 2 3.7 1 180
Cr 1 3.7 2 0 3 90
|
KZrCrMn crystallizes in the trigonal R3m space group. K(1) is bonded in a single-bond geometry to three equivalent Zr(1), four equivalent Cr(1), and one Mn(1) atom. All K(1)-Zr(1) bond lengths are 2.71 Å. There are three shorter (2.72 Å) and one longer (3.72 Å) K(1)-Cr(1) bond length. The K(1)-Mn(1) bond length is 0.18 Å. Zr(1) is bonded in a 10-coordinate geometry to three equivalent K(1), four equivalent Cr(1), and four equivalent Mn(1) atoms. There are three shorter (2.71 Å) and one longer (3.90 Å) Zr(1)-Cr(1) bond length. There are three shorter (2.72 Å) and one longer (3.72 Å) Zr(1)-Mn(1) bond length. Cr(1) is bonded in a 11-coordinate geometry to four equivalent K(1), four equivalent Zr(1), and three equivalent Mn(1) atoms. All Cr(1)-Mn(1) bond lengths are 2.71 Å. Mn(1) is bonded in a single-bond geometry to one K(1), four equivalent Zr(1), and three equivalent Cr(1) atoms.
|
6g2-uBmVqpuXR0pG8FcFmwuUxS9H
|
R3m
Ta (1a) [Na][Co@]12[Hg][Co@]3([Ta]42([Co@@]([Hg]1)([Hg]34)[Na])([Na])[Hg])[Na]
Na (1a) [Na][Ta]1234[Co]5[Hg@]64[Co]2[Hg@]23[Co]1[Hg]5[Ta][Co]([Ta]2)[Ta]6
Hg (1a) [Na][Ta]1[Co][Ta]([Na])[Co]2[Ta]([Co]1[Hg]2[Ta])[Na]
Co (1a) [Na][Ta]1[Hg]2[Ta@]3([Co]452([Hg]1[Ta@]4([Hg]35)[Na])[Na])[Na]
|
CoHgNaTa
|
data_NaTaCoHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53
_cell_length_b 4.53
_cell_length_c 4.53
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTaCoHg
_chemical_formula_sum 'Na1 Ta1 Co1 Hg1'
_cell_volume 65.73
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na2 1 0.0 0.0 0.0 1.0
Ta Ta3 1 0.8 0.8 0.8 1.0
Co Co0 1 0.2 0.2 0.2 1.0
Hg Hg1 1 0.6 0.6 0.6 1.0
|
data_NaTaCoHg
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.53
_cell_length_b 4.53
_cell_length_c 11.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaTaCoHg
_chemical_formula_sum 'Na3 Ta3 Co3 Hg3'
_cell_volume 197.18
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.0 1.0
Ta Ta1 3 0.0 0.0 0.2 1.0
Co Co2 3 0.0 0.0 0.8 1.0
Hg Hg3 3 0.0 0.0 0.4 1.0
|
Na Ta Co Hg 4.53 4.53 4.53 60 60 60
|
Na Ta Co Hg
|
4.5 4.5 4.5
59 59 59
Na
0.00 0.00 0.00
Ta
0.80 0.80 0.80
Co
0.20 0.20 0.20
Hg
0.60 0.60 0.60
|
cubic
|
Na Ta Co Hg 0 1 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 o o o 0 2 o o - 0 2 - o o 0 2 o - o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 o o + 1 2 o + + 1 2 + o + 1 2 + + o 2 3 - o o 2 3 o - o 2 3 o o -
|
Na
Ta 1 8.9
Co 1 2.2 2 0
Hg 2 2.2 3 0 1 -90
|
NaTaCoHg crystallizes in the trigonal R3m space group. Na(1) is bonded in a 2-coordinate geometry to one Ta(1), one Co(1), and three equivalent Hg(1) atoms. The Na(1)-Ta(1) bond length is 2.17 Å. The Na(1)-Co(1) bond length is 2.25 Å. All Na(1)-Hg(1) bond lengths are 2.71 Å. Ta(1) is bonded in a distorted linear geometry to one Na(1) and four equivalent Hg(1) atoms. There is one shorter (2.25 Å) and three longer (2.99 Å) Ta(1)-Hg(1) bond lengths. Co(1) is bonded in a distorted single-bond geometry to one Na(1) and three equivalent Hg(1) atoms. All Co(1)-Hg(1) bond lengths are 2.71 Å. Hg(1) is bonded in a 10-coordinate geometry to three equivalent Na(1), four equivalent Ta(1), and three equivalent Co(1) atoms.
|
T7iu4zDaaNU_i8fMvsG22zPiJ3xw
|
R3m
Si (1a) [Gd@]123[Si@]45[Tm]673[Gd]3895[Tm]5%10%114[Si@@]41[Tm]1%122[Gd]2%1354[Si]73%10%12[Gd@]61[Tm@@]9%13[Si@@]8%112
Si (1a) [Gd]12[Tm]345[Gd]6789[Tm]%10%111[Si]1%1257[Gd]574[Tm@@]42[Gd]2%13%101[Si@]8%11[Tm]9%12%13([Si@@]365)[Si@]742
Gd (1a) [Si][Tm@]12[Si]3[Tm@]45[Si@@]62[Gd]273([Si]1[Tm@]6([Si]52)[Si]7)[Si]4.[Si]
Tm (1a) [Si][Tm]1234[Si][Gd@@]56[Si@]74[Gd@@]([Si]1)([Si]3[Gd@]7([Si]2)[Si]5)[Si]6
|
GdSi2Tm
|
data_GdTmSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 4.98
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTmSi2
_chemical_formula_sum 'Gd1 Tm1 Si2'
_cell_volume 87.56
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.0 0.0 0.0 1.0
Tm Tm3 1 0.52 0.52 0.52 1.0
Si Si1 1 0.29 0.29 0.29 1.0
Si Si2 1 0.76 0.76 0.76 1.0
|
data_GdTmSi2
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 12.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural GdTmSi2
_chemical_formula_sum 'Gd3 Tm3 Si6'
_cell_volume 262.67
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 3 0.0 0.0 0.0 1.0
Tm Tm1 3 0.0 0.0 0.48 1.0
Si Si2 3 0.0 0.0 0.24 1.0
Si Si3 3 0.0 0.0 0.71 1.0
|
Gd Tm Si Si 4.98 4.98 4.98 60 60 60
|
Gd Tm Si Si
|
5.0 5.0 5.0
59 59 59
Gd
0.00 0.00 0.00
Tm
0.52 0.52 0.52
Si
0.29 0.29 0.29
Si
0.76 0.76 0.76
|
cubic
|
Gd Tm Si Si 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 1 - - o 0 1 - o - 0 1 o - - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 2 o o o 1 2 o o + 1 2 + o o 1 2 o + o 1 3 o - o 1 3 - o o 1 3 o o - 1 3 o o o 2 3 - o o 2 3 o - o 2 3 o o -
|
Gd
Tm 1 6.3
Si 2 2.8 1 0
Si 2 2.9 3 180 1 -90
|
TmGdSi2 is Heusler structured and crystallizes in the trigonal R3m space group. Tm(1) is bonded in a distorted body-centered cubic geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There is one shorter (2.90 Å) and three longer (3.11 Å) Tm(1)-Si(1) bond lengths. There is one shorter (2.90 Å) and three longer (3.11 Å) Tm(1)-Si(2) bond lengths. Gd(1) is bonded in a 8-coordinate geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There are three shorter (2.93 Å) and one longer (3.50 Å) Gd(1)-Si(1) bond length. There is one shorter (2.90 Å) and three longer (3.11 Å) Gd(1)-Si(2) bond lengths. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent Tm(1) and four equivalent Gd(1) atoms. In the second Si site, Si(2) is bonded in a body-centered cubic geometry to four equivalent Tm(1) and four equivalent Gd(1) atoms.
|
MxwjfyN1NMIQNu0OYv3g_MeawfGz
|
R3m
La (1a) [Co]1[Os]2[Pb]3[La]4561[Pb]2[Os]([Co]4)[Pb]6[Os]3[Co]5.[Co].[Pb]
Os (1a) [Co][Os]([Pb])([Pb])[Pb]
Co (1a) [La][Co]([Os])([La])[La]
Pb (1a) [Os]1[Co]2[La]3[Co]4[Os][La]1[Os]1[Pb]53[La]2[Co]1[La]45.[Os]
|
CoLaOsPb
|
data_LaCoOsPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88
_cell_length_b 4.88
_cell_length_c 4.88
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoOsPb
_chemical_formula_sum 'La1 Co1 Os1 Pb1'
_cell_volume 82.18
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La1 1 0.73 0.73 0.73 1.0
Co Co0 1 0.0 0.0 0.0 1.0
Os Os2 1 0.18 0.18 0.18 1.0
Pb Pb3 1 0.45 0.45 0.45 1.0
|
data_LaCoOsPb
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.88
_cell_length_b 4.88
_cell_length_c 11.95
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LaCoOsPb
_chemical_formula_sum 'La3 Co3 Os3 Pb3'
_cell_volume 246.53
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 3 0.0 0.0 0.27 1.0
Co Co1 3 0.0 0.0 0.0 1.0
Os Os2 3 0.0 0.0 0.82 1.0
Pb Pb3 3 0.0 0.0 0.55 1.0
|
La Co Os Pb 4.88 4.88 4.88 60 60 60
|
La Co Os Pb
|
4.9 4.9 4.9
59 59 59
La
0.73 0.73 0.73
Co
0.00 0.00 0.00
Os
0.18 0.18 0.18
Pb
0.45 0.45 0.45
|
cubic
|
La Co Os Pb 0 3 o o o 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 2 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o o 2 3 o o - 2 3 o - o 2 3 - o o
|
La
Co 1 8.7
Os 2 2.2 1 0
Pb 3 3.2 1 0 2 90
|
LaOsCoPb crystallizes in the trigonal R3m space group. La(1) is bonded in a 11-coordinate geometry to three equivalent Os(1), four equivalent Co(1), and four equivalent Pb(1) atoms. All La(1)-Os(1) bond lengths are 3.15 Å. There are three shorter (2.90 Å) and one longer (3.28 Å) La(1)-Co(1) bond length. There are three shorter (2.90 Å) and one longer (3.28 Å) La(1)-Pb(1) bond length. Os(1) is bonded in a distorted single-bond geometry to three equivalent La(1), one Co(1), and four equivalent Pb(1) atoms. The Os(1)-Co(1) bond length is 2.10 Å. There are three shorter (2.90 Å) and one longer (3.28 Å) Os(1)-Pb(1) bond length. Co(1) is bonded in a 1-coordinate geometry to four equivalent La(1), one Os(1), and three equivalent Pb(1) atoms. All Co(1)-Pb(1) bond lengths are 3.15 Å. Pb(1) is bonded in a 11-coordinate geometry to four equivalent La(1), four equivalent Os(1), and three equivalent Co(1) atoms.
|
rOi5JWKEfOQ2S53Mp6pAMMosrv9m
|
R3m
Li (1a) [Li][Ta]
Ta (1a) [Li][Ta]
Y (1a) [Li][Ta]1[Cu]2[Y]341([Ta]2([Cu]4[Ta]3[Li])[Li])[Cu].[Cu].[Ta]
Cu (1a) [Li][Ta]1[Y]2[Ta]([Li])[Y]3[Cu]2[Y]1[Ta]3[Li].[Li].[Y]
|
CuLiTaY
|
data_LiYTaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79
_cell_length_b 4.79
_cell_length_c 4.79
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiYTaCu
_chemical_formula_sum 'Li1 Y1 Ta1 Cu1'
_cell_volume 77.51
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.0 0.0 0.0 1.0
Y Y3 1 0.38 0.38 0.38 1.0
Ta Ta2 1 0.08 0.08 0.08 1.0
Cu Cu0 1 0.69 0.69 0.69 1.0
|
data_LiYTaCu
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.79
_cell_length_b 4.79
_cell_length_c 11.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiYTaCu
_chemical_formula_sum 'Li3 Y3 Ta3 Cu3'
_cell_volume 232.53
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 3 0.0 0.0 0.0 1.0
Y Y1 3 0.0 0.0 0.62 1.0
Ta Ta2 3 0.0 0.0 0.92 1.0
Cu Cu3 3 0.0 0.0 0.31 1.0
|
Li Y Ta Cu 4.79 4.79 4.79 60 60 60
|
Li Y Ta Cu
|
4.8 4.8 4.8
59 59 59
Li
0.00 0.00 0.00
Y
0.38 0.38 0.38
Ta
0.08 0.08 0.08
Cu
0.69 0.69 0.69
|
cubic
|
Li Y Ta Cu 0 2 o o o 0 1 o o - 0 1 o - o 0 1 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o - - 2 3 - o - 2 3 - - o
|
Li
Y 1 4.5
Ta 1 0.9 2 0
Cu 2 3.6 3 180 1 90
|
LiYTaCu crystallizes in the trigonal R3m space group. Li(1) is bonded in a single-bond geometry to three equivalent Y(1), one Ta(1), and three equivalent Cu(1) atoms. All Li(1)-Y(1) bond lengths are 2.83 Å. The Li(1)-Ta(1) bond length is 0.89 Å. All Li(1)-Cu(1) bond lengths are 2.78 Å. Y(1) is bonded in a 11-coordinate geometry to three equivalent Li(1), four equivalent Ta(1), and four equivalent Cu(1) atoms. There are three shorter (2.78 Å) and one longer (3.61 Å) Y(1)-Ta(1) bond length. There are three shorter (2.78 Å) and one longer (3.61 Å) Y(1)-Cu(1) bond length. Ta(1) is bonded in a single-bond geometry to one Li(1), four equivalent Y(1), and three equivalent Cu(1) atoms. All Ta(1)-Cu(1) bond lengths are 2.83 Å. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), four equivalent Y(1), and three equivalent Ta(1) atoms.
|
kU_8hujWoytvaikcR1FKjkMHT8mM
|
R3m
La (1a) [Be]1[Pd]2[Ag]3[La]4561[Ag]2[Pd]([Be]4)[Ag]6[Pd]3[Be]5.[Be].[Ag]
Be (1a) [Be]=[Pd]
Pd (1a) [Be]=[Pd]
Ag (1a) [La][Ag]123([Pd][Be][La]1)[Pd][Be][La]3[Be][Pd]2.[Pd].[La]
|
AgBeLaPd
|
data_LaBeAgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84
_cell_length_b 4.84
_cell_length_c 4.84
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaBeAgPd
_chemical_formula_sum 'La1 Be1 Ag1 Pd1'
_cell_volume 80.35
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La2 1 0.71 0.71 0.71 1.0
Be Be1 1 0.0 0.0 0.0 1.0
Ag Ag0 1 0.42 0.42 0.42 1.0
Pd Pd3 1 0.14 0.14 0.14 1.0
|
data_LaBeAgPd
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.84
_cell_length_b 4.84
_cell_length_c 11.86
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LaBeAgPd
_chemical_formula_sum 'La3 Be3 Ag3 Pd3'
_cell_volume 241.04
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 3 0.0 0.0 0.29 1.0
Be Be1 3 0.0 0.0 0.0 1.0
Ag Ag2 3 0.0 0.0 0.58 1.0
Pd Pd3 3 0.0 0.0 0.86 1.0
|
La Be Ag Pd 4.84 4.84 4.84 60 60 60
|
La Be Ag Pd
|
4.8 4.8 4.8
59 59 59
La
0.71 0.71 0.71
Be
0.00 0.00 0.00
Ag
0.42 0.42 0.42
Pd
0.14 0.14 0.14
|
cubic
|
La Be Ag Pd 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o + + 0 1 + o + 0 1 + + o 0 1 + + + 1 3 o o o 1 2 o o - 1 2 o - o 1 2 - o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o
|
La
Be 1 8.4
Ag 1 3.4 2 0
Pd 2 1.7 3 0 1 0
|
BeLaPdAg crystallizes in the trigonal R3m space group. Be(1) is bonded in a single-bond geometry to four equivalent La(1), one Pd(1), and three equivalent Ag(1) atoms. There are three shorter (2.85 Å) and one longer (3.41 Å) Be(1)-La(1) bond length. The Be(1)-Pd(1) bond length is 1.63 Å. All Be(1)-Ag(1) bond lengths are 3.00 Å. La(1) is bonded in a 11-coordinate geometry to four equivalent Be(1), three equivalent Pd(1), and four equivalent Ag(1) atoms. All La(1)-Pd(1) bond lengths are 3.00 Å. There are three shorter (2.85 Å) and one longer (3.41 Å) La(1)-Ag(1) bond length. Pd(1) is bonded in a single-bond geometry to one Be(1), three equivalent La(1), and four equivalent Ag(1) atoms. There are three shorter (2.85 Å) and one longer (3.41 Å) Pd(1)-Ag(1) bond length. Ag(1) is bonded in a 11-coordinate geometry to three equivalent Be(1), four equivalent La(1), and four equivalent Pd(1) atoms.
|
sYmweSNM96hQ5bHlkyPs7Fc7NmuR
|
P-1
Al (2i) [Al][Pb][Pb].[Al]
Pb (2i) [Pb]#[Pb]
|
Al2Pb2
|
data_AlPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39
_cell_length_b 6.39
_cell_length_c 4.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 146.32
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlPb
_chemical_formula_sum 'Al2 Pb2'
_cell_volume 101.3
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.85 0.68 0.35 1.0
Al Al1 1 0.85 0.32 0.12 1.0
Pb Pb2 1 0.85 0.01 0.35 1.0
Pb Pb3 1 0.85 0.99 0.12 1.0
|
data_AlPb
_symmetry_space_group_name_H-M P-1
_cell_length_a 3.7
_cell_length_b 4.47
_cell_length_c 6.39
_cell_angle_alpha 90.0
_cell_angle_beta 106.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural AlPb
_chemical_formula_sum 'Al2 Pb2'
_cell_volume 101.3
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 2 0.32 0.62 0.32 1.0
Pb Pb1 2 0.01 0.38 0.01 1.0
|
Al Al Pb Pb 6.39 6.39 4.47 90 90 146
|
Al Al Pb Pb
|
6.4 6.4 4.5
90 90 146
Al
0.85 0.68 0.35
Al
0.85 0.32 0.12
Pb
0.85 0.01 0.35
Pb
0.85 0.99 0.12
|
orthorhombic
|
Al Al Pb Pb 0 3 o o o 0 2 o + o 1 2 o o o 1 3 o - o 2 3 o - o
|
Al
Al 1 2.5
Pb 2 2.2 1 128
Pb 1 2.2 2 128 3 -180
| null |
rJdqvA0A2VbJnjaz5lmFJCYLhylU
|
R3m
Sm (1a) [Nb]12[Nb]345[Nb]678[Nb@]92[Nb]2%10%11%12[Nb]%13%141[Sm]1472[Nb]245%13[Pb@]36[Nb]%1214([Pb@@]%10%142)[Pb@@]89%11
Pb (1a) [Pb@@]123[Nb]456[Nb@@]71[Nb]182[Nb]296[Nb]6%10%113[Sm@@]52[Nb@]24[Nb@]37[Nb]8%10([Sm@@]196)[Sm@@]%1123
Nb (1a) [Sm]1[Nb@@]23[Sm]4[Pb@]53[Nb]3678[Pb@@]92[Nb@@]21[Pb@@]13[Sm]362[Nb@]49[Pb@]83[Sm@]571
Nb (1a) [Sm][Pb@]12[Sm]345[Nb@@]62[Sm]271[Nb]1895[Pb@@]54[Nb@]43[Pb@@]68[Nb@]32[Pb@@]71[Sm]9543
|
Nb2PbSm
|
data_SmNb2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97
_cell_length_b 4.97
_cell_length_c 4.97
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmNb2Pb
_chemical_formula_sum 'Sm1 Nb2 Pb1'
_cell_volume 86.74
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm3 1 0.0 0.0 0.0 1.0
Nb Nb0 1 0.76 0.76 0.76 1.0
Nb Nb1 1 0.27 0.27 0.27 1.0
Pb Pb2 1 0.51 0.51 0.51 1.0
|
data_SmNb2Pb
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.97
_cell_length_b 4.97
_cell_length_c 12.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural SmNb2Pb
_chemical_formula_sum 'Sm3 Nb6 Pb3'
_cell_volume 260.23
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 3 0.0 0.0 0.0 1.0
Nb Nb1 3 0.0 0.0 0.24 1.0
Nb Nb2 3 0.0 0.0 0.73 1.0
Pb Pb3 3 0.0 0.0 0.49 1.0
|
Sm Nb Nb Pb 4.97 4.97 4.97 60 60 60
|
Sm Nb Nb Pb
|
5.0 5.0 5.0
59 59 59
Sm
0.00 0.00 0.00
Nb
0.76 0.76 0.76
Nb
0.27 0.27 0.27
Pb
0.51 0.51 0.51
|
cubic
|
Sm Nb Nb Pb 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 3 - - o 0 3 - o - 0 3 - o o 0 3 o - - 0 3 o - o 0 3 o o - 0 2 - o o 0 2 o - o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o
|
Sm
Nb 1 9.3
Nb 1 3.3 2 0
Pb 3 2.9 2 0 1 90
|
SmNb2Pb is Heusler structured and crystallizes in the trigonal R3m space group. Sm(1) is bonded in a 14-coordinate geometry to four equivalent Nb(1), four equivalent Nb(2), and six equivalent Pb(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Sm(1)-Nb(1) bond lengths. There are three shorter (2.97 Å) and one longer (3.29 Å) Sm(1)-Nb(2) bond length. There are three shorter (3.42 Å) and three longer (3.61 Å) Sm(1)-Pb(1) bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a body-centered cubic geometry to four equivalent Sm(1) and four equivalent Pb(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Nb(1)-Pb(1) bond lengths. In the second Nb site, Nb(2) is bonded in a distorted body-centered cubic geometry to four equivalent Sm(1) and four equivalent Pb(1) atoms. There is one shorter (2.96 Å) and three longer (3.07 Å) Nb(2)-Pb(1) bond lengths. Pb(1) is bonded in a distorted body-centered cubic geometry to six equivalent Sm(1), four equivalent Nb(1), and four equivalent Nb(2) atoms.
|
UH7Bt97BHG6IwhEd1TfDVcwVjs4H
|
Cm
Ta (1a) [Ca][Ta]1234[Ta][Ta][Ta]4([Ta]2)([Ta]3)[Ta][Ta]1
Hf (1a) [Hf].[Ta]
Ta (1a) [Hf].[Ta]
Ca (1a) [Ta][Ca][Hf]([Hf][Ca])([Hf][Ca])([Ca])[Ca]
|
CaHfTa2
|
data_CaHfTa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46
_cell_length_b 3.46
_cell_length_c 7.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaHfTa2
_chemical_formula_sum 'Ca1 Hf1 Ta2'
_cell_volume 95.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.81 1.0
Hf Hf1 1 0.73 0.73 0.51 1.0
Ta Ta2 1 0.0 0.0 0.17 1.0
Ta Ta3 1 0.73 0.73 0.47 1.0
|
data_CaHfTa2
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.9
_cell_length_b 4.9
_cell_length_c 7.97
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural CaHfTa2
_chemical_formula_sum 'Ca2 Hf2 Ta4'
_cell_volume 191.23
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.0 0.0 0.81 1.0
Hf Hf1 2 0.23 0.5 0.51 1.0
Ta Ta2 2 0.0 0.0 0.17 1.0
Ta Ta3 2 0.23 0.5 0.47 1.0
|
Ca Hf Ta Ta 3.46 3.46 7.97 90 90 90
|
Ca Hf Ta Ta
|
3.5 3.5 8.0
90 90 90
Ca
0.00 0.00 0.81
Hf
0.73 0.73 0.51
Ta
0.00 0.00 0.17
Ta
0.73 0.73 0.47
|
tetragonal
|
Ca Hf Ta Ta 0 3 - - o 0 1 - - o 0 1 - o o 0 1 o - o 0 0 + o o 0 0 o + o 0 2 o o + 1 3 o o o 1 2 + + o 2 3 - - o 2 3 - o o 2 3 o - o 2 2 + o o 2 2 o + o
|
Ca
Hf 1 4.3
Ta 2 4.5 1 71
Ta 2 0.3 3 53 1 180
| null |
te3tbb9cQQ0LvlWm9TeIEUhXO4HC
|
Cm
Hg (1a) [Ge].[Hg]
Ge (1a) [Ge].[Hg]
K (1a) [K][K]
K (1a) [K][K]
|
GeHgK2
|
data_K2HgGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95
_cell_length_b 3.95
_cell_length_c 9.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgGe
_chemical_formula_sum 'K2 Hg1 Ge1'
_cell_volume 155.32
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K2 1 0.0 0.0 0.14 1.0
K K3 1 0.97 0.97 0.28 1.0
Hg Hg1 1 0.97 0.97 0.73 1.0
Ge Ge0 1 0.0 0.0 0.74 1.0
|
data_K2HgGe
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.59
_cell_length_b 5.59
_cell_length_c 9.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural K2HgGe
_chemical_formula_sum 'K4 Hg2 Ge2'
_cell_volume 310.65
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 2 0.0 0.0 0.14 1.0
K K1 2 0.47 0.5 0.28 1.0
Hg Hg2 2 0.47 0.5 0.73 1.0
Ge Ge3 2 0.0 0.0 0.74 1.0
|
K K Hg Ge 3.95 3.95 9.96 90 90 90
|
K K Hg Ge
|
3.9 3.9 10.0
90 90 90
K
0.00 0.00 0.14
K
0.97 0.97 0.28
Hg
0.97 0.97 0.73
Ge
0.00 0.00 0.74
|
tetragonal
|
K K Hg Ge 0 1 - - o 2 3 + + o
|
K
K 1 5.6
Hg 2 4.5 1 104
Ge 3 5.4 1 48 2 -180
| null |
JhXfbFWSB9-nIMxRUSIQ8fMOZee4
|
R3m
Fe (1a) [Fe].[Ge]
Ge (1a) [Fe].[Ge]
Cd (1a) [Fe][Cd]12([Fe])([Fe])[Cd]3[Ge][Cd]2[Ge][Cd]1[Ge]3.[Fe].[Cd]
Cd (1a) [Ge][Cd]12([Ge])([Ge])[Cd]3[Fe][Cd]2[Fe][Cd]1[Fe]3.[Ge].[Cd]
|
Cd2FeGe
|
data_Cd2FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73
_cell_length_b 4.73
_cell_length_c 4.73
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2FeGe
_chemical_formula_sum 'Cd2 Fe1 Ge1'
_cell_volume 74.7
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.34 0.34 0.34 1.0
Cd Cd1 1 0.67 0.67 0.67 1.0
Fe Fe2 1 0.0 0.0 0.0 1.0
Ge Ge3 1 0.01 0.01 0.01 1.0
|
data_Cd2FeGe
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.73
_cell_length_b 4.73
_cell_length_c 11.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Cd2FeGe
_chemical_formula_sum 'Cd6 Fe3 Ge3'
_cell_volume 224.11
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 3 0.0 0.0 0.33 1.0
Cd Cd1 3 0.0 0.0 0.66 1.0
Fe Fe2 3 0.0 0.0 0.0 1.0
Ge Ge3 3 0.0 0.0 0.99 1.0
|
Cd Cd Fe Ge 4.73 4.73 4.73 60 60 60
|
Cd Cd Fe Ge
|
4.7 4.7 4.7
59 59 59
Cd
0.34 0.34 0.34
Cd
0.67 0.67 0.67
Fe
0.00 0.00 0.00
Ge
0.01 0.01 0.01
|
cubic
|
Cd Cd Fe Ge 0 3 o o + 0 3 o + o 0 3 + o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o + + 1 3 + o + 1 3 + + o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o
|
Cd
Cd 1 3.8
Fe 1 3.9 2 180
Ge 3 0.1 1 0 2 0
| null |
pvuPcByNwsAwEGlOAlHMYuTAhcOa
|
P1
Co (1a) [Co]#[Ge]
Ge (1a) [Co]#[Ge]
Mg (1a) [Mg]=[Co]
Co (1a) [Mg]=[Co]
|
Co2GeMg
|
data_MgCo2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78
_cell_length_b 4.78
_cell_length_c 4.17
_cell_angle_alpha 109.45
_cell_angle_beta 109.45
_cell_angle_gamma 36.04
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo2Ge
_chemical_formula_sum 'Mg1 Co2 Ge1'
_cell_volume 52.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg3 1 0.46 0.0 0.85 1.0
Co Co0 1 0.94 0.0 0.05 1.0
Co Co1 1 0.23 0.0 0.8 1.0
Ge Ge2 1 0.92 0.0 0.15 1.0
|
data_MgCo2Ge
_symmetry_space_group_name_H-M P1
_cell_length_a 2.96
_cell_length_b 4.17
_cell_length_c 4.78
_cell_angle_alpha 109.45
_cell_angle_beta 108.02
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo2Ge
_chemical_formula_sum 'Mg1 Co2 Ge1'
_cell_volume 52.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.85 0.46 1.0
Co Co1 1 0.0 0.05 0.94 1.0
Co Co2 1 0.0 0.8 0.23 1.0
Ge Ge3 1 0.0 0.15 0.92 1.0
|
Mg Co Co Ge 4.78 4.78 4.17 109 109 36
|
Mg Co Co Ge
|
4.8 4.8 4.2
109 109 36
Mg
0.46 0.00 0.85
Co
0.94 0.00 0.05
Co
0.23 0.00 0.80
Ge
0.92 0.00 0.15
|
monoclinic
|
Mg Co Co Ge 0 2 o o o 1 3 o o o
|
Mg
Co 1 4.6
Co 1 1.0 2 126
Ge 2 0.5 1 16 3 180
| null |
d4S0WbNKlmcFzE4jqznSsdkTVxsu
|
P1
As (1a) [As][As][As][As]([As])[Li]
As (1a) [As][Ti][As]([As])[Li]
Li (1a) [Li][Ti]
Ti (1a) [Li][Ti][As]
|
As2LiTi
|
data_LiTiAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86
_cell_length_b 4.53
_cell_length_c 5.33
_cell_angle_alpha 90.0
_cell_angle_beta 103.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiAs2
_chemical_formula_sum 'Li1 Ti1 As2'
_cell_volume 66.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li2 1 0.75 0.0 0.16 1.0
Ti Ti3 1 0.03 0.26 0.19 1.0
As As0 1 0.54 0.0 0.69 1.0
As As1 1 0.19 0.26 0.9 1.0
|
data_LiTiAs2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.86
_cell_length_b 4.53
_cell_length_c 5.33
_cell_angle_alpha 90.0
_cell_angle_beta 103.84
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTiAs2
_chemical_formula_sum 'Li1 Ti1 As2'
_cell_volume 66.97
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75 0.0 0.16 1.0
Ti Ti1 1 0.03 0.26 0.19 1.0
As As2 1 0.19 0.26 0.9 1.0
As As3 1 0.54 0.0 0.69 1.0
|
Li Ti As As 2.86 4.53 5.33 90 103 90
|
Li Ti As As
|
2.9 4.5 5.3
90 103 90
Li
0.75 0.00 0.16
Ti
0.03 0.26 0.19
As
0.54 0.00 0.69
As
0.19 0.26 0.90
|
monoclinic
|
Li Ti As As 0 1 + o o 0 2 o o - 0 3 o o - 1 3 o o - 2 3 o o o 2 3 + o o
|
Li
Ti 1 2.4
As 2 3.0 1 68
As 3 2.0 2 94 1 162
| null |
qPBw0G0THvreqGf1zSIWRYtt5qal
|
R3m
Co (1a) [Co]#[Re]
Re (1a) [Co]#[Re]
Hf (1a) [Hf]#[W]
W (1a) [Hf]#[W]
|
CoHfReW
|
data_HfCoReW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 4.47
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCoReW
_chemical_formula_sum 'Hf1 Co1 Re1 W1'
_cell_volume 62.96
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf1 1 0.74 0.74 0.74 1.0
Co Co0 1 0.0 0.0 0.0 1.0
Re Re2 1 0.16 0.16 0.16 1.0
W W3 1 0.58 0.58 0.58 1.0
|
data_HfCoReW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural HfCoReW
_chemical_formula_sum 'Hf3 Co3 Re3 W3'
_cell_volume 188.87
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 3 0.0 0.0 0.26 1.0
Co Co1 3 0.0 0.0 1.0 1.0
Re Re2 3 0.0 0.0 0.84 1.0
W W3 3 0.0 0.0 0.42 1.0
|
Hf Co Re W 4.47 4.47 4.47 60 60 60
|
Hf Co Re W
|
4.5 4.5 4.5
59 59 59
Hf
0.74 0.74 0.74
Co
0.00 0.00 0.00
Re
0.16 0.16 0.16
W
0.58 0.58 0.58
|
cubic
|
Hf Co Re W 0 3 o o o 1 2 o o o
|
Hf
Co 1 8.1
Re 2 1.8 1 0
W 1 1.8 3 0 2 -90
|
HfWReCo crystallizes in the trigonal R3m space group. Hf(1) is bonded in a single-bond geometry to one W(1), three equivalent Re(1), and four equivalent Co(1) atoms. The Hf(1)-W(1) bond length is 1.72 Å. All Hf(1)-Re(1) bond lengths are 2.75 Å. There are three shorter (2.69 Å) and one longer (2.89 Å) Hf(1)-Co(1) bond length. W(1) is bonded in a single-bond geometry to one Hf(1), three equivalent Re(1), and three equivalent Co(1) atoms. All W(1)-Re(1) bond lengths are 2.75 Å. All W(1)-Co(1) bond lengths are 2.75 Å. Re(1) is bonded in a 7-coordinate geometry to three equivalent Hf(1), three equivalent W(1), and one Co(1) atom. The Re(1)-Co(1) bond length is 1.72 Å. Co(1) is bonded in a 8-coordinate geometry to four equivalent Hf(1), three equivalent W(1), and one Re(1) atom.
|
3A7PtZRfDPPle4XBPSPKatsGh_Jc
|
Cm
Ag (1a) Cl[Ag]
Cl (1a) Cl[Ag]
Sc (1a) Cl[Sc]([Sc])(Cl)Cl
Sc (1a) [Ag][Sc]1([Ag])[Ag][Sc]1
|
AgClSc2
|
data_Sc2AgCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21
_cell_length_b 3.21
_cell_length_c 7.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2AgCl
_chemical_formula_sum 'Sc2 Ag1 Cl1'
_cell_volume 80.81
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc2 1 0.6 0.6 0.04 1.0
Sc Sc3 1 0.6 0.6 0.81 1.0
Ag Ag0 1 0.0 0.0 0.92 1.0
Cl Cl1 1 0.0 0.0 0.0 1.0
|
data_Sc2AgCl
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 7.84
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Sc2AgCl
_chemical_formula_sum 'Sc4 Ag2 Cl2'
_cell_volume 161.61
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 2 0.1 0.5 0.04 1.0
Sc Sc1 2 0.1 0.5 0.81 1.0
Ag Ag2 2 0.0 0.0 0.92 1.0
Cl Cl3 2 0.0 0.0 0.0 1.0
|
Sc Sc Ag Cl 3.21 3.21 7.84 90 90 90
|
Sc Sc Ag Cl
|
3.2 3.2 7.8
90 90 90
Sc
0.60 0.60 0.04
Sc
0.60 0.60 0.81
Ag
0.00 0.00 0.92
Cl
0.00 0.00 0.00
|
tetragonal
|
Sc Sc Ag Cl 0 3 + + o 0 2 + + - 0 1 o o - 1 2 + + o 2 3 o o +
|
Sc
Sc 1 6.0
Ag 2 2.9 1 108
Cl 1 2.7 2 97 3 0
| null |
KmJK-EdcsFoA8couLGt2yxNMU0EO
|
P1
Se (1a) [Mn][Se][W][W]
W (1a) [W]#[W]
W (1a) [W]#[W]
Mn (1a) [W][Mn](=[Se])[W]
|
MnSeW2
|
data_MnW2Se
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 2.96
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 111.13
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnW2Se
_chemical_formula_sum 'Mn1 W2 Se1'
_cell_volume 61.28
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.0 0.0 0.0 1.0
W W2 1 0.33 0.06 0.48 1.0
W W3 1 0.33 0.94 0.48 1.0
Se Se1 1 0.66 0.0 0.0 1.0
|
data_MnW2Se
_symmetry_space_group_name_H-M P1
_cell_length_a 2.96
_cell_length_b 4.71
_cell_length_c 4.71
_cell_angle_alpha 111.13
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnW2Se
_chemical_formula_sum 'Mn1 W2 Se1'
_cell_volume 61.28
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.0 0.0 0.0 1.0
W W1 1 0.48 0.33 0.94 1.0
W W2 1 0.48 0.33 0.06 1.0
Se Se3 1 0.0 0.66 0.0 1.0
|
Mn W W Se 4.71 4.71 2.96 90 90 111
|
Mn W W Se
|
4.7 4.7 3.0
90 90 111
Mn
0.00 0.00 0.00
W
0.33 0.06 0.48
W
0.33 0.94 0.48
Se
0.66 0.00 0.00
|
orthorhombic
|
Mn W W Se 0 3 - o o 1 2 o - o
|
Mn
W 1 2.0
W 2 4.1 1 82
Se 2 2.2 1 94 3 -112
| null |
-T4EvyT4-U8uS0EgS1f6a926o5zm
|
R3m
Na (1a) [Na][Cr]
Cr (1a) [Na][Cr]
Re (1a) [Sn]#[Re]
Sn (1a) [Sn]#[Re]
|
CrNaReSn
|
data_NaCrReSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49
_cell_length_b 4.49
_cell_length_c 4.49
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCrReSn
_chemical_formula_sum 'Na1 Cr1 Re1 Sn1'
_cell_volume 63.85
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.0 0.0 0.0 1.0
Cr Cr0 1 0.17 0.17 0.17 1.0
Re Re2 1 0.59 0.59 0.59 1.0
Sn Sn3 1 0.76 0.76 0.76 1.0
|
data_NaCrReSn
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.49
_cell_length_b 4.49
_cell_length_c 10.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural NaCrReSn
_chemical_formula_sum 'Na3 Cr3 Re3 Sn3'
_cell_volume 191.56
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 3 0.0 0.0 0.0 1.0
Cr Cr1 3 0.0 0.0 0.83 1.0
Re Re2 3 0.0 0.0 0.41 1.0
Sn Sn3 3 0.0 0.0 0.24 1.0
|
Na Cr Re Sn 4.49 4.49 4.49 60 60 60
|
Na Cr Re Sn
|
4.5 4.5 4.5
59 59 59
Na
0.00 0.00 0.00
Cr
0.17 0.17 0.17
Re
0.59 0.59 0.59
Sn
0.76 0.76 0.76
|
cubic
|
Na Cr Re Sn 0 1 o o o 2 3 o o o
|
Na
Cr 1 1.9
Re 2 4.6 1 180
Sn 3 1.9 2 180 1 90
|
NaCrReSn crystallizes in the trigonal R3m space group. Na(1) is bonded in a 1-coordinate geometry to one Cr(1), three equivalent Re(1), and four equivalent Sn(1) atoms. The Na(1)-Cr(1) bond length is 1.89 Å. All Na(1)-Re(1) bond lengths are 2.74 Å. There is one shorter (2.65 Å) and three longer (2.78 Å) Na(1)-Sn(1) bond lengths. Cr(1) is bonded in a single-bond geometry to one Na(1), three equivalent Re(1), and three equivalent Sn(1) atoms. All Cr(1)-Re(1) bond lengths are 2.74 Å. All Cr(1)-Sn(1) bond lengths are 2.74 Å. Re(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Cr(1), and one Sn(1) atom. The Re(1)-Sn(1) bond length is 1.89 Å. Sn(1) is bonded in a 8-coordinate geometry to four equivalent Na(1), three equivalent Cr(1), and one Re(1) atom.
|
ecSWyNQiZfEi2sv1djo71UI8CcGq
|
R3m
Sb (1a) [Ga]1[W]2[Ga][W]3[Sb]2[W]1[Ga]3
W (1a) [Ga][W]1234[Sb]5[Ga]4[Sb]2[Ga]3[Sb]1[Ga]5
Ga (1a) [W][Ga]1[Sb]2[W][Sb][W][Sb]1[W]2
|
GaSbW
|
data_GaSbW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 4.54
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaSbW
_chemical_formula_sum 'Ga1 Sb1 W1'
_cell_volume 66.14
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.0 0.0 0.0 1.0
Sb Sb1 1 0.6 0.6 0.6 1.0
W W2 1 0.21 0.21 0.21 1.0
|
data_GaSbW
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.54
_cell_length_b 4.54
_cell_length_c 11.12
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural GaSbW
_chemical_formula_sum 'Ga3 Sb3 W3'
_cell_volume 198.43
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 3 0.0 0.0 0.0 1.0
Sb Sb1 3 0.0 0.0 0.4 1.0
W W2 3 0.0 0.0 0.79 1.0
|
Ga Sb W 4.54 4.54 4.54 60 60 60
|
Ga Sb W
|
4.5 4.5 4.5
59 59 59
Ga
0.00 0.00 0.00
Sb
0.60 0.60 0.60
W
0.21 0.21 0.21
|
cubic
|
Ga Sb W 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 0 1 - - o 0 1 - o - 0 1 o - - 1 2 o o + 1 2 o + o 1 2 + o o
|
Ga
Sb 1 6.7
W 1 2.3 2 0
|
WGaSb crystallizes in the trigonal R3m space group. W(1) is bonded in a 7-coordinate geometry to four equivalent Ga(1) and three equivalent Sb(1) atoms. There is one shorter (2.33 Å) and three longer (2.96 Å) W(1)-Ga(1) bond lengths. All W(1)-Sb(1) bond lengths are 2.71 Å. Ga(1) is bonded in a 7-coordinate geometry to four equivalent W(1) and three equivalent Sb(1) atoms. All Ga(1)-Sb(1) bond lengths are 2.71 Å. Sb(1) is bonded in a distorted hexagonal planar geometry to three equivalent W(1) and three equivalent Ga(1) atoms.
|
M-CLr3ZSONC7AE1GddvL4MQT7IBr
|
R3m
Au (1a) [Eu]#[Au]
Eu (1a) [Eu]#[Tl]
Tl (1a) [Eu][Tl][Eu]
Eu (1a) [Tl][Eu]#[Au]
|
AuEu2Tl
|
data_Eu2TlAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 5.35
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2TlAu
_chemical_formula_sum 'Eu2 Tl1 Au1'
_cell_volume 108.13
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu1 1 0.67 0.67 0.67 1.0
Eu Eu2 1 0.89 0.89 0.89 1.0
Tl Tl3 1 0.78 0.78 0.78 1.0
Au Au0 1 0.0 0.0 0.0 1.0
|
data_Eu2TlAu
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.35
_cell_length_b 5.35
_cell_length_c 13.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Eu2TlAu
_chemical_formula_sum 'Eu6 Tl3 Au3'
_cell_volume 324.39
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 3 0.0 0.0 0.11 1.0
Eu Eu1 3 0.0 0.0 0.33 1.0
Tl Tl2 3 0.0 0.0 0.22 1.0
Au Au3 3 0.0 0.0 0.0 1.0
|
Eu Eu Tl Au 5.35 5.35 5.35 60 60 60
|
Eu Eu Tl Au
|
5.3 5.3 5.3
59 59 59
Eu
0.67 0.67 0.67
Eu
0.89 0.89 0.89
Tl
0.78 0.78 0.78
Au
0.00 0.00 0.00
|
cubic
|
Eu Eu Tl Au 0 2 o o o 1 2 o o o 1 3 + + +
|
Eu
Eu 1 2.9
Tl 1 1.4 2 0
Au 1 8.8 3 180 2 -90
|
Eu2AuTl is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Eu2AuTl clusters. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a distorted single-bond geometry to one Tl(1) atom. The Eu(1)-Tl(1) bond length is 1.43 Å. In the second Eu site, Eu(2) is bonded in a linear geometry to one Au(1) and one Tl(1) atom. The Eu(2)-Au(1) bond length is 1.43 Å. The Eu(2)-Tl(1) bond length is 1.43 Å. Au(1) is bonded in a single-bond geometry to one Eu(2) atom. Tl(1) is bonded in a linear geometry to one Eu(1) and one Eu(2) atom.
|
T7H5CWaADC8JodYXrXJHmP0ijxAh
|
Cm
Ge (1a) [Al][Au]([Ge])[Al]
Au (1a) [Al][Au][Al]
Al (2b) [Al]#[Au]
|
Al2AuGe
|
data_Al2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87
_cell_length_b 4.87
_cell_length_c 4.87
_cell_angle_alpha 128.19
_cell_angle_beta 128.19
_cell_angle_gamma 76.32
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2GeAu
_chemical_formula_sum 'Al2 Ge1 Au1'
_cell_volume 69.49
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.13 0.0 0.92 1.0
Al Al1 1 0.0 0.13 0.92 1.0
Ge Ge3 1 0.0 0.0 0.0 1.0
Au Au2 1 0.0 0.0 0.83 1.0
|
data_Al2GeAu
_symmetry_space_group_name_H-M Cm
_cell_length_a 6.02
_cell_length_b 6.02
_cell_length_c 4.87
_cell_angle_alpha 90.0
_cell_angle_beta 128.16
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Al2GeAu
_chemical_formula_sum 'Al4 Ge2 Au2'
_cell_volume 138.98
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 4 0.15 0.06 0.21 1.0
Ge Ge1 2 0.0 0.0 0.0 1.0
Au Au2 2 0.17 0.0 0.17 1.0
|
Al Al Ge Au 4.87 4.87 4.87 128 128 76
|
Al Al Ge Au
|
4.9 4.9 4.9
128 128 76
Al
0.13 0.00 0.92
Al
0.00 0.13 0.92
Ge
0.00 0.00 0.00
Au
0.00 0.00 0.83
|
tetragonal
|
Al Al Ge Au 0 3 o o o 0 2 o o + 1 3 o o o 1 2 o o + 2 3 o o -
|
Al
Al 1 0.8
Ge 1 4.1 2 85
Au 1 0.5 2 38 3 -77
| null |
GSaWuUKx_UrMj5sRqqh8W7A9nmH_
|
Cm
Cd (1a) [Ga]#[Cd]
Sr (1a) [Ga]=[Sr]
Ga (1a) [Sr][Ga][Cd]
|
CdGaSr
|
data_SrCdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.43
_cell_length_b 6.43
_cell_length_c 6.43
_cell_angle_alpha 146.01
_cell_angle_beta 146.01
_cell_angle_gamma 48.83
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCdGa
_chemical_formula_sum 'Sr1 Cd1 Ga1'
_cell_volume 82.88
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr2 1 0.0 0.0 0.86 1.0
Cd Cd0 1 0.0 0.0 0.44 1.0
Ga Ga1 1 0.0 0.0 0.14 1.0
|
data_SrCdGa
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 6.43
_cell_angle_alpha 90.0
_cell_angle_beta 114.41
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural SrCdGa
_chemical_formula_sum 'Sr2 Cd2 Ga2'
_cell_volume 165.77
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 2 0.0 0.0 0.14 1.0
Cd Cd1 2 0.0 0.0 0.56 1.0
Ga Ga2 2 0.0 0.0 0.86 1.0
|
Sr Cd Ga 6.43 6.43 6.43 146 146 48
|
Sr Cd Ga
|
6.4 6.4 6.4
146 146 48
Sr
0.00 0.00 0.86
Cd
0.00 0.00 0.44
Ga
0.00 0.00 0.14
|
tetragonal
|
Sr Cd Ga 0 2 o o + 1 2 o o o
|
Sr
Cd 1 2.7
Ga 2 1.9 1 180
| null |
TcgaY96F9Y77UqUtKBPmF5Fo-ZeT
|
Pm-3m
Te (1a) [Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Rh].[Te]
Cs (1b) [Rh][Cs].[Rh].[Rh].[Rh].[Rh].[Rh]
Rh (3c) [Cs][Rh][Cs]
|
CsRh3Te
|
data_CsTeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 5.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTeRh3
_chemical_formula_sum 'Cs1 Te1 Rh3'
_cell_volume 125.13
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.5 0.5 0.5 1.0
Te Te1 1 0.0 0.0 0.0 1.0
Rh Rh2 1 0.5 0.0 0.5 1.0
Rh Rh3 1 0.5 0.5 0.0 1.0
Rh Rh4 1 0.0 0.5 0.5 1.0
|
data_CsTeRh3
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 5.0
_cell_length_b 5.0
_cell_length_c 5.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural CsTeRh3
_chemical_formula_sum 'Cs1 Te1 Rh3'
_cell_volume 125.13
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.5 0.5 0.5 1.0
Te Te1 1 0.0 0.0 0.0 1.0
Rh Rh2 3 0.0 0.5 0.5 1.0
|
Cs Te Rh Rh Rh 5.0 5.0 5.0 90 90 90
|
Cs Te Rh Rh Rh
|
5.0 5.0 5.0
90 90 90
Cs
0.50 0.50 0.50
Te
0.00 0.00 0.00
Rh
0.50 0.00 0.50
Rh
0.50 0.50 0.00
Rh
0.00 0.50 0.50
|
cubic
|
Cs Te Rh Rh Rh 0 4 o o o 0 4 + o o 0 2 o o o 0 2 o + o 0 3 o o o 0 3 o o + 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - o - 1 2 - o o 1 2 o o - 1 2 o o o 1 4 o - - 1 4 o - o 1 4 o o - 1 4 o o o
|
Cs
Te 1 4.3
Rh 1 2.5 2 55
Rh 1 2.5 3 90 2 -45
Rh 1 2.5 4 90 2 -45
|
CsRh3Te is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Cs(1) is bonded to six equivalent Rh(1) atoms to form CsRh6 octahedra that share corners with six equivalent Cs(1)Rh6 octahedra and faces with eight equivalent Te(1)Rh12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.50 Å) and three longer (2.51 Å) Cs(1)-Rh(1) bond lengths. Rh(1) is bonded in a linear geometry to two equivalent Cs(1) and four equivalent Te(1) atoms. There is one shorter (3.53 Å) and three longer (3.54 Å) Rh(1)-Te(1) bond lengths. Te(1) is bonded to twelve equivalent Rh(1) atoms to form TeRh12 cuboctahedra that share corners with twelve equivalent Te(1)Rh12 cuboctahedra, faces with six equivalent Te(1)Rh12 cuboctahedra, and faces with eight equivalent Cs(1)Rh6 octahedra.
|
OwEINt1SKav7k9vSazLe5dzB9WmY
|
R3m
Mg (1a) [C]=[Mg]
C (1a) [C]=[Mg]
Mg (1a) [Mg][C][Mg][C][Mg].[C]=[Mg].[Mg]
|
CMg2
|
data_Mg2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86
_cell_length_b 3.86
_cell_length_c 3.86
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2C
_chemical_formula_sum 'Mg2 C1'
_cell_volume 40.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg1 1 0.36 0.36 0.36 1.0
Mg Mg2 1 0.09 0.09 0.09 1.0
C C0 1 0.0 0.0 0.0 1.0
|
data_Mg2C
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.86
_cell_length_b 3.86
_cell_length_c 9.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Mg2C
_chemical_formula_sum 'Mg6 C3'
_cell_volume 121.84
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 3 0.0 0.0 0.64 1.0
Mg Mg1 3 0.0 0.0 0.91 1.0
C C2 3 0.0 0.0 0.0 1.0
|
Mg Mg C 3.86 3.86 3.86 60 60 60
|
Mg Mg C
|
3.9 3.9 3.9
59 59 59
Mg
0.36 0.36 0.36
Mg
0.09 0.09 0.09
C
0.00 0.00 0.00
|
cubic
|
Mg Mg C 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o o + 0 2 o + o 0 2 + o o 1 2 o o o
|
Mg
Mg 1 2.6
C 2 0.9 1 180
| null |
9IkOzgQkhVs_pEObytOizsJUo8ON
|
R3m
Ca (1a) [Ca]1[Os@]23[Sc@]45[La]671[Sc@]12[Os]6[La@]21[Sc@@]13[La@@]5([Os]47)[Os]21
La (1a) [Ca]1[Sc]2[La]34567891[Os]2[Sc@@]9([Os]6[Sc]3)[Os]7[Sc@@]8([Ca]4)[Ca]5
Sc (1a) [La][Os@]12[La][Ca][Os][La@@]34[Sc]2[Os]3[Ca][La]1[Ca][Os]4
Os (1a) [Sc][La]123[Ca][La]45([Sc]62[Os]2734[La]6([Ca]1)([Sc]7[Ca]2)[Ca]5)[Sc]
|
CaLaOsSc
|
data_CaLaScOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08
_cell_length_b 5.08
_cell_length_c 5.08
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaScOs
_chemical_formula_sum 'Ca1 La1 Sc1 Os1'
_cell_volume 92.79
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.0 0.0 0.0 1.0
La La1 1 0.39 0.39 0.39 1.0
Sc Sc3 1 0.59 0.59 0.59 1.0
Os Os2 1 0.8 0.8 0.8 1.0
|
data_CaLaScOs
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.08
_cell_length_b 5.08
_cell_length_c 12.45
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CaLaScOs
_chemical_formula_sum 'Ca3 La3 Sc3 Os3'
_cell_volume 278.37
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 3 0.0 0.0 0.0 1.0
La La1 3 0.0 0.0 0.61 1.0
Sc Sc2 3 0.0 0.0 0.41 1.0
Os Os3 3 0.0 0.0 0.2 1.0
|
Ca La Sc Os 5.08 5.08 5.08 60 60 60
|
Ca La Sc Os
|
5.1 5.1 5.1
59 59 59
Ca
0.00 0.00 0.00
La
0.39 0.39 0.39
Sc
0.59 0.59 0.59
Os
0.80 0.80 0.80
|
cubic
|
Ca La Sc Os 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o
|
Ca
La 1 4.9
Sc 2 2.5 1 180
Os 3 2.6 2 180 1 0
|
CaLaScOs crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent La(1) and one Os(1) atom. All Ca(1)-La(1) bond lengths are 3.02 Å. The Ca(1)-Os(1) bond length is 2.53 Å. La(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), four equivalent Sc(1), and three equivalent Os(1) atoms. There is one shorter (2.53 Å) and three longer (3.35 Å) La(1)-Sc(1) bond lengths. All La(1)-Os(1) bond lengths are 3.07 Å. Sc(1) is bonded in a 2-coordinate geometry to four equivalent La(1) and one Os(1) atom. The Sc(1)-Os(1) bond length is 2.53 Å. Os(1) is bonded in a 2-coordinate geometry to one Ca(1), three equivalent La(1), and one Sc(1) atom.
|
7P2VHN2a2O6asMVz6ctMcN9ZONgH
|
P1
Cr (1a) [Cr]=[La][Mn][Cr][Cr][Mn]([La][Cr])[Cr]
Mn (1a) [La][Mn]=[La]
Cr (1a) [Mn][Cr@]12[Cr][Mn@@]2([La]1)[La]
La (1a) [Mn][La]=[Mn]
|
Cr2LaMn
|
data_LaMnCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07
_cell_length_b 5.07
_cell_length_c 5.07
_cell_angle_alpha 145.28
_cell_angle_beta 120.35
_cell_angle_gamma 70.9
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnCr2
_chemical_formula_sum 'La1 Mn1 Cr2'
_cell_volume 62.93
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La2 1 0.0 0.52 0.01 1.0
Mn Mn3 1 0.0 0.0 0.37 1.0
Cr Cr0 1 0.51 0.0 0.01 1.0
Cr Cr1 1 0.0 0.0 0.86 1.0
|
data_LaMnCr2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.02
_cell_length_b 5.04
_cell_length_c 5.07
_cell_angle_alpha 119.83
_cell_angle_beta 107.36
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnCr2
_chemical_formula_sum 'La1 Mn1 Cr2'
_cell_volume 62.93
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.48 0.49 0.49 1.0
Mn Mn1 1 0.0 0.37 0.37 1.0
Cr Cr2 1 0.0 0.01 0.5 1.0
Cr Cr3 1 0.0 0.86 0.86 1.0
|
La Mn Cr Cr 5.07 5.07 5.07 145 120 70
|
La Mn Cr Cr
|
5.1 5.1 5.1
145 120 70
La
0.00 0.52 0.01
Mn
0.00 0.00 0.37
Cr
0.51 0.00 0.01
Cr
0.00 0.00 0.86
|
orthorhombic
|
La Mn Cr Cr 0 1 o + o 0 3 o o - 1 2 - o o 1 3 o o o 1 3 o o - 2 3 o o -
|
La
Mn 1 4.3
Cr 1 3.0 2 61
Cr 2 2.5 3 145 1 -150
| null |
Kv1or51yn3fKdQXsZiCdzqRWnK6S
|
P1
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]#[Ce]
Ce (1a) [Ce]1[Ge][Ge]1
Ge (1a) [Ce]1[Ge][Ge]1
Ge (1a) [Ce]1[Ge][Ge]1
Ge (1a) [Ce][Ge]#[Ge]
Ge (1a) [Ce][Ge]=[Ge]
Ce (1a) [Ge]#[Ce]
Ce (1a) [Ge]#[Ce]
Ge (1a) [Ge]#[Ce]
Ge (1a) [Ge]#[Ce]
Ge (1a) [Ge]#[Ce]
Ge (1a) [Ge]#[Ce]
Ge (1a) [Ge]#[Ce]
Ge (1a) [Ge]#[Ce]
Ge (1a) [Ge]#[Ge]
Ge (1a) [Ge]#[Ge]
Ce (1a) [Ge][Ce][Ge]
Ge (1a) [Ge][Ge][Ce]
Ge (1a) [Ge][Ge][Ce]
Ge (1a) [Ge][Ge][Ce]
Ge (1a) [Ge][Ge][Ge][Ce]
|
Ce20Ge16
|
data_Ce5Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83
_cell_length_b 14.93
_cell_length_c 7.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce5Ge4
_chemical_formula_sum 'Ce20 Ge16'
_cell_volume 927.03
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.8 0.7 0.3 1.0
Ce Ce1 1 0.89 0.77 0.67 1.0
Ce Ce2 1 0.03 0.17 0.63 1.0
Ce Ce3 1 0.95 0.23 0.26 1.0
Ce Ce4 1 0.03 0.23 0.63 1.0
Ce Ce5 1 0.95 0.17 0.26 1.0
Ce Ce6 1 0.8 0.77 0.3 1.0
Ce Ce7 1 0.89 0.7 0.67 1.0
Ce Ce8 1 0.73 0.95 0.43 1.0
Ce Ce9 1 0.65 0.52 0.45 1.0
Ce Ce10 1 0.1 0.42 0.49 1.0
Ce Ce11 1 0.19 0.98 0.47 1.0
Ce Ce12 1 0.1 0.98 0.49 1.0
Ce Ce13 1 0.19 0.42 0.47 1.0
Ce Ce14 1 0.73 0.52 0.43 1.0
Ce Ce15 1 0.65 0.95 0.45 1.0
Ce Ce16 1 0.25 0.73 0.92 1.0
Ce Ce17 1 0.34 0.73 0.04 1.0
Ce Ce18 1 0.58 0.2 0.0 1.0
Ce Ce19 1 0.5 0.2 0.89 1.0
Ge Ge20 1 0.66 0.1 0.67 1.0
Ge Ge21 1 0.75 0.3 0.21 1.0
Ge Ge22 1 0.17 0.63 0.25 1.0
Ge Ge23 1 0.09 0.83 0.71 1.0
Ge Ge24 1 0.17 0.83 0.25 1.0
Ge Ge25 1 0.09 0.63 0.71 1.0
Ge Ge26 1 0.66 0.3 0.67 1.0
Ge Ge27 1 0.75 0.1 0.21 1.0
Ge Ge28 1 0.27 0.73 0.1 1.0
Ge Ge29 1 0.18 0.73 0.86 1.0
Ge Ge30 1 0.57 0.2 0.82 1.0
Ge Ge31 1 0.65 0.2 0.07 1.0
Ge Ge32 1 0.32 0.73 0.85 1.0
Ge Ge33 1 0.4 0.73 0.04 1.0
Ge Ge34 1 0.52 0.2 0.07 1.0
Ge Ge35 1 0.43 0.2 0.89 1.0
|
data_Ce5Ge4
_symmetry_space_group_name_H-M P-1
_cell_length_a 7.83
_cell_length_b 7.93
_cell_length_c 14.93
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 2
_chemical_formula_structural Ce5Ge4
_chemical_formula_sum 'Ce20 Ge16'
_cell_volume 927.03
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 2 0.03 0.3 0.2 1.0
Ce Ce1 2 0.03 0.3 0.27 1.0
Ce Ce2 2 0.11 0.67 0.27 1.0
Ce Ce3 2 0.11 0.67 0.2 1.0
Ce Ce4 2 0.19 0.53 0.02 1.0
Ce Ce5 2 0.19 0.53 0.45 1.0
Ce Ce6 2 0.27 0.51 0.45 1.0
Ce Ce7 2 0.27 0.51 0.02 1.0
Ce Ce8 2 0.34 0.96 0.77 1.0
Ce Ce9 2 0.42 0.08 0.77 1.0
Ge Ge10 2 0.17 0.75 0.67 1.0
Ge Ge11 2 0.17 0.75 0.87 1.0
Ge Ge12 2 0.25 0.29 0.67 1.0
Ge Ge13 2 0.25 0.29 0.87 1.0
Ge Ge14 2 0.27 0.9 0.77 1.0
Ge Ge15 2 0.35 0.14 0.77 1.0
Ge Ge16 2 0.4 0.89 0.77 1.0
Ge Ge17 2 0.48 0.07 0.77 1.0
|
Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge 7.83 14.93 7.93 90 90 90
|
Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge
|
7.8 14.9 7.9
90 90 90
Ce
0.80 0.70 0.30
Ce
0.89 0.77 0.67
Ce
0.03 0.17 0.63
Ce
0.95 0.23 0.26
Ce
0.03 0.23 0.63
Ce
0.95 0.17 0.26
Ce
0.80 0.77 0.30
Ce
0.89 0.70 0.67
Ce
0.73 0.95 0.43
Ce
0.65 0.52 0.45
Ce
0.10 0.42 0.49
Ce
0.19 0.98 0.47
Ce
0.10 0.98 0.49
Ce
0.19 0.42 0.47
Ce
0.73 0.52 0.43
Ce
0.65 0.95 0.45
Ce
0.25 0.73 0.92
Ce
0.34 0.73 0.04
Ce
0.58 0.20 0.00
Ce
0.50 0.20 0.89
Ge
0.66 0.10 0.67
Ge
0.75 0.30 0.21
Ge
0.17 0.63 0.25
Ge
0.09 0.83 0.71
Ge
0.17 0.83 0.25
Ge
0.09 0.63 0.71
Ge
0.66 0.30 0.67
Ge
0.75 0.10 0.21
Ge
0.27 0.73 0.10
Ge
0.18 0.73 0.86
Ge
0.57 0.20 0.82
Ge
0.65 0.20 0.07
Ge
0.32 0.73 0.85
Ge
0.40 0.73 0.04
Ge
0.52 0.20 0.07
Ge
0.43 0.20 0.89
|
orthorhombic
|
Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ce Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge Ge 0 6 o o o 1 7 o o o 1 23 + o o 2 4 o o o 3 5 o o o 3 21 o o o 5 27 o o o 7 25 + o o 8 15 o o o 9 14 o o o 10 13 o o o 11 12 o o o 16 29 o o o 16 32 o o o 17 33 o o o 17 28 o o o 18 34 o o o 18 31 o o o 19 35 o o o 19 30 o o o 20 30 o o o 21 31 o o o 22 28 o o o 23 29 o o o 24 28 o o o 25 29 o o o 26 30 o o o 27 31 o o o
|
Ce
Ce 1 3.2
Ce 1 10.3 2 98
Ce 1 7.1 3 49 2 108
Ce 3 0.9 4 83 1 -1
Ce 4 0.9 3 83 5 -180
Ce 1 1.0 2 71 4 -170
Ce 2 1.0 1 71 7 180
Ce 7 2.9 2 73 1 164
Ce 1 3.2 8 74 7 -152
Ce 5 3.1 3 156 10 47
Ce 9 4.3 7 108 1 -62
Ce 12 0.7 9 170 7 75
Ce 11 0.7 5 105 10 16
Ce 10 0.6 1 63 8 -82
Ce 9 0.6 7 106 12 12
Ce 12 5.2 13 86 8 -10
Ce 1 4.2 7 84 10 75
Ce 4 3.6 6 83 14 -51
Ce 3 4.2 5 84 14 75
Ge 20 2.6 6 31 4 -179
Ge 4 1.9 6 123 19 21
Ge 18 2.6 14 22 11 17
Ge 17 2.6 13 17 12 -153
Ge 18 2.6 12 18 23 44
Ge 17 2.6 24 71 11 -11
Ge 20 2.6 21 70 22 -20
Ge 6 1.9 4 123 19 -21
Ge 18 0.7 23 36 25 -18
Ge 17 0.7 26 37 24 20
Ge 20 0.8 21 36 27 -15
Ge 19 0.8 22 35 28 -10
Ge 17 0.8 30 94 26 74
Ge 18 0.5 29 139 23 -76
Ge 19 0.7 32 85 22 -82
Ge 20 0.5 31 135 27 77
| null |
Tqk2mkUkmpPN6ylpMKjLOi9T-0QU
|
P1
Nb (1a) [Nb]12[Nb]3[Nb]451[Nb@@]12[Nb]2674[Nb@@]43[Nb]352[Nb@@]16[Nb@]743
Nb (1a) [Nb]12[Nb]3[Nb]4[Nb@@]56[Nb]7[Nb@]81[Nb]192[Pb@@]23[Nb]3581[Pb@@]79[Nb]4623
Nb (1a) [Nb]12[Pb]3[Pb@@]45[Nb]673[Nb]382[Nb]29%10[Pb]1[Pb@]12[Nb]4639[Nb]78%10[Nb]51
Pb (1a) [Pb]12[Nb]3[Nb]452[Nb]1[Nb@@]12[Nb]674[Nb@@]3([Pb@]516)[Pb]27
|
Nb3Pb
|
data_Nb3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08
_cell_length_b 5.02
_cell_length_c 5.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Pb
_chemical_formula_sum 'Nb3 Pb1'
_cell_volume 82.05
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.54 0.0 0.31 1.0
Nb Nb1 1 0.0 0.0 0.67 1.0
Nb Nb2 1 0.0 0.51 0.43 1.0
Pb Pb3 1 0.54 0.51 0.77 1.0
|
data_Nb3Pb
_symmetry_space_group_name_H-M Pm
_cell_length_a 3.08
_cell_length_b 5.02
_cell_length_c 5.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 6
_chemical_formula_structural Nb3Pb
_chemical_formula_sum 'Nb3 Pb1'
_cell_volume 82.05
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.0 0.0 0.67 1.0
Nb Nb1 1 0.0 0.5 0.43 1.0
Nb Nb2 1 0.54 0.0 0.31 1.0
Pb Pb3 1 0.54 0.5 0.77 1.0
|
Nb Nb Nb Pb 3.08 5.02 5.32 90 90 90
|
Nb Nb Nb Pb
|
3.1 5.0 5.3
90 90 90
Nb
0.54 0.00 0.31
Nb
0.00 0.00 0.67
Nb
0.00 0.51 0.43
Pb
0.54 0.51 0.77
|
orthorhombic
|
Nb Nb Nb Pb 0 2 o - o 0 2 o o o 0 2 + - o 0 2 + o o 0 1 o o o 0 1 + o o 0 0 + o o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 1 + o o 1 2 o - o 1 2 o o o 2 3 - o o 2 3 o o o 2 2 + o o
|
Nb
Nb 1 2.5
Nb 2 2.9 1 70
Pb 3 2.5 2 71 1 -90
| null |
mJfvRwermR51ImF2iq2nHxXnfz8E
|
P1
Os (1a) [Os]#[Os]
Os (1a) [Os]#[Os]
Ag (1a) [Os][Ag]1[Zn][Os]1
Zn (1a) [Os][Zn]1[Ag][Os]1
|
AgOs2Zn
|
data_ZnAgOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 2.73
_cell_angle_alpha 103.37
_cell_angle_beta 103.37
_cell_angle_gamma 121.63
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgOs2
_chemical_formula_sum 'Zn1 Ag1 Os2'
_cell_volume 61.12
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn3 1 0.0 0.0 0.0 1.0
Ag Ag0 1 0.67 0.0 0.0 1.0
Os Os1 1 0.68 0.61 0.2 1.0
Os Os2 1 0.68 0.39 0.2 1.0
|
data_ZnAgOs2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.73
_cell_length_b 4.7
_cell_length_c 5.47
_cell_angle_alpha 114.77
_cell_angle_beta 103.37
_cell_angle_gamma 92.46
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnAgOs2
_chemical_formula_sum 'Zn1 Ag1 Os2'
_cell_volume 61.12
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.0 0.0 0.0 1.0
Ag Ag1 1 0.0 0.0 0.67 1.0
Os Os2 1 0.59 0.39 0.07 1.0
Os Os3 1 0.82 0.61 0.3 1.0
|
Zn Ag Os Os 5.47 5.47 2.73 103 103 121
|
Zn Ag Os Os
|
5.5 5.5 2.7
103 103 121
Zn
0.00 0.00 0.00
Ag
0.67 0.00 0.00
Os
0.68 0.61 0.20
Os
0.68 0.39 0.20
|
monoclinic
|
Zn Ag Os Os 0 2 - - - 0 2 - - o 0 1 - o o 1 3 o o o 2 3 o o o
|
Zn
Ag 1 3.7
Os 2 3.2 1 56
Os 3 1.2 2 9 1 75
| null |
UK8BM8K-kNNn_2MGvf7bxKWuyaZA
|
P1
In (1a) [In][In]1[Mg][Sc]1
Sc (1a) [Mg]1[In][Sc]1=[In]
Mg (1a) [Mg]1[Sc][In]1
In (1a) [Sc][In]=[In]
|
In2MgSc
|
data_MgScIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45
_cell_length_b 5.45
_cell_length_c 5.68
_cell_angle_alpha 100.4
_cell_angle_beta 100.4
_cell_angle_gamma 35.21
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScIn2
_chemical_formula_sum 'Mg1 Sc1 In2'
_cell_volume 95.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg2 1 0.0 0.0 0.0 1.0
Sc Sc3 1 0.66 0.0 0.79 1.0
In In0 1 0.53 0.0 0.4 1.0
In In1 1 0.79 0.0 0.18 1.0
|
data_MgScIn2
_symmetry_space_group_name_H-M P1
_cell_length_a 3.3
_cell_length_b 5.45
_cell_length_c 5.68
_cell_angle_alpha 100.4
_cell_angle_beta 90.0
_cell_angle_gamma 107.61
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScIn2
_chemical_formula_sum 'Mg1 Sc1 In2'
_cell_volume 95.61
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.0 0.0 0.0 1.0
Sc Sc1 1 0.0 0.34 0.21 1.0
In In2 1 0.0 0.21 0.82 1.0
In In3 1 0.0 0.47 0.6 1.0
|
Mg Sc In In 5.45 5.45 5.68 100 100 35
|
Mg Sc In In
|
5.5 5.5 5.7
100 100 35
Mg
0.00 0.00 0.00
Sc
0.66 0.00 0.79
In
0.53 0.00 0.40
In
0.79 0.00 0.18
|
monoclinic
|
Mg Sc In In 0 3 - o o 0 1 - o - 1 2 o o o 1 3 o o + 2 3 o o o
|
Mg
Sc 1 5.2
In 2 2.2 1 24
In 3 2.1 2 119 1 180
| null |
5MnHJMcl8DYHbuJ79JinvsTOs8Ys
|
R3m
Au (1a) [Cd][Au]12([Cd])([Cd])[Cd]3[Cr][Cd]2[Cr][Cd]1[Cr]3.[Cd].[Cd]
Cr (1a) [Cr].[Cd]
Cd (1a) [Cr].[Cd]
Cd (1a) [Cr][Cd]12([Cr])([Cr])[Au]3[Cd][Au]2[Cd][Au]1[Cd]3.[Cr].[Au]
|
AuCd2Cr
|
data_CrCd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 4.75
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrCd2Au
_chemical_formula_sum 'Cr1 Cd2 Au1'
_cell_volume 75.58
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr3 1 0.0 0.0 0.0 1.0
Cd Cd1 1 0.03 0.03 0.03 1.0
Cd Cd2 1 0.68 0.68 0.68 1.0
Au Au0 1 0.36 0.36 0.36 1.0
|
data_CrCd2Au
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 11.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural CrCd2Au
_chemical_formula_sum 'Cr3 Cd6 Au3'
_cell_volume 226.74
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 3 0.0 0.0 0.0 1.0
Cd Cd1 3 0.0 0.0 0.32 1.0
Cd Cd2 3 0.0 0.0 0.97 1.0
Au Au3 3 0.0 0.0 0.64 1.0
|
Cr Cd Cd Au 4.75 4.75 4.75 60 60 60
|
Cr Cd Cd Au
|
4.7 4.7 4.7
59 59 59
Cr
0.00 0.00 0.00
Cd
0.03 0.03 0.03
Cd
0.68 0.68 0.68
Au
0.36 0.36 0.36
|
cubic
|
Cr Cd Cd Au 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o + 2 3 o + o 2 3 + o o
|
Cr
Cd 1 0.3
Cd 2 7.6 1 180
Au 3 3.7 2 0 1 -90
| null |
2mcFT6Tzewm5CclvWHIleiPXYC9z
|
R3m
Be (1a) [Be]=[Ni]
Ni (1a) [Be]=[Ni]
Hg (1a) [Ni][Be][Hg]([Be][Ni])([Be][Ni])[Ni]
|
BeHgNi
|
data_BeNiHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92
_cell_length_b 3.92
_cell_length_c 3.92
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeNiHg
_chemical_formula_sum 'Be1 Ni1 Hg1'
_cell_volume 42.76
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.0 0.0 0.0 1.0
Ni Ni2 1 0.16 0.16 0.16 1.0
Hg Hg1 1 0.39 0.39 0.39 1.0
|
data_BeNiHg
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.92
_cell_length_b 3.92
_cell_length_c 9.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural BeNiHg
_chemical_formula_sum 'Be3 Ni3 Hg3'
_cell_volume 128.27
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 3 0.0 0.0 0.0 1.0
Ni Ni1 3 0.0 0.0 0.84 1.0
Hg Hg2 3 0.0 0.0 0.61 1.0
|
Be Ni Hg 3.92 3.92 3.92 60 60 60
|
Be Ni Hg
|
3.9 3.9 3.9
59 59 59
Be
0.00 0.00 0.00
Ni
0.16 0.16 0.16
Hg
0.39 0.39 0.39
|
cubic
|
Be Ni Hg 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o
|
Be
Ni 1 1.5
Hg 2 2.2 1 180
|
BeNiHg is half-Heusler structured and crystallizes in the trigonal R3m space group. Be(1) is bonded in a distorted single-bond geometry to one Ni(1) and three equivalent Hg(1) atoms. The Be(1)-Ni(1) bond length is 1.57 Å. All Be(1)-Hg(1) bond lengths are 2.33 Å. Ni(1) is bonded in a distorted single-bond geometry to one Be(1) and four equivalent Hg(1) atoms. There is one shorter (2.16 Å) and three longer (2.50 Å) Ni(1)-Hg(1) bond lengths. Hg(1) is bonded in a 7-coordinate geometry to three equivalent Be(1) and four equivalent Ni(1) atoms.
|
hXErBDwwMiLdBf5BbgCfg6Cllks9
|
Cm
Hf (1a) [Be]1B2[Hf]1[B]2
Be (1a) [Be]1B2[Hf]1[B]2
B (2b) [Be]1B2[Hf]1[B]2
|
B2BeHf
|
data_HfBeB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.5
_cell_length_b 3.5
_cell_length_c 3.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfBeB2
_chemical_formula_sum 'Hf1 Be1 B2'
_cell_volume 41.03
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf3 1 0.75 0.75 0.0 1.0
Be Be2 1 0.0 0.0 0.0 1.0
B B0 1 0.75 0.0 0.67 1.0
B B1 1 0.0 0.75 0.67 1.0
|
data_HfBeB2
_symmetry_space_group_name_H-M Cm
_cell_length_a 4.96
_cell_length_b 4.96
_cell_length_c 3.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural HfBeB2
_chemical_formula_sum 'Hf2 Be2 B4'
_cell_volume 82.06
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 2 0.25 0.5 0.0 1.0
Be Be1 2 0.0 0.0 0.0 1.0
B B2 4 0.38 0.38 0.67 1.0
|
Hf Be B B 3.5 3.5 3.34 90 90 90
|
Hf Be B B
|
3.5 3.5 3.3
90 90 90
Hf
0.75 0.75 0.00
Be
0.00 0.00 0.00
B
0.75 0.00 0.67
B
0.00 0.75 0.67
|
tetragonal
|
Hf Be B B 0 2 o + - 0 3 + o - 0 1 + + o 1 2 - o - 1 3 o - - 2 3 + - o
|
Hf
Be 1 3.7
B 1 3.4 2 57
B 1 3.4 2 57 3 -79
| null |
UbQdrnpKSgAWlQ-D5D2j_YWhwCnY
|
R3m
Tl (1a) [Li][Nb]1[Co][Nb]([Li])[Co][Nb]([Co]1)([Li])[Tl]([Co])[Li]
Nb (1a) [Li][Tl]1[Co]2[Tl]([Nb]32([Co]1[Tl]3[Li])([Li])[Co])[Li]
Li (1a) [Li][Tl]1[Nb]2[Co]3[Tl][Nb]4[Tl][Co]2[Nb]1[Co]([Nb]3)[Tl]4
Co (1a) [Li][Tl]1[Nb][Tl]([Li])[Nb]2[Tl]([Nb]1[Co]2[Tl])[Li]
|
CoLiNbTl
|
data_LiNbTlCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53
_cell_length_b 4.53
_cell_length_c 4.53
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNbTlCo
_chemical_formula_sum 'Li1 Nb1 Tl1 Co1'
_cell_volume 65.52
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li1 1 0.0 0.0 0.0 1.0
Nb Nb2 1 0.2 0.2 0.2 1.0
Tl Tl3 1 0.8 0.8 0.8 1.0
Co Co0 1 0.6 0.6 0.6 1.0
|
data_LiNbTlCo
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.53
_cell_length_b 4.53
_cell_length_c 11.08
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural LiNbTlCo
_chemical_formula_sum 'Li3 Nb3 Tl3 Co3'
_cell_volume 196.57
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 3 0.0 0.0 0.0 1.0
Nb Nb1 3 0.0 0.0 0.8 1.0
Tl Tl2 3 0.0 0.0 0.2 1.0
Co Co3 3 0.0 0.0 0.4 1.0
|
Li Nb Tl Co 4.53 4.53 4.53 60 60 60
|
Li Nb Tl Co
|
4.5 4.5 4.5
59 59 59
Li
0.00 0.00 0.00
Nb
0.20 0.20 0.20
Tl
0.80 0.80 0.80
Co
0.60 0.60 0.60
|
cubic
|
Li Nb Tl Co 0 2 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 2 3 o + o 2 3 + o o 2 3 o o +
|
Li
Nb 1 2.2
Tl 2 6.7 1 180
Co 3 2.2 2 0 1 -90
|
LiNbCoTl crystallizes in the trigonal R3m space group. Li(1) is bonded in a 11-coordinate geometry to four equivalent Nb(1), three equivalent Co(1), and four equivalent Tl(1) atoms. There is one shorter (2.21 Å) and three longer (3.00 Å) Li(1)-Nb(1) bond lengths. All Li(1)-Co(1) bond lengths are 2.72 Å. There is one shorter (2.22 Å) and three longer (3.00 Å) Li(1)-Tl(1) bond lengths. Nb(1) is bonded in a distorted single-bond geometry to four equivalent Li(1) and three equivalent Co(1) atoms. All Nb(1)-Co(1) bond lengths are 2.72 Å. Co(1) is bonded in a 10-coordinate geometry to three equivalent Li(1), three equivalent Nb(1), and four equivalent Tl(1) atoms. There is one shorter (2.21 Å) and three longer (3.00 Å) Co(1)-Tl(1) bond lengths. Tl(1) is bonded in a distorted linear geometry to four equivalent Li(1) and four equivalent Co(1) atoms.
|
C_2_F2L1SlgLOGCqjuxBywTsZS8u
|
Cm
K (1a) [K][K]
K (1a) [K][K]
Ba (1a) [K][K].[K][K].[K][K].[P].[P].[Ba]
P (1a) [P][Ba][K].[K][Ba][K].[K].[K].[K]
|
BaK2P
|
data_K2BaP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82
_cell_length_b 4.82
_cell_length_c 6.99
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2BaP
_chemical_formula_sum 'K2 Ba1 P1'
_cell_volume 162.3
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K1 1 0.41 0.41 0.58 1.0
K K2 1 0.41 0.41 0.41 1.0
Ba Ba0 1 0.0 0.0 0.49 1.0
P P3 1 0.0 0.0 0.0 1.0
|
data_K2BaP
_symmetry_space_group_name_H-M Amm2
_cell_length_a 6.99
_cell_length_b 6.81
_cell_length_c 6.81
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 38
_chemical_formula_structural K2BaP
_chemical_formula_sum 'K4 Ba2 P2'
_cell_volume 324.61
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 4 0.09 0.0 0.41 1.0
Ba Ba1 2 0.0 0.0 0.0 1.0
P P2 2 0.5 0.0 0.0 1.0
|
K K Ba P 4.82 4.82 6.99 90 90 90
|
K K Ba P
|
4.8 4.8 7.0
90 90 90
K
0.41 0.41 0.58
K
0.41 0.41 0.41
Ba
0.00 0.00 0.49
P
0.00 0.00 0.00
|
tetragonal
|
K K Ba P 0 1 o o o 0 2 + o o 0 2 o + o 0 2 o o o 0 3 + o + 0 3 o + + 0 3 o o + 1 2 + o o 1 2 o + o 1 2 o o o 1 3 + o o 1 3 o + o 1 3 o o o 2 3 o o o 2 3 o o +
|
K
K 1 1.2
Ba 2 2.9 1 79
P 3 3.4 2 79 1 180
| null |
XSDQb7wQWcj-lpSKgNBGlagvHNaj
|
R3m
Rh (1a) [Nb]1[Tc]2[Nb]3[Tc]4[Nb]5[Tc]1[Zr]1[Rh]6735[Zr]2[Tc]16[Zr]47
Nb (1a) [Tc]1[Zr]2[Rh]3[Nb]4567[Zr]81[Tc]5[Zr]([Rh]24)[Rh]7[Zr]3[Tc]68
Zr (1a) [Zr]#[Tc]
Tc (1a) [Zr]#[Tc]
|
NbRhTcZr
|
data_ZrNbTcRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58
_cell_length_b 4.58
_cell_length_c 4.58
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrNbTcRh
_chemical_formula_sum 'Zr1 Nb1 Tc1 Rh1'
_cell_volume 68.11
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr3 1 0.0 0.0 0.0 1.0
Nb Nb0 1 0.24 0.24 0.24 1.0
Tc Tc2 1 0.86 0.86 0.86 1.0
Rh Rh1 1 0.62 0.62 0.62 1.0
|
data_ZrNbTcRh
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.58
_cell_length_b 4.58
_cell_length_c 11.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural ZrNbTcRh
_chemical_formula_sum 'Zr3 Nb3 Tc3 Rh3'
_cell_volume 204.34
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 3 0.0 0.0 0.0 1.0
Nb Nb1 3 0.0 0.0 0.76 1.0
Tc Tc2 3 0.0 0.0 0.14 1.0
Rh Rh3 3 0.0 0.0 0.38 1.0
|
Zr Nb Tc Rh 4.58 4.58 4.58 60 60 60
|
Zr Nb Tc Rh
|
4.6 4.6 4.6
59 59 59
Zr
0.00 0.00 0.00
Nb
0.24 0.24 0.24
Tc
0.86 0.86 0.86
Rh
0.62 0.62 0.62
|
cubic
|
Zr Nb Tc Rh 0 2 - - - 0 1 o o o 0 1 o o - 0 1 - o o 0 1 o - o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 - - o 1 2 - o - 1 2 o - - 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o + o 2 3 + o o 2 3 o o + 2 3 o o o
|
Zr
Nb 1 2.7
Tc 2 7.0 1 180
Rh 3 2.7 2 0 1 -90
|
ZrNbTcRh crystallizes in the trigonal R3m space group. Zr(1) is bonded in a single-bond geometry to four equivalent Nb(1), one Tc(1), and three equivalent Rh(1) atoms. There is one shorter (2.71 Å) and three longer (2.84 Å) Zr(1)-Nb(1) bond lengths. The Zr(1)-Tc(1) bond length is 1.55 Å. All Zr(1)-Rh(1) bond lengths are 2.70 Å. Nb(1) is bonded in a 10-coordinate geometry to four equivalent Zr(1), three equivalent Tc(1), and three equivalent Rh(1) atoms. All Nb(1)-Tc(1) bond lengths are 2.70 Å. All Nb(1)-Rh(1) bond lengths are 2.70 Å. Tc(1) is bonded in a single-bond geometry to one Zr(1), three equivalent Nb(1), and four equivalent Rh(1) atoms. There is one shorter (2.71 Å) and three longer (2.84 Å) Tc(1)-Rh(1) bond lengths. Rh(1) is bonded in a 10-coordinate geometry to three equivalent Zr(1), three equivalent Nb(1), and four equivalent Tc(1) atoms.
|
7BcynYCapIeMOQqWYQe6cHcueFhR
|
R3m
Ag (1a) [Au][Ag][Au]12[Ag]([Ag]2([Ag]1[Au])([K])([K])[K])[Au]
K (1a) [K][Ag@]12[Au@]34[Ag]5[Ag@]63[Au@]32[Ag@@]2([Au@]71[Ag@@]45[Ag]27)[Ag]63
Ag (1a) [K][Ag]123([Ag][Au]1)[Au]([Ag]2([K])([K])[Au])[Ag@@]3([K])[Au]
Au (1a) [K][Ag][Ag]([Au]1[Ag][Ag]1([Ag])[Ag])([Ag][K])[Ag][K]
|
Ag2AuK
|
data_KAg2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04
_cell_length_b 5.04
_cell_length_c 5.04
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KAg2Au
_chemical_formula_sum 'K1 Ag2 Au1'
_cell_volume 90.38
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K3 1 0.0 0.0 0.0 1.0
Ag Ag0 1 0.78 0.78 0.78 1.0
Ag Ag1 1 0.34 0.34 0.34 1.0
Au Au2 1 0.56 0.56 0.56 1.0
|
data_KAg2Au
_symmetry_space_group_name_H-M R3m
_cell_length_a 5.04
_cell_length_b 5.04
_cell_length_c 12.34
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural KAg2Au
_chemical_formula_sum 'K3 Ag6 Au3'
_cell_volume 271.14
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 3 0.0 0.0 0.0 1.0
Ag Ag1 3 0.0 0.0 0.22 1.0
Ag Ag2 3 0.0 0.0 0.66 1.0
Au Au3 3 0.0 0.0 0.44 1.0
|
K Ag Ag Au 5.04 5.04 5.04 60 60 60
|
K Ag Ag Au
|
5.0 5.0 5.0
59 59 59
K
0.00 0.00 0.00
Ag
0.78 0.78 0.78
Ag
0.34 0.34 0.34
Au
0.56 0.56 0.56
|
cubic
|
K Ag Ag Au 0 1 - - - 0 1 - - o 0 1 o - - 0 1 - o - 0 3 - - o 0 3 - o - 0 3 o - - 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 3 o o + 1 3 + o o 1 3 o + o 1 2 o o + 1 2 o + o 1 2 + o o 2 3 o - o 2 3 - o o 2 3 o o - 2 3 o o o
|
K
Ag 1 9.6
Ag 1 4.2 2 0
Au 2 2.7 3 0 1 -90
|
KAuAg2 is Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded in a 10-coordinate geometry to three equivalent Au(1), three equivalent Ag(2), and four equivalent Ag(1) atoms. All K(1)-Au(1) bond lengths are 3.18 Å. All K(1)-Ag(2) bond lengths are 2.91 Å. There is one shorter (2.70 Å) and three longer (3.23 Å) K(1)-Ag(1) bond lengths. Au(1) is bonded in a 11-coordinate geometry to three equivalent K(1), four equivalent Ag(1), and four equivalent Ag(2) atoms. There is one shorter (2.70 Å) and three longer (3.23 Å) Au(1)-Ag(1) bond lengths. There is one shorter (2.70 Å) and three longer (3.23 Å) Au(1)-Ag(2) bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 2-coordinate geometry to four equivalent K(1) and four equivalent Au(1) atoms. In the second Ag site, Ag(2) is bonded in a 4-coordinate geometry to three equivalent K(1) and four equivalent Au(1) atoms.
|
OAoTqD_eqto9K0K1iGbkNHRem94i
|
R3m
Rh (1a) [Sr]1[Re]2[Tc]3[Rh]4561[Tc]2[Re]([Sr]4)[Tc]6[Re]3[Sr]5.[Re]
Tc (1a) [Sr]1[Rh][Tc]234([Re]1)[Rh][Sr][Re]3[Rh]4[Sr][Re]2.[Sr]
Sr (1a) [Sr]=[Re]
Re (1a) [Sr]=[Re]
|
ReRhSrTc
|
data_SrReTcRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64
_cell_length_b 4.64
_cell_length_c 4.64
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrReTcRh
_chemical_formula_sum 'Sr1 Re1 Tc1 Rh1'
_cell_volume 70.68
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr2 1 0.0 0.0 0.0 1.0
Re Re0 1 0.92 0.92 0.92 1.0
Tc Tc3 1 0.28 0.28 0.28 1.0
Rh Rh1 1 0.64 0.64 0.64 1.0
|
data_SrReTcRh
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.64
_cell_length_b 4.64
_cell_length_c 11.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural SrReTcRh
_chemical_formula_sum 'Sr3 Re3 Tc3 Rh3'
_cell_volume 212.03
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 3 0.0 0.0 0.0 1.0
Re Re1 3 0.0 0.0 0.08 1.0
Tc Tc2 3 0.0 0.0 0.72 1.0
Rh Rh3 3 0.0 0.0 0.36 1.0
|
Sr Re Tc Rh 4.64 4.64 4.64 60 60 60
|
Sr Re Tc Rh
|
4.6 4.6 4.6
59 59 59
Sr
0.00 0.00 0.00
Re
0.92 0.92 0.92
Tc
0.28 0.28 0.28
Rh
0.64 0.64 0.64
|
cubic
|
Sr Re Tc Rh 0 1 - - - 0 2 o o - 0 2 o - o 0 2 - o o 0 3 o - - 0 3 - o - 0 3 - - o 1 2 + + o 1 2 + o + 1 2 o + + 1 3 + o o 1 3 o + o 1 3 o o + 2 3 - o o 2 3 o - o 2 3 o o -
|
Sr
Re 1 10.5
Tc 1 3.2 2 0
Rh 2 3.2 3 0 1 90
|
SrReTcRh crystallizes in the trigonal R3m space group. Sr(1) is bonded in a single-bond geometry to one Re(1), four equivalent Tc(1), and three equivalent Rh(1) atoms. The Sr(1)-Re(1) bond length is 0.88 Å. There are three shorter (2.74 Å) and one longer (3.20 Å) Sr(1)-Tc(1) bond length. All Sr(1)-Rh(1) bond lengths are 2.70 Å. Re(1) is bonded in a single-bond geometry to one Sr(1), three equivalent Tc(1), and four equivalent Rh(1) atoms. All Re(1)-Tc(1) bond lengths are 2.70 Å. There are three shorter (2.74 Å) and one longer (3.20 Å) Re(1)-Rh(1) bond length. Tc(1) is bonded in a 10-coordinate geometry to four equivalent Sr(1), three equivalent Re(1), and three equivalent Rh(1) atoms. All Tc(1)-Rh(1) bond lengths are 2.70 Å. Rh(1) is bonded in a 10-coordinate geometry to three equivalent Sr(1), four equivalent Re(1), and three equivalent Tc(1) atoms.
|
-_u836YSUQiq8YZIe_xnpGg0iha2
|
R3m
K (1a) [K][Tl]1[Tl][Tl]1
S (1a) [Tl]12[Tl]3[Tl]1[S]23
Tl (3b) [K][Tl]
|
KSTl3
|
data_KTl3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13
_cell_length_b 6.13
_cell_length_c 6.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl3S
_chemical_formula_sum 'K1 Tl3 S1'
_cell_volume 230.4
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K4 1 0.07 0.07 0.07 1.0
Tl Tl1 1 0.07 0.0 0.07 1.0
Tl Tl2 1 0.07 0.07 0.0 1.0
Tl Tl3 1 0.0 0.07 0.07 1.0
S S0 1 0.0 0.0 0.0 1.0
|
data_KTl3S
_symmetry_space_group_name_H-M R3m
_cell_length_a 8.67
_cell_length_b 8.67
_cell_length_c 10.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural KTl3S
_chemical_formula_sum 'K3 Tl9 S3'
_cell_volume 691.19
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 3 0.0 0.0 0.07 1.0
Tl Tl1 9 0.02 0.04 0.04 1.0
S S2 3 0.0 0.0 0.0 1.0
|
K Tl Tl Tl S 6.13 6.13 6.13 90 90 90
|
K Tl Tl Tl S
|
6.1 6.1 6.1
90 90 90
K
0.07 0.07 0.07
Tl
0.07 0.00 0.07
Tl
0.07 0.07 0.00
Tl
0.00 0.07 0.07
S
0.00 0.00 0.00
|
cubic
|
K Tl Tl Tl S 0 3 o o o 0 1 o o o 0 2 o o o 1 4 o o o 2 4 o o o 3 4 o o o
|
K
Tl 1 0.4
Tl 1 0.4 2 90
Tl 1 0.4 2 90 3 90
S 2 0.6 3 60 4 71
| null |
BeyxBYPimXT3U8R-jq_9y3O2dqby
|
P1
Pb (1a) [Ca]=[Pb]
Na (1a) [Na].[Na]
Na (1a) [Na].[Na]
Ca (1a) [Na][Ca][Pb]
|
CaNa2Pb
|
data_Na2CaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64
_cell_length_b 5.31
_cell_length_c 6.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CaPb
_chemical_formula_sum 'Na2 Ca1 Pb1'
_cell_volume 128.96
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na1 1 0.82 0.65 0.82 1.0
Na Na2 1 0.82 0.65 0.85 1.0
Ca Ca0 1 0.0 0.0 0.0 1.0
Pb Pb3 1 0.0 0.0 0.33 1.0
|
data_Na2CaPb
_symmetry_space_group_name_H-M P1
_cell_length_a 3.64
_cell_length_b 5.31
_cell_length_c 6.67
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CaPb
_chemical_formula_sum 'Na2 Ca1 Pb1'
_cell_volume 128.96
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.82 0.65 0.82 1.0
Na Na1 1 0.82 0.65 0.85 1.0
Ca Ca2 1 0.0 0.0 0.0 1.0
Pb Pb3 1 0.0 0.0 0.33 1.0
|
Na Na Ca Pb 3.64 5.31 6.67 90 90 90
|
Na Na Ca Pb
|
3.6 5.3 6.7
90 90 90
Na
0.82 0.65 0.82
Na
0.82 0.65 0.85
Ca
0.00 0.00 0.00
Pb
0.00 0.00 0.33
|
orthorhombic
|
Na Na Ca Pb 0 1 o o o 0 2 + + + 1 2 + + + 2 3 o o o
|
Na
Na 1 0.2
Ca 1 7.1 2 140
Pb 3 2.2 1 40 2 0
| null |
sOl7u0egdTvuLDIwPx6VTQVVEsbN
|
R3m
Cu (1a) [Cu]#[Pt]
Pt (1a) [Cu]#[Pt]
Sn (1a) [Cu][Pt]1[Y][Pt]2[Cu][Sn@]34[Y]1[Pt]([Y]23)[Cu]4.[Cu].[Y]
Y (1a) [Pt]1[Cu]2[Sn]3[Y]4561[Sn]2[Cu]([Pt]4)[Sn]6[Cu]3[Pt]5.[Sn].[Pt]
|
CuPtSnY
|
data_YCuSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 4.81
_cell_angle_alpha 60.0
_cell_angle_beta 60.0
_cell_angle_gamma 60.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSnPt
_chemical_formula_sum 'Y1 Cu1 Sn1 Pt1'
_cell_volume 78.65
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y3 1 0.4 0.4 0.4 1.0
Cu Cu0 1 0.0 0.0 0.0 1.0
Sn Sn2 1 0.7 0.7 0.7 1.0
Pt Pt1 1 0.1 0.1 0.1 1.0
|
data_YCuSnPt
_symmetry_space_group_name_H-M R3m
_cell_length_a 4.81
_cell_length_b 4.81
_cell_length_c 11.78
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural YCuSnPt
_chemical_formula_sum 'Y3 Cu3 Sn3 Pt3'
_cell_volume 235.94
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 3 0.0 0.0 0.6 1.0
Cu Cu1 3 0.0 0.0 0.0 1.0
Sn Sn2 3 0.0 0.0 0.3 1.0
Pt Pt3 3 0.0 0.0 0.9 1.0
|
Y Cu Sn Pt 4.81 4.81 4.81 60 60 60
|
Y Cu Sn Pt
|
4.8 4.8 4.8
59 59 59
Y
0.40 0.40 0.40
Cu
0.00 0.00 0.00
Sn
0.70 0.70 0.70
Pt
0.10 0.10 0.10
|
cubic
|
Y Cu Sn Pt 0 3 o o + 0 3 o + o 0 3 + o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 - o o 0 2 o - o 0 2 o o - 1 3 o o o 1 2 o - - 1 2 - o - 1 2 - - o 2 3 o + + 2 3 + o + 2 3 + + o
|
Y
Cu 1 4.7
Sn 1 3.5 2 180
Pt 2 1.2 1 0 3 0
|
YPtCuSn crystallizes in the trigonal R3m space group. Y(1) is bonded in a 11-coordinate geometry to four equivalent Pt(1), three equivalent Cu(1), and four equivalent Sn(1) atoms. There are three shorter (2.80 Å) and one longer (3.53 Å) Y(1)-Pt(1) bond length. All Y(1)-Cu(1) bond lengths are 2.89 Å. There are three shorter (2.80 Å) and one longer (3.53 Å) Y(1)-Sn(1) bond length. Pt(1) is bonded in a single-bond geometry to four equivalent Y(1), one Cu(1), and three equivalent Sn(1) atoms. The Pt(1)-Cu(1) bond length is 1.19 Å. All Pt(1)-Sn(1) bond lengths are 2.89 Å. Cu(1) is bonded in a single-bond geometry to three equivalent Y(1), one Pt(1), and three equivalent Sn(1) atoms. All Cu(1)-Sn(1) bond lengths are 2.80 Å. Sn(1) is bonded in a 10-coordinate geometry to four equivalent Y(1), three equivalent Pt(1), and three equivalent Cu(1) atoms.
|
KatwRLchVUbX4WJ-hGuyVYtyaI36
|
P1
Ga (1a) [Ga].[Ga]
Ga (1a) [Ga].[Ga]
Ta (1a) [V]#[Ta]
V (1a) [V]#[Ta]
|
Ga2TaV
|
data_TaVGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91
_cell_length_b 4.91
_cell_length_c 2.77
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 111.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaVGa2
_chemical_formula_sum 'Ta1 V1 Ga2'
_cell_volume 61.89
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta2 1 0.75 0.0 0.0 1.0
V V3 1 0.0 0.0 0.0 1.0
Ga Ga0 1 0.37 0.03 0.38 1.0
Ga Ga1 1 0.37 0.97 0.38 1.0
|
data_TaVGa2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.77
_cell_length_b 4.91
_cell_length_c 4.91
_cell_angle_alpha 111.99
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaVGa2
_chemical_formula_sum 'Ta1 V1 Ga2'
_cell_volume 61.89
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.0 0.75 0.0 1.0
V V1 1 0.0 0.0 0.0 1.0
Ga Ga2 1 0.38 0.37 0.03 1.0
Ga Ga3 1 0.38 0.37 0.97 1.0
|
Ta V Ga Ga 4.91 4.91 2.77 90 90 111
|
Ta V Ga Ga
|
4.9 4.9 2.8
90 90 111
Ta
0.75 0.00 0.00
V
0.00 0.00 0.00
Ga
0.37 0.03 0.38
Ga
0.37 0.97 0.38
|
orthorhombic
|
Ta V Ga Ga 0 1 + o o 2 3 o - o
|
Ta
V 1 3.7
Ga 2 2.1 1 31
Ga 2 4.5 3 79 1 -108
| null |
JBv7NYICN_PXMIzmYcB5lMhQJbmm
|
R3m
Br (1a) [Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Br]
Au (1a) [Al][Au]([Al])([Al])([Al])([Al])[Al]
Al (3b) [Au][Al][Au]
|
Al3AuBr
|
data_Al3AuBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98
_cell_length_b 4.98
_cell_length_c 4.98
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3AuBr
_chemical_formula_sum 'Al3 Au1 Br1'
_cell_volume 123.36
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al1 1 0.49 0.0 0.49 1.0
Al Al2 1 0.49 0.49 0.0 1.0
Al Al3 1 0.0 0.49 0.49 1.0
Au Au0 1 0.49 0.49 0.49 1.0
Br Br4 1 0.0 0.0 0.0 1.0
|
data_Al3AuBr
_symmetry_space_group_name_H-M R3m
_cell_length_a 7.04
_cell_length_b 7.04
_cell_length_c 8.62
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 160
_chemical_formula_structural Al3AuBr
_chemical_formula_sum 'Al9 Au3 Br3'
_cell_volume 370.09
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+1/3, y+2/3, z+2/3'
8 '-y+1/3, x-y+2/3, z+2/3'
9 '-x+y+1/3, -x+2/3, z+2/3'
10 '-y+1/3, -x+2/3, z+2/3'
11 '-x+y+1/3, y+2/3, z+2/3'
12 'x+1/3, x-y+2/3, z+2/3'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 '-y+2/3, -x+1/3, z+1/3'
17 '-x+y+2/3, y+1/3, z+1/3'
18 'x+2/3, x-y+1/3, z+1/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 9 0.01 0.5 0.99 1.0
Au Au1 3 0.0 0.0 0.49 1.0
Br Br2 3 0.0 0.0 0.0 1.0
|
Al Al Al Au Br 4.98 4.98 4.98 90 90 90
|
Al Al Al Au Br
|
5.0 5.0 5.0
90 90 90
Al
0.49 0.00 0.49
Al
0.49 0.49 0.00
Al
0.00 0.49 0.49
Au
0.49 0.49 0.49
Br
0.00 0.00 0.00
|
cubic
|
Al Al Al Au Br 0 3 o - o 0 3 o o o 0 4 + o + 0 4 + o o 0 4 o o + 0 4 o o o 1 3 o o - 1 3 o o o 1 4 + + o 1 4 + o o 1 4 o + o 1 4 o o o 2 3 - o o 2 3 o o o 2 4 o + + 2 4 o + o 2 4 o o + 2 4 o o o
|
Al
Al 1 3.5
Al 1 3.5 2 60
Au 2 2.4 1 45 3 55
Br 1 3.5 2 60 3 71
| null |
IScbk5h8EIeG71Km33IirMzlMkW0
|
P1
Ge (1a) [Ge]#[Ge]
Ta (1a) [Ge]#[Ta]
Ge (1a) [Ge][Ge]#[Ta]
Hg (1a) [Hg][Hg]1[Ta][Hg]1.[Ge]
|
Ge2HgTa
|
data_TaHgGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11
_cell_length_b 5.11
_cell_length_c 5.37
_cell_angle_alpha 95.35
_cell_angle_beta 95.35
_cell_angle_gamma 33.38
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaHgGe2
_chemical_formula_sum 'Ta1 Hg1 Ge2'
_cell_volume 76.74
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta3 1 0.0 0.0 0.0 1.0
Hg Hg2 1 0.63 0.0 0.67 1.0
Ge Ge0 1 0.18 0.0 0.23 1.0
Ge Ge1 1 0.09 0.0 0.12 1.0
|
data_TaHgGe2
_symmetry_space_group_name_H-M P1
_cell_length_a 2.93
_cell_length_b 5.11
_cell_length_c 5.37
_cell_angle_alpha 95.35
_cell_angle_beta 90.0
_cell_angle_gamma 106.69
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaHgGe2
_chemical_formula_sum 'Ta1 Hg1 Ge2'
_cell_volume 76.74
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.0 0.0 0.0 1.0
Hg Hg1 1 0.0 0.37 0.33 1.0
Ge Ge2 1 0.0 0.82 0.77 1.0
Ge Ge3 1 0.0 0.91 0.88 1.0
|
Ta Hg Ge Ge 5.11 5.11 5.37 95 95 33
|
Ta Hg Ge Ge
|
5.1 5.1 5.4
95 95 33
Ta
0.00 0.00 0.00
Hg
0.63 0.00 0.67
Ge
0.18 0.00 0.23
Ge
0.09 0.00 0.12
|
monoclinic
|
Ta Hg Ge Ge 0 3 o o o 0 1 - o - 1 2 o o o 1 1 + - o 1 3 + o + 2 3 o o o
|
Ta
Hg 1 4.6
Ge 1 1.5 2 6
Ge 3 0.7 1 1 2 180
| null |
E718EPHA4GD59vfE8m02YISA4tpx
|
P1
Ag (1a) [Ag]#[Ag]
Ag (1a) [Ag]#[Ag]
Ag (1a) [Ag][Ag](=[Ag])[Ag]
Ag (1a) [Ag][Ag][Ag]
Zr (1a) [Zr]#[Ag]
Ag (1a) [Zr]#[Ag]
|
Ag5Zr
|
data_ZrAg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92
_cell_length_b 7.89
_cell_length_c 7.89
_cell_angle_alpha 21.44
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAg5
_chemical_formula_sum 'Zr1 Ag5'
_cell_volume 111.93
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr5 1 0.0 0.0 0.8 1.0
Ag Ag0 1 0.46 0.0 0.02 1.0
Ag Ag1 1 0.46 0.0 0.34 1.0
Ag Ag2 1 0.46 0.0 0.1 1.0
Ag Ag3 1 0.0 0.0 0.67 1.0
Ag Ag4 1 0.0 0.0 0.41 1.0
|
data_ZrAg5
_symmetry_space_group_name_H-M P1
_cell_length_a 2.93
_cell_length_b 4.92
_cell_length_c 7.89
_cell_angle_alpha 90.0
_cell_angle_beta 100.72
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAg5
_chemical_formula_sum 'Zr1 Ag5'
_cell_volume 111.93
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.2 0.0 0.2 1.0
Ag Ag1 1 0.33 0.0 0.33 1.0
Ag Ag2 1 0.59 0.0 0.59 1.0
Ag Ag3 1 0.66 0.46 0.66 1.0
Ag Ag4 1 0.9 0.46 0.9 1.0
Ag Ag5 1 0.98 0.46 0.98 1.0
|
Zr Ag Ag Ag Ag Ag 4.92 7.89 7.89 21 90 90
|
Zr Ag Ag Ag Ag Ag
|
4.9 7.9 7.9
21 90 90
Zr
0.00 0.00 0.80
Ag
0.46 0.00 0.02
Ag
0.46 0.00 0.34
Ag
0.46 0.00 0.10
Ag
0.00 0.00 0.67
Ag
0.00 0.00 0.41
|
orthorhombic
|
Zr Ag Ag Ag Ag Ag 0 4 o o o 1 3 o o o 2 3 o o o 2 5 o o o 4 5 o o o
|
Zr
Ag 1 6.6
Ag 2 2.5 1 20
Ag 2 0.6 3 0 1 0
Ag 1 1.0 3 32 4 0
Ag 5 2.1 3 41 1 180
| null |
E6yfaH7B7ZTZif7hiSk8qhiwomRI
|
P1
Fe (1a) [Fe]#[Hg]
Hg (1a) [Ge]#[Hg]
Hg (1a) [Ge]#[Hg]
Ge (1a) [Hg][Ge]#[Hg]
|
FeGeHg2
|
data_FeHg2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22
_cell_length_b 7.22
_cell_length_c 3.9
_cell_angle_alpha 104.75
_cell_angle_beta 104.75
_cell_angle_gamma 22.43
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHg2Ge
_chemical_formula_sum 'Fe1 Hg2 Ge1'
_cell_volume 74.83
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.0 0.0 0.0 1.0
Hg Hg2 1 0.75 0.0 0.1 1.0
Hg Hg3 1 0.4 0.0 0.67 1.0
Ge Ge1 1 0.58 0.0 0.88 1.0
|
data_FeHg2Ge
_symmetry_space_group_name_H-M P1
_cell_length_a 2.81
_cell_length_b 3.9
_cell_length_c 7.22
_cell_angle_alpha 104.75
_cell_angle_beta 101.22
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHg2Ge
_chemical_formula_sum 'Fe1 Hg2 Ge1'
_cell_volume 74.83
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.0 0.0 0.0 1.0
Hg Hg1 1 0.0 0.1 0.75 1.0
Hg Hg2 1 0.0 0.67 0.4 1.0
Ge Ge3 1 0.0 0.88 0.58 1.0
|
Fe Hg Hg Ge 7.22 7.22 3.9 104 104 22
|
Fe Hg Hg Ge
|
7.2 7.2 3.9
104 104 22
Fe
0.00 0.00 0.00
Hg
0.75 0.00 0.10
Hg
0.40 0.00 0.67
Ge
0.58 0.00 0.88
|
monoclinic
|
Fe Hg Hg Ge 0 1 - o o 1 3 o o - 2 3 o o o
|
Fe
Hg 1 5.3
Hg 1 3.4 2 45
Ge 3 1.3 2 71 1 180
| null |
6Q82sdMFUXyXPJlGaXOE3PwRehg9
|
Cm
Pb (1a) [Pb]1[Mo][Mo]1
Mo (2b) [Pb]1[Mo][Mo]1
|
Mo2Pb
|
data_Mo2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75
_cell_length_b 3.75
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo2Pb
_chemical_formula_sum 'Mo2 Pb1'
_cell_volume 60.25
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.0 0.88 0.14 1.0
Mo Mo1 1 0.88 0.0 0.14 1.0
Pb Pb2 1 0.0 0.0 0.0 1.0
|
data_Mo2Pb
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.31
_cell_length_b 5.31
_cell_length_c 4.27
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Mo2Pb
_chemical_formula_sum 'Mo4 Pb2'
_cell_volume 120.5
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 4 0.44 0.44 0.14 1.0
Pb Pb1 2 0.0 0.0 0.0 1.0
|
Mo Mo Pb 3.75 3.75 4.27 90 90 90
|
Mo Mo Pb
|
3.8 3.8 4.3
90 90 90
Mo
0.00 0.88 0.14
Mo
0.88 0.00 0.14
Pb
0.00 0.00 0.00
|
tetragonal
|
Mo Mo Pb 0 1 - + o 0 2 o + o 1 2 + o o
|
Mo
Mo 1 4.7
Pb 1 3.4 2 46
| null |
535GafbEwhLYKtCiTUAypzhgPZXI
|
Cm
Ca (1a) [Ca]=[Ca]
Ca (1a) [Ca][Ca][Pd]
Pd (1a) [Ca][Pd][Zr]
Zr (1a) [Zr]#[Pd]
|
Ca2PdZr
|
data_Ca2ZrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54
_cell_length_b 3.54
_cell_length_c 9.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2ZrPd
_chemical_formula_sum 'Ca2 Zr1 Pd1'
_cell_volume 115.59
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.77 0.77 0.81 1.0
Ca Ca1 1 0.0 0.0 0.91 1.0
Zr Zr3 1 0.0 0.0 0.22 1.0
Pd Pd2 1 0.77 0.77 0.09 1.0
|
data_Ca2ZrPd
_symmetry_space_group_name_H-M Cm
_cell_length_a 5.01
_cell_length_b 5.01
_cell_length_c 9.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 8
_chemical_formula_structural Ca2ZrPd
_chemical_formula_sum 'Ca4 Zr2 Pd2'
_cell_volume 231.18
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 2 0.0 0.0 0.91 1.0
Ca Ca1 2 0.27 0.5 0.81 1.0
Zr Zr2 2 0.0 0.0 0.22 1.0
Pd Pd3 2 0.27 0.5 0.09 1.0
|
Ca Ca Zr Pd 3.54 3.54 9.21 90 90 90
|
Ca Ca Zr Pd
|
3.5 3.5 9.2
90 90 90
Ca
0.77 0.77 0.81
Ca
0.00 0.00 0.91
Zr
0.00 0.00 0.22
Pd
0.77 0.77 0.09
|
tetragonal
|
Ca Ca Zr Pd 0 1 + + o 1 3 - - + 2 3 - - o
|
Ca
Ca 1 4.0
Zr 2 6.4 1 77
Pd 3 4.0 1 72 2 180
| null |
XI738nIpA7JvwPnZFp8Vu-mYmsZp
|
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