Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
21
| CIF
stringlengths 763
2.95k
|
|---|---|---|---|
MPTS-52 | mp-1202676 | Mg2As2O9 | data_[Mg8As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5268]
_cell_length_b [14.5508]
_cell_length_c [9.7144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2As2O9]
_chemical_formula_sum '[Mg8 As8 O36]'
_cell_volume [735.5773]
_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
[
Mg Mg0 4 0.1868 0.1233 0.4169 1.0
Mg Mg1 4 0.3026 0.7434 0.8533 1.0
As As2 4 0.1118 0.1783 0.0539 1.0
As As3 4 0.3890 0.5787 0.1553 1.0
O O4 4 0.0023 0.5085 0.2522 1.0
O O5 4 0.0298 0.2022 0.1877 1.0
O O6 4 0.1439 0.6553 0.6496 1.0
O O7 4 0.1962 0.6437 0.1817 1.0
O O8 4 0.2864 0.0292 0.5983 1.0
O O9 4 0.3019 0.0748 0.1358 1.0
O O10 4 0.3177 0.2391 0.5747 1.0
O O11 4 0.4515 0.6352 0.0294 1.0
O O12 4 0.4964 0.1629 0.9340 1.0
] |
MPTS-52 | mp-680283 | Ce9B3C6Br5 | data_[Ce18B6C12Br10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.7051]
_cell_length_b [31.5022]
_cell_length_c [7.9946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ce9B3C6Br5]
_chemical_formula_sum '[Ce18 B6 C12 Br10]'
_cell_volume [933.1158]
_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
[
Ce Ce0 4 0.0000 0.0524 0.4451 1.0
Ce Ce1 4 0.0000 0.2606 0.6951 1.0
Ce Ce2 4 0.0000 0.3465 0.4184 1.0
Ce Ce3 4 0.0000 0.3803 0.8443 1.0
Ce Ce4 2 0.0000 0.0000 0.0505 1.0
B B5 4 0.0000 0.1717 0.3472 1.0
B B6 2 0.0000 0.5000 0.7130 1.0
C C7 4 0.0000 0.1235 0.3732 1.0
C C8 4 0.0000 0.2065 0.4846 1.0
C C9 4 0.0000 0.4546 0.7810 1.0
Br Br10 4 0.0000 0.0983 0.8293 1.0
Br Br11 4 0.0000 0.2972 0.0842 1.0
Br Br12 2 0.0000 0.5000 0.2770 1.0
] |
MPTS-52 | mp-8901 | Rb2VAgS4 | data_[Rb16V8Ag8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8507]
_cell_length_b [13.7410]
_cell_length_c [23.7311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2VAgS4]
_chemical_formula_sum '[Rb16 V8 Ag8 S32]'
_cell_volume [1907.8425]
_cell_formula_units_Z [8]
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
[
Rb Rb0 16 0.0000 0.0000 0.1792 1.0
V V1 8 0.0000 0.0000 0.0000 1.0
Ag Ag2 8 0.0000 0.0000 0.5000 1.0
S S3 32 0.0472 0.1547 0.3042 1.0
] |
MPTS-52 | mp-680171 | KEu2CuS6 | data_[K16Eu32Cu16S96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.2624]
_cell_length_b [10.8208]
_cell_length_c [42.6383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [KEu2CuS6]
_chemical_formula_sum '[K16 Eu32 Cu16 S96]'
_cell_volume [3812.1231]
_cell_formula_units_Z [16]
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 K0 16 0.0000 0.2490 0.5000 1.0
Eu Eu1 16 0.0000 0.0000 0.0907 1.0
Eu Eu2 16 0.0000 0.0000 0.4068 1.0
Cu Cu3 16 0.0000 0.0000 0.1657 1.0
S S4 32 0.0009 0.1533 0.2049 1.0
S S5 32 0.0052 0.1576 0.6982 1.0
S S6 32 0.0157 0.2485 0.3900 1.0
] |
MPTS-52 | mp-7050 | ZrTlCuSe3 | data_[Zr4Tl4Cu4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8755]
_cell_length_b [14.9128]
_cell_length_c [10.2010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTlCuSe3]
_chemical_formula_sum '[Zr4 Tl4 Cu4 Se12]'
_cell_volume [589.5576]
_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
[
Zr Zr0 4 0.0000 0.0000 0.0000 1.0
Tl Tl1 4 0.0000 0.2479 0.7500 1.0
Cu Cu2 4 0.0000 0.4661 0.2500 1.0
Se Se3 8 0.0000 0.3753 0.0521 1.0
Se Se4 4 0.0000 0.0679 0.2500 1.0
] |
MPTS-52 | mp-1194232 | K4Eu(PSe4)2 | data_[K16Eu4P8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Eu 1.2000 1.8500 1.1985
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.2525]
_cell_length_b [19.2454]
_cell_length_c [10.3477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K4Eu(PSe4)2]
_chemical_formula_sum '[K16 Eu4 P8 Se32]'
_cell_volume [1842.5889]
_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
[
K K0 8 0.0000 0.2404 0.2500 1.0
K K1 8 0.1166 0.4157 0.0000 1.0
Eu Eu2 4 0.0000 0.0000 0.2500 1.0
P P3 8 0.2053 0.1290 0.0000 1.0
Se Se4 16 0.2006 0.5769 0.1743 1.0
Se Se5 8 0.0319 0.8957 0.0000 1.0
Se Se6 8 0.2464 0.7420 0.0000 1.0
] |
MPTS-52 | mp-672196 | La4B2CI5 | data_[La16B8C4I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [23.8307]
_cell_length_b [4.3102]
_cell_length_c [19.1856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La4B2CI5]
_chemical_formula_sum '[La16 B8 C4 I20]'
_cell_volume [1596.3278]
_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
[
La La0 4 0.0047 0.5000 0.5915 1.0
La La1 4 0.0123 0.5000 0.8773 1.0
La La2 4 0.1288 0.0000 0.1035 1.0
La La3 4 0.1554 0.0000 0.6032 1.0
B B4 4 0.0000 0.3153 0.0000 1.0
B B5 4 0.0036 0.0000 0.9529 1.0
C C6 4 0.0355 0.0000 0.5240 1.0
I I7 4 0.0178 0.0000 0.7403 1.0
I I8 4 0.1612 0.5000 0.2559 1.0
I I9 4 0.1625 0.5000 0.4832 1.0
I I10 4 0.1768 0.5000 0.7468 1.0
I I11 4 0.1813 0.5000 0.0236 1.0
] |
MPTS-52 | mp-21679 | Fe7Pb7F34 | data_[Fe14Pb14F68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5452]
_cell_length_b [11.4009]
_cell_length_c [7.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe7Pb7F34]
_chemical_formula_sum '[Fe14 Pb14 F68]'
_cell_volume [1423.0074]
_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
[
Fe Fe0 8 0.1075 0.2448 0.8007 1.0
Fe Fe1 4 0.1639 0.0000 0.5347 1.0
Fe Fe2 2 0.0000 0.5000 0.5000 1.0
Pb Pb3 8 0.1460 0.3098 0.2959 1.0
Pb Pb4 4 0.2406 0.5000 0.8990 1.0
Pb Pb5 2 0.0000 0.0000 0.0000 1.0
F F6 8 0.0070 0.2190 0.1935 1.0
F F7 8 0.0836 0.3652 0.6151 1.0
F F8 8 0.0966 0.1216 0.6155 1.0
F F9 8 0.1245 0.3701 0.9811 1.0
F F10 8 0.1332 0.1242 0.9914 1.0
F F11 8 0.2244 0.2608 0.8056 1.0
F F12 8 0.2324 0.1210 0.4600 1.0
F F13 4 0.0723 0.5000 0.3120 1.0
F F14 4 0.0983 0.0000 0.2977 1.0
F F15 4 0.2476 0.0000 0.7693 1.0
] |
MPTS-52 | mp-554845 | Na2Zn2O3 | data_[Na8Zn8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [6.2636]
_cell_length_b [6.2636]
_cell_length_c [9.5442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Na2Zn2O3]
_chemical_formula_sum '[Na8 Zn8 O12]'
_cell_volume [374.4468]
_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
[
Na Na0 8 0.0338 0.7537 0.8947 1.0
Zn Zn1 8 0.0443 0.7568 0.3648 1.0
O O2 8 0.0144 0.2583 0.6583 1.0
O O3 4 0.1769 0.1769 0.0000 1.0
] |
MPTS-52 | mp-558143 | Pr4S3NCl3 | data_[Pr8S6N2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.4371]
_cell_length_b [9.4371]
_cell_length_c [6.9357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Pr4S3NCl3]
_chemical_formula_sum '[Pr8 S6 N2 Cl6]'
_cell_volume [534.9362]
_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
[
Pr Pr0 6 0.2018 0.4036 0.2524 1.0
Pr Pr1 2 0.3333 0.6667 0.7867 1.0
S S2 6 0.0643 0.5322 0.5307 1.0
N N3 2 0.3333 0.6667 0.1317 1.0
Cl Cl4 6 0.1313 0.2626 0.8615 1.0
] |
MPTS-52 | mp-7046 | RbDyS2 | data_[Rb3Dy3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0818]
_cell_length_b [4.0818]
_cell_length_c [23.0435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbDyS2]
_chemical_formula_sum '[Rb3 Dy3 S6]'
_cell_volume [332.4981]
_cell_formula_units_Z [3]
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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Dy Dy1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2306 1.0
] |
MPTS-52 | mp-17154 | Rb3SbS4 | data_[Rb12Sb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7372]
_cell_length_b [11.3213]
_cell_length_c [10.1367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3SbS4]
_chemical_formula_sum '[Rb12 Sb4 S16]'
_cell_volume [1117.4433]
_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
[
Rb Rb0 8 0.0646 0.0438 0.2948 1.0
Rb Rb1 4 0.1365 0.7500 0.0713 1.0
Sb Sb2 4 0.2205 0.7500 0.5157 1.0
S S3 8 0.1557 0.0770 0.9634 1.0
S S4 4 0.0063 0.7500 0.4045 1.0
S S5 4 0.1819 0.7500 0.7465 1.0
] |
MPTS-52 | mp-555027 | CdGe(BiO3)2 | data_[Cd4Ge4Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.5861]
_cell_length_b [10.3514]
_cell_length_c [5.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CdGe(BiO3)2]
_chemical_formula_sum '[Cd4 Ge4 Bi8 O24]'
_cell_volume [625.5980]
_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
[
Cd Cd0 4 0.0000 0.1139 0.7500 1.0
Ge Ge1 4 0.0000 0.3464 0.2500 1.0
Bi Bi2 8 0.2412 0.3926 0.7851 1.0
O O3 8 0.0785 0.2504 0.4650 1.0
O O4 8 0.1218 0.4442 0.1250 1.0
O O5 8 0.1466 0.0296 0.9865 1.0
] |
MPTS-52 | mp-680578 | Sm4Si3Pd4 | data_[Sm16Si12Pd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Si 1.9000 1.1000 0.5400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.3206]
_cell_length_b [5.6062]
_cell_length_c [7.9274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm4Si3Pd4]
_chemical_formula_sum '[Sm16 Si12 Pd16]'
_cell_volume [896.4569]
_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
[
Sm Sm0 8 0.0679 0.1338 0.6711 1.0
Sm Sm1 8 0.1701 0.3754 0.3969 1.0
Si Si2 8 0.1715 0.1204 0.0509 1.0
Si Si3 4 0.0000 0.3480 0.2500 1.0
Pd Pd4 8 0.0666 0.3688 0.0187 1.0
Pd Pd5 8 0.2240 0.1391 0.8053 1.0
] |
MPTS-52 | mp-16793 | Be3Cd4Si3SeO12 | data_[Be6Cd8Si6Se2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.6113]
_cell_length_b [8.6113]
_cell_length_c [8.6113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Be3Cd4Si3SeO12]
_chemical_formula_sum '[Be6 Cd8 Si6 Se2 O24]'
_cell_volume [638.5725]
_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
[
Be Be0 6 0.0000 0.2500 0.5000 1.0
Cd Cd1 8 0.1763 0.1763 0.1763 1.0
Si Si2 6 0.0000 0.5000 0.2500 1.0
Se Se3 2 0.0000 0.0000 0.0000 1.0
O O4 24 0.0673 0.3551 0.6448 1.0
] |
MPTS-52 | mp-556244 | Xe2NO2F13 | data_[Xe8N4O8F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Xe 2.6000 2.16 0.6200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4886]
_cell_length_b [7.8896]
_cell_length_c [9.0284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.5246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Xe2NO2F13]
_chemical_formula_sum '[Xe8 N4 O8 F52]'
_cell_volume [1170.8309]
_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
[
Xe Xe0 4 0.1026 0.5000 0.7740 1.0
Xe Xe1 4 0.1547 0.0000 0.2852 1.0
N N2 4 0.1968 0.0000 0.7796 1.0
O O3 4 0.1278 0.0000 0.7561 1.0
O O4 4 0.2344 0.5000 0.1961 1.0
F F5 8 0.0580 0.3248 0.6258 1.0
F F6 8 0.1102 0.3254 0.9406 1.0
F F7 8 0.1362 0.2526 0.2900 1.0
F F8 8 0.2095 0.3374 0.7303 1.0
F F9 4 0.0135 0.5000 0.1773 1.0
F F10 4 0.0503 0.0000 0.1544 1.0
F F11 4 0.0692 0.0000 0.4312 1.0
F F12 4 0.1908 0.0000 0.0662 1.0
F F13 4 0.2198 0.0000 0.4931 1.0
] |
MPTS-52 | mp-545788 | Ba3ZnN2O | data_[Ba3Zn1N2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1498]
_cell_length_b [4.1498]
_cell_length_c [9.2928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba3ZnN2O]
_chemical_formula_sum '[Ba3 Zn1 N2 O1]'
_cell_volume [160.0278]
_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 2 0.0000 0.0000 0.2179 1.0
Ba Ba1 1 0.5000 0.5000 0.5000 1.0
Zn Zn2 1 0.5000 0.5000 0.0000 1.0
N N3 2 0.5000 0.5000 0.1995 1.0
O O4 1 0.0000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-669364 | Cs3Re3(SI)4 | data_[Cs24Re24S32I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [16.1911]
_cell_length_b [16.1911]
_cell_length_c [16.1911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3Re3(SI)4]
_chemical_formula_sum '[Cs24 Re24 S32 I32]'
_cell_volume [4244.5389]
_cell_formula_units_Z [8]
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 24 0.0000 0.2500 0.2500 1.0
Re Re1 24 0.0000 0.0000 0.3851 1.0
S S2 32 0.1057 0.1057 0.3943 1.0
I I3 24 0.0000 0.0000 0.2105 1.0
I I4 8 0.2500 0.2500 0.2500 1.0
] |
MPTS-52 | mp-19159 | Ca2PdWO6 | data_[Ca8Pd4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pd 2.2000 1.4000 0.8462
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.1368]
_cell_length_b [8.1368]
_cell_length_c [8.1368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ca2PdWO6]
_chemical_formula_sum '[Ca8 Pd4 W4 O24]'
_cell_volume [538.7113]
_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
[
Ca Ca0 8 0.2500 0.2500 0.2500 1.0
Pd Pd1 4 0.0000 0.0000 0.5000 1.0
W W2 4 0.0000 0.0000 0.0000 1.0
O O3 24 0.0000 0.0000 0.2373 1.0
] |
MPTS-52 | mp-1202378 | H13C2Cl2O8F | data_[H26C4Cl4O16F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5547]
_cell_length_b [8.9250]
_cell_length_c [9.3248]
_cell_angle_alpha [89.7601]
_cell_angle_beta [64.3132]
_cell_angle_gamma [68.8525]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H13C2Cl2O8F]
_chemical_formula_sum '[H26 C4 Cl4 O16 F2]'
_cell_volume [588.5008]
_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
[
H H0 2 0.0033 0.2006 0.1896 1.0
H H1 2 0.0049 0.3008 0.7656 1.0
H H2 2 0.0185 0.4772 0.8065 1.0
H H3 2 0.0222 0.0493 0.7306 1.0
H H4 2 0.1467 0.5166 0.2666 1.0
H H5 2 0.1792 0.0438 0.0708 1.0
H H6 2 0.1917 0.0599 0.7461 1.0
H H7 2 0.2031 0.1193 0.2979 1.0
H H8 2 0.2180 0.1192 0.4635 1.0
H H9 2 0.2368 0.3387 0.3586 1.0
H H10 2 0.3237 0.8382 0.8314 1.0
H H11 2 0.3669 0.4395 0.2949 1.0
H H12 2 0.4435 0.9440 0.7926 1.0
C C13 2 0.2954 0.5470 0.7950 1.0
C C14 2 0.3994 0.3582 0.7810 1.0
Cl Cl15 2 0.4564 0.7282 0.4283 1.0
Cl Cl16 2 0.4651 0.6888 0.1137 1.0
O O17 2 0.0677 0.5759 0.1935 1.0
O O18 2 0.0925 0.0902 0.1873 1.0
O O19 2 0.1064 0.1098 0.6963 1.0
O O20 2 0.1314 0.5944 0.8084 1.0
O O21 2 0.2320 0.4530 0.3485 1.0
O O22 2 0.2692 0.1456 0.3540 1.0
O O23 2 0.3121 0.9528 0.8503 1.0
O O24 2 0.3890 0.6312 0.7864 1.0
F F25 2 0.2700 0.2879 0.8438 1.0
] |
MPTS-52 | mp-568005 | CsYbBr3 | data_[Cs1Yb1Br3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Yb 1.1000 1.7500 1.0840
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7373]
_cell_length_b [5.7373]
_cell_length_c [5.7373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsYbBr3]
_chemical_formula_sum '[Cs1 Yb1 Br3]'
_cell_volume [188.8534]
_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 0.0000 0.0000 0.0000 1.0
Yb Yb1 1 0.5000 0.5000 0.5000 1.0
Br Br2 3 0.0000 0.5000 0.5000 1.0
] |
MPTS-52 | mp-20763 | Na2Gd2Ti3O10 | data_[Na4Gd4Ti6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8316]
_cell_length_b [3.8316]
_cell_length_c [28.6150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Na2Gd2Ti3O10]
_chemical_formula_sum '[Na4 Gd4 Ti6 O20]'
_cell_volume [420.0938]
_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 4 0.0000 0.0000 0.2879 1.0
Gd Gd1 4 0.0000 0.0000 0.4242 1.0
Ti Ti2 4 0.0000 0.0000 0.1460 1.0
Ti Ti3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.0000 0.5000 0.1307 1.0
O O5 4 0.0000 0.0000 0.0676 1.0
O O6 4 0.0000 0.0000 0.2077 1.0
O O7 4 0.0000 0.5000 0.0000 1.0
] |
MPTS-52 | mp-277 | Zr3N4 | data_[Zr12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9046]
_cell_length_b [3.3017]
_cell_length_c [10.9007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zr3N4]
_chemical_formula_sum '[Zr12 N16]'
_cell_volume [356.4737]
_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
[
Zr Zr0 4 0.0697 0.2500 0.8754 1.0
Zr Zr1 4 0.1071 0.2500 0.4066 1.0
Zr Zr2 4 0.2295 0.2500 0.1469 1.0
N N3 4 0.0063 0.2500 0.2255 1.0
N N4 4 0.1028 0.7500 0.5287 1.0
N N5 4 0.1431 0.7500 0.0180 1.0
N N6 4 0.2369 0.7500 0.2854 1.0
] |
MPTS-52 | mp-22188 | DyCuSn | data_[Dy2Cu2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.5423]
_cell_length_b [4.5423]
_cell_length_c [7.2850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [DyCuSn]
_chemical_formula_sum '[Dy2 Cu2 Sn2]'
_cell_volume [130.1689]
_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
[
Dy Dy0 2 0.0000 0.0000 0.4980 1.0
Cu Cu1 2 0.3333 0.6667 0.3163 1.0
Sn Sn2 2 0.3333 0.6667 0.7283 1.0
] |
MPTS-52 | mp-7045 | RbGdS2 | data_[Rb3Gd3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Gd 1.2000 1.8000 1.0750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1338]
_cell_length_b [4.1338]
_cell_length_c [23.0435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbGdS2]
_chemical_formula_sum '[Rb3 Gd3 S6]'
_cell_volume [341.0254]
_cell_formula_units_Z [3]
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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Gd Gd1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2309 1.0
] |
MPTS-52 | mp-1193941 | Mg2V2CuO8 | data_[Mg4V4Cu2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4742]
_cell_length_b [8.2132]
_cell_length_c [6.2509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg2V2CuO8]
_chemical_formula_sum '[Mg4 V4 Cu2 O16]'
_cell_volume [298.8571]
_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 4 0.2296 0.7497 0.6169 1.0
V V1 4 0.2573 0.1261 0.8648 1.0
Cu Cu2 2 0.5000 0.0000 0.5000 1.0
O O3 4 0.0025 0.7302 0.7598 1.0
O O4 4 0.2545 0.0031 0.0811 1.0
O O5 4 0.2743 0.0028 0.6443 1.0
O O6 4 0.4914 0.7373 0.9984 1.0
] |
MPTS-52 | mp-818268 | K2V3P2O13F2 | data_[K4V6P4O26F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2909]
_cell_length_b [8.8821]
_cell_length_c [10.4706]
_cell_angle_alpha [104.7674]
_cell_angle_beta [99.3596]
_cell_angle_gamma [90.9585]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2V3P2O13F2]
_chemical_formula_sum '[K4 V6 P4 O26 F4]'
_cell_volume [645.7356]
_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
[
K K0 2 0.1287 0.4541 0.2071 1.0
K K1 2 0.1954 0.8730 0.2015 1.0
V V2 2 0.0303 0.2291 0.4576 1.0
V V3 2 0.3322 0.3496 0.9294 1.0
V V4 2 0.4467 0.2448 0.4528 1.0
P P5 2 0.2854 0.5398 0.6545 1.0
P P6 2 0.2967 0.0495 0.6498 1.0
O O7 2 0.0409 0.7372 0.3979 1.0
O O8 2 0.1024 0.3362 0.9247 1.0
O O9 2 0.1168 0.9637 0.6565 1.0
O O10 2 0.1176 0.6397 0.6407 1.0
O O11 2 0.2570 0.3995 0.5203 1.0
O O12 2 0.2649 0.1048 0.5158 1.0
O O13 2 0.2882 0.9345 0.9629 1.0
O O14 2 0.3048 0.4870 0.7800 1.0
O O15 2 0.3658 0.1847 0.7700 1.0
O O16 2 0.4071 0.7071 0.4080 1.0
O O17 2 0.4128 0.2442 0.0337 1.0
O O18 2 0.4630 0.9391 0.6389 1.0
O O19 2 0.4703 0.6310 0.6466 1.0
F F20 2 0.2002 0.1927 0.3083 1.0
F F21 2 0.3707 0.5554 0.0593 1.0
] |
MPTS-52 | mp-29117 | Ta3TeI7 | data_[Ta6Te2I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.6876]
_cell_length_b [7.6876]
_cell_length_c [15.0737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ta3TeI7]
_chemical_formula_sum '[Ta6 Te2 I14]'
_cell_volume [771.4925]
_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
[
Ta Ta0 6 0.1307 0.2614 0.7505 1.0
Te Te1 2 0.0000 0.0000 0.3908 1.0
I I2 6 0.0030 0.5015 0.3511 1.0
I I3 6 0.1672 0.3344 0.1263 1.0
I I4 2 0.3333 0.6667 0.6541 1.0
] |
MPTS-52 | mp-555871 | Na2CuSbS3 | data_[Na8Cu4Sb4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8672]
_cell_length_b [17.2454]
_cell_length_c [7.0334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CuSbS3]
_chemical_formula_sum '[Na8 Cu4 Sb4 S12]'
_cell_volume [634.0676]
_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
[
Na Na0 4 0.1538 0.0384 0.3097 1.0
Na Na1 4 0.4353 0.1133 0.8824 1.0
Cu Cu2 4 0.1188 0.2123 0.1004 1.0
Sb Sb3 4 0.2549 0.6739 0.9817 1.0
S S4 4 0.0752 0.6128 0.6266 1.0
S S5 4 0.2904 0.1959 0.4601 1.0
S S6 4 0.3420 0.5569 0.1949 1.0
] |
MPTS-52 | mp-558102 | KLiSi2O5 | data_[K2Li2Si4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0847]
_cell_length_b [4.8745]
_cell_length_c [8.3037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KLiSi2O5]
_chemical_formula_sum '[K2 Li2 Si4 O10]'
_cell_volume [245.8436]
_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
[
K K0 2 0.0294 0.3135 0.6862 1.0
Li Li1 2 0.1296 0.2992 0.0944 1.0
Si Si2 2 0.3699 0.7798 0.9358 1.0
Si Si3 2 0.4409 0.3645 0.3938 1.0
O O4 2 0.1465 0.6526 0.9917 1.0
O O5 2 0.1927 0.3085 0.3286 1.0
O O6 2 0.3700 0.7934 0.7371 1.0
O O7 2 0.4064 0.1022 0.0010 1.0
O O8 2 0.4814 0.6930 0.4403 1.0
] |
MPTS-52 | mp-16771 | MgSe2O5 | data_[Mg4Se8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.9379]
_cell_length_b [10.5420]
_cell_length_c [6.1525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MgSe2O5]
_chemical_formula_sum '[Mg4 Se8 O20]'
_cell_volume [449.9881]
_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
[
Mg Mg0 4 0.0000 0.4387 0.2500 1.0
Se Se1 8 0.1364 0.1544 0.0342 1.0
O O2 8 0.1544 0.4326 0.5495 1.0
O O3 8 0.1941 0.2911 0.1637 1.0
O O4 4 0.0000 0.0667 0.2500 1.0
] |
MPTS-52 | mp-7049 | ZrTlCuS3 | data_[Zr4Tl4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7411]
_cell_length_b [14.3972]
_cell_length_c [9.8259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTlCuS3]
_chemical_formula_sum '[Zr4 Tl4 Cu4 S12]'
_cell_volume [529.2311]
_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
[
Zr Zr0 4 0.0000 0.0000 0.0000 1.0
Tl Tl1 4 0.0000 0.2545 0.7500 1.0
Cu Cu2 4 0.0000 0.4643 0.2500 1.0
S S3 8 0.0000 0.3792 0.0524 1.0
S S4 4 0.0000 0.0625 0.2500 1.0
] |
MPTS-52 | mp-21460 | CeIn2Pd | data_[Ce4In8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6735]
_cell_length_b [10.6387]
_cell_length_c [7.5378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeIn2Pd]
_chemical_formula_sum '[Ce4 In8 Pd4]'
_cell_volume [374.7837]
_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 4 0.0000 0.0795 0.2500 1.0
In In1 8 0.0000 0.3634 0.0499 1.0
Pd Pd2 4 0.0000 0.2047 0.7500 1.0
] |
MPTS-52 | mp-29116 | Ta3SeI7 | data_[Ta6Se2I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [7.6437]
_cell_length_b [7.6437]
_cell_length_c [14.8359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Ta3SeI7]
_chemical_formula_sum '[Ta6 Se2 I14]'
_cell_volume [750.6799]
_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
[
Ta Ta0 6 0.1298 0.2595 0.7502 1.0
Se Se1 2 0.0000 0.0000 0.3776 1.0
I I2 6 0.0041 0.5021 0.3544 1.0
I I3 6 0.1678 0.3356 0.1238 1.0
I I4 2 0.3333 0.6667 0.6540 1.0
] |
MPTS-52 | mp-818283 | FeAs2PbO8 | data_[Fe4As8Pb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9472]
_cell_length_b [8.4695]
_cell_length_c [16.0967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeAs2PbO8]
_chemical_formula_sum '[Fe4 As8 Pb4 O32]'
_cell_volume [652.6676]
_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
[
Fe Fe0 4 0.3074 0.0490 0.6465 1.0
As As1 4 0.0715 0.7326 0.7332 1.0
As As2 4 0.2958 0.6896 0.9812 1.0
Pb Pb3 4 0.2477 0.0276 0.1186 1.0
O O4 4 0.0764 0.5484 0.9272 1.0
O O5 4 0.0866 0.1628 0.8671 1.0
O O6 4 0.1551 0.2479 0.7007 1.0
O O7 4 0.1566 0.6195 0.4818 1.0
O O8 4 0.2378 0.5883 0.2410 1.0
O O9 4 0.3233 0.5841 0.7651 1.0
O O10 4 0.4204 0.6348 0.0858 1.0
O O11 4 0.4407 0.2186 0.5723 1.0
] |
MPTS-52 | mp-7048 | Al2O3 | data_[Al8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9257]
_cell_length_b [2.9409]
_cell_length_c [5.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al8 O12]'
_cell_volume [192.9497]
_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
[
Al Al0 4 0.0901 0.0000 0.7956 1.0
Al Al1 4 0.1578 0.5000 0.3168 1.0
O O2 4 0.0050 0.5000 0.7426 1.0
O O3 4 0.1602 0.0000 0.1090 1.0
O O4 4 0.1736 0.0000 0.5674 1.0
] |
MPTS-52 | mp-29113 | Ce3(Al2Si3)2 | data_[Ce3Al4Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1625]
_cell_length_b [4.1625]
_cell_length_c [17.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ce3(Al2Si3)2]
_chemical_formula_sum '[Ce3 Al4 Si6]'
_cell_volume [265.1584]
_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
[
Ce Ce0 2 0.0000 0.0000 0.1092 1.0
Ce Ce1 1 0.0000 0.0000 0.5000 1.0
Al Al2 2 0.3333 0.6667 0.3596 1.0
Al Al3 2 0.3333 0.6667 0.7474 1.0
Si Si4 2 0.3333 0.6667 0.2153 1.0
Si Si5 2 0.3333 0.6667 0.6025 1.0
Si Si6 2 0.3333 0.6667 0.9979 1.0
] |
MPTS-52 | mp-1069726 | Pd(NCl)2 | data_[Pd1N2Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7801]
_cell_length_b [4.4772]
_cell_length_c [7.3048]
_cell_angle_alpha [90.8688]
_cell_angle_beta [101.4805]
_cell_angle_gamma [94.0659]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pd(NCl)2]
_chemical_formula_sum '[Pd1 N2 Cl2]'
_cell_volume [120.7988]
_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
[
Pd Pd0 1 0.9714 0.0090 0.9758 1.0
N N1 1 0.0738 0.7658 0.1995 1.0
N N2 1 0.9948 0.7461 0.7659 1.0
Cl Cl3 1 0.0690 0.0831 0.3274 1.0
Cl Cl4 1 0.7791 0.3970 0.7414 1.0
] |
MPTS-52 | mp-29111 | Al2Fe3Si4 | data_[Al8Fe12Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6497]
_cell_length_b [12.2153]
_cell_length_c [10.0801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Al2Fe3Si4]
_chemical_formula_sum '[Al8 Fe12 Si16]'
_cell_volume [449.3950]
_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
[
Al Al0 8 0.0000 0.0575 0.1091 1.0
Fe Fe1 8 0.0000 0.1494 0.6252 1.0
Fe Fe2 4 0.0000 0.3523 0.7500 1.0
Si Si3 8 0.0000 0.3194 0.5136 1.0
Si Si4 4 0.0000 0.2600 0.2500 1.0
Si Si5 4 0.0000 0.4549 0.2500 1.0
] |
MPTS-52 | mp-4287 | Sr2SnO4 | data_[Sr8Sn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [5.8772]
_cell_length_b [5.8772]
_cell_length_c [12.5243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [Sr2SnO4]
_chemical_formula_sum '[Sr8 Sn4 O16]'
_cell_volume [432.6140]
_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
[
Sr Sr0 8 0.2353 0.2647 0.8969 1.0
Sn Sn1 4 0.2500 0.2500 0.2500 1.0
O O2 8 0.2061 0.2939 0.4133 1.0
O O3 4 0.0000 0.0000 0.2500 1.0
O O4 4 0.0000 0.5000 0.2192 1.0
] |
MPTS-52 | mp-29110 | Al2(FeSi)3 | data_[Al4Fe6Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.6043]
_cell_length_b [6.3277]
_cell_length_c [7.4612]
_cell_angle_alpha [101.8999]
_cell_angle_beta [106.7777]
_cell_angle_gamma [100.6082]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al2(FeSi)3]
_chemical_formula_sum '[Al4 Fe6 Si6]'
_cell_volume [196.6456]
_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 2 0.0529 0.6453 0.2726 1.0
Al Al1 2 0.4137 0.6751 0.0509 1.0
Fe Fe2 2 0.0398 0.2924 0.4156 1.0
Fe Fe3 2 0.1351 0.3179 0.0567 1.0
Fe Fe4 2 0.3649 0.0282 0.2327 1.0
Si Si5 2 0.1792 0.9763 0.8862 1.0
Si Si6 2 0.2758 0.0425 0.5329 1.0
Si Si7 2 0.4569 0.5870 0.6522 1.0
] |
MPTS-52 | mp-29109 | SiI3 | data_[Si8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.7255]
_cell_length_b [13.2849]
_cell_length_c [8.5030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiI3]
_chemical_formula_sum '[Si8 I24]'
_cell_volume [1663.4096]
_cell_formula_units_Z [8]
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 4 0.1038 0.2500 0.7806 1.0
Si Si1 4 0.1466 0.2500 0.0493 1.0
I I2 8 0.0135 0.0976 0.7300 1.0
I I3 8 0.2370 0.0980 0.1033 1.0
I I4 4 0.0069 0.2500 0.2089 1.0
I I5 4 0.2418 0.2500 0.6179 1.0
] |
MPTS-52 | mp-16779 | Ho2Ni(B2O5)2 | data_[Ho4Ni2B8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5401]
_cell_length_b [7.2713]
_cell_length_c [9.4174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho2Ni(B2O5)2]
_chemical_formula_sum '[Ho4 Ni2 B8 O20]'
_cell_volume [310.8129]
_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
[
Ho Ho0 4 0.0043 0.6012 0.1648 1.0
Ni Ni1 2 0.0000 0.0000 0.0000 1.0
B B2 4 0.4647 0.5960 0.6611 1.0
B B3 4 0.4705 0.2354 0.5850 1.0
O O4 4 0.2222 0.0957 0.8333 1.0
O O5 4 0.2486 0.1088 0.5394 1.0
O O6 4 0.3214 0.0920 0.1429 1.0
O O7 4 0.3281 0.6701 0.7951 1.0
O O8 4 0.3337 0.7071 0.5375 1.0
] |
MPTS-52 | mp-562480 | TlIn5S7 | data_[Tl2In10S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2458]
_cell_length_b [3.9494]
_cell_length_c [17.6943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlIn5S7]
_chemical_formula_sum '[Tl2 In10 S14]'
_cell_volume [631.4200]
_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
[
Tl Tl0 2 0.0263 0.7500 0.7253 1.0
In In1 2 0.1452 0.2500 0.9546 1.0
In In2 2 0.1719 0.7500 0.5323 1.0
In In3 2 0.3193 0.2500 0.1885 1.0
In In4 2 0.4338 0.7500 0.8812 1.0
In In5 2 0.4772 0.7500 0.3981 1.0
S S6 2 0.0360 0.2500 0.5880 1.0
S S7 2 0.0572 0.2500 0.0892 1.0
S S8 2 0.2569 0.2500 0.8294 1.0
S S9 2 0.2632 0.7500 0.2713 1.0
S S10 2 0.3315 0.2500 0.4678 1.0
S S11 2 0.3351 0.7500 0.0058 1.0
S S12 2 0.3855 0.7500 0.6509 1.0
] |
MPTS-52 | mp-757723 | SrH4(SO4)3 | data_[Sr2H8S6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0408]
_cell_length_b [8.5745]
_cell_length_c [10.3904]
_cell_angle_alpha [81.4672]
_cell_angle_beta [83.5280]
_cell_angle_gamma [70.8311]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrH4(SO4)3]
_chemical_formula_sum '[Sr2 H8 S6 O24]'
_cell_volume [501.5420]
_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
[
Sr Sr0 2 0.0022 0.7612 0.4406 1.0
H H1 2 0.0074 0.4775 0.8670 1.0
H H2 2 0.2436 0.0959 0.1313 1.0
H H3 2 0.4410 0.7205 0.6552 1.0
H H4 2 0.4992 0.6523 0.0849 1.0
S S5 2 0.1235 0.7242 0.0648 1.0
S S6 2 0.3381 0.4924 0.6779 1.0
S S7 2 0.3822 0.0450 0.3240 1.0
O O8 2 0.0113 0.2051 0.0472 1.0
O O9 2 0.0435 0.8055 0.1819 1.0
O O10 2 0.1511 0.5342 0.0985 1.0
O O11 2 0.1584 0.4711 0.6036 1.0
O O12 2 0.1805 0.9987 0.3931 1.0
O O13 2 0.2868 0.4563 0.8202 1.0
O O14 2 0.2952 0.6859 0.6452 1.0
O O15 2 0.3436 0.2216 0.3412 1.0
O O16 2 0.3797 0.7141 0.0183 1.0
O O17 2 0.3897 0.0276 0.1757 1.0
O O18 2 0.3908 0.0658 0.6377 1.0
O O19 2 0.4206 0.5950 0.3621 1.0
] |
MPTS-52 | mp-555212 | Ba2InBrO3 | data_[Ba4In2Br2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.3142]
_cell_length_b [4.3142]
_cell_length_c [15.7332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Ba2InBrO3]
_chemical_formula_sum '[Ba4 In2 Br2 O6]'
_cell_volume [292.8270]
_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 2 0.0000 0.5000 0.6598 1.0
Ba Ba1 2 0.0000 0.5000 0.9079 1.0
In In2 2 0.0000 0.5000 0.2065 1.0
Br Br3 2 0.0000 0.5000 0.4243 1.0
O O4 4 0.0000 0.0000 0.2300 1.0
O O5 2 0.0000 0.5000 0.0723 1.0
] |
MPTS-52 | mp-736330 | FeGe4H24C8(S5N)2 | data_[Fe2Ge8H48C16S20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.5814]
_cell_length_b [9.5814]
_cell_length_c [14.6246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [FeGe4H24C8(S5N)2]
_chemical_formula_sum '[Fe2 Ge8 H48 C16 S20 N4]'
_cell_volume [1342.5996]
_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
[
Fe Fe0 2 0.0000 0.5000 0.2500 1.0
Ge Ge1 8 0.0658 0.1783 0.0897 1.0
H H2 8 0.0110 0.6856 0.6734 1.0
H H3 8 0.0466 0.3853 0.8725 1.0
H H4 8 0.0637 0.1656 0.5833 1.0
H H5 8 0.0837 0.0963 0.3815 1.0
H H6 8 0.0952 0.8021 0.5212 1.0
H H7 8 0.1406 0.3277 0.7739 1.0
C C8 8 0.0351 0.8785 0.5604 1.0
C C9 8 0.0806 0.6002 0.6897 1.0
S S10 8 0.1140 0.7508 0.0002 1.0
S S11 8 0.1465 0.6476 0.3285 1.0
S S12 4 0.0000 0.0000 0.1825 1.0
N N13 2 0.0000 0.0000 0.5000 1.0
N N14 2 0.0000 0.5000 0.7500 1.0
] |
MPTS-52 | mp-643586 | CsHS2(O3F)2 | data_[Cs4H4S8O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5436]
_cell_length_b [7.8386]
_cell_length_c [9.5638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsHS2(O3F)2]
_chemical_formula_sum '[Cs4 H4 S8 O24 F8]'
_cell_volume [794.8938]
_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
[
Cs Cs0 4 0.0000 0.1157 0.7500 1.0
H H1 4 0.2500 0.2500 0.5000 1.0
S S2 8 0.1699 0.6542 0.7191 1.0
O O3 8 0.0754 0.2145 0.1498 1.0
O O4 8 0.2181 0.3825 0.1246 1.0
O O5 8 0.2279 0.1628 0.5825 1.0
F F6 8 0.0986 0.4809 0.7029 1.0
] |
MPTS-52 | mp-567474 | Li2CrCl4 | data_[Li4Cr2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4871]
_cell_length_b [10.1544]
_cell_length_c [3.7978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2CrCl4]
_chemical_formula_sum '[Li4 Cr2 Cl8]'
_cell_volume [287.4174]
_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
[
Li Li0 4 0.2500 0.2500 0.5000 1.0
Cr Cr1 2 0.0000 0.0000 0.0000 1.0
Cl Cl2 4 0.0000 0.2368 0.0000 1.0
Cl Cl3 4 0.2418 0.0000 0.4643 1.0
] |
MPTS-52 | mp-1104686 | Cs4Au6S5 | data_[Cs4Au6S5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [10.6358]
_cell_length_b [10.6358]
_cell_length_c [5.5472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Cs4Au6S5]
_chemical_formula_sum '[Cs4 Au6 S5]'
_cell_volume [543.4304]
_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 3 0.0000 0.5913 0.4520 1.0
Cs Cs1 1 0.0000 0.0000 0.1373 1.0
Au Au2 6 0.1694 0.4555 0.9231 1.0
S S3 3 0.0000 0.2513 0.7133 1.0
S S4 2 0.3333 0.6667 0.1301 1.0
] |
MPTS-52 | mp-643460 | SnHg2(SBr)2 | data_[Sn4Hg8S8Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6079]
_cell_length_b [8.2409]
_cell_length_c [12.9034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnHg2(SBr)2]
_chemical_formula_sum '[Sn4 Hg8 S8 Br8]'
_cell_volume [851.1671]
_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
[
Sn Sn0 4 0.1428 0.5848 0.4252 1.0
Hg Hg1 4 0.2453 0.0528 0.6162 1.0
Hg Hg2 4 0.4133 0.1834 0.3761 1.0
S S3 4 0.1527 0.1827 0.7344 1.0
S S4 4 0.3048 0.5866 0.9817 1.0
Br Br5 4 0.0974 0.6740 0.6173 1.0
Br Br6 4 0.4323 0.1011 0.1133 1.0
] |
MPTS-52 | mp-17056 | LiZnPO4 | data_[Li18Zn18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.8758]
_cell_length_b [13.8758]
_cell_length_c [9.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiZnPO4]
_chemical_formula_sum '[Li18 Zn18 P18 O72]'
_cell_volume [1539.0074]
_cell_formula_units_Z [18]
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 9 0.0203 0.2127 0.0858 1.0
Li Li1 9 0.1385 0.6787 0.2494 1.0
Zn Zn2 9 0.0119 0.2072 0.7518 1.0
Zn Zn3 9 0.1406 0.6864 0.9169 1.0
P P4 9 0.0133 0.2096 0.4182 1.0
P P5 9 0.1353 0.6768 0.5827 1.0
O O6 9 0.0027 0.3160 0.4157 1.0
O O7 9 0.0203 0.6706 0.5850 1.0
O O8 9 0.0730 0.2054 0.5587 1.0
O O9 9 0.0778 0.2066 0.2819 1.0
O O10 9 0.1070 0.2179 0.9164 1.0
O O11 9 0.2000 0.7366 0.4434 1.0
O O12 9 0.2029 0.1296 0.0532 1.0
O O13 9 0.2139 0.1067 0.4181 1.0
] |
MPTS-52 | mp-689810 | SrIO | data_[Sr4I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7115]
_cell_length_b [4.1509]
_cell_length_c [10.9493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrIO]
_chemical_formula_sum '[Sr4 I4 O4]'
_cell_volume [350.4879]
_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
[
Sr Sr0 4 0.1887 0.2500 0.9163 1.0
I I1 4 0.0419 0.7500 0.6734 1.0
O O2 4 0.1107 0.7500 0.0222 1.0
] |
MPTS-52 | mp-1199208 | V(PO4)2 | data_[V4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5084]
_cell_length_b [9.9237]
_cell_length_c [8.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V(PO4)2]
_chemical_formula_sum '[V4 P8 O32]'
_cell_volume [594.3881]
_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 4 0.2373 0.1003 0.2594 1.0
P P1 4 0.1293 0.0961 0.8304 1.0
P P2 4 0.4308 0.1295 0.6859 1.0
O O3 4 0.0187 0.5010 0.7720 1.0
O O4 4 0.0951 0.2404 0.7563 1.0
O O5 4 0.1542 0.0907 0.0165 1.0
O O6 4 0.1843 0.6970 0.0394 1.0
O O7 4 0.3228 0.0476 0.7994 1.0
O O8 4 0.3233 0.1120 0.5034 1.0
O O9 4 0.3783 0.5606 0.7673 1.0
O O10 4 0.4457 0.2235 0.2461 1.0
] |
MPTS-52 | mp-643643 | BaH2CSNClO | data_[Ba4H8C4S4N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9177]
_cell_length_b [4.8201]
_cell_length_c [20.4185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaH2CSNClO]
_chemical_formula_sum '[Ba4 H8 C4 S4 N4 Cl4 O4]'
_cell_volume [582.4135]
_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
[
Ba Ba0 4 0.2382 0.7500 0.0826 1.0
H H1 8 0.1116 0.5877 0.2433 1.0
C C2 4 0.1946 0.7500 0.8556 1.0
S S3 4 0.0416 0.2500 0.3312 1.0
N N4 4 0.0033 0.7500 0.8725 1.0
Cl Cl5 4 0.2379 0.7500 0.4789 1.0
O O6 4 0.1464 0.7500 0.2160 1.0
] |
MPTS-52 | mp-3985 | Tm(MnGe)2 | data_[Tm2Mn4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9093]
_cell_length_b [3.9093]
_cell_length_c [10.8247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tm(MnGe)2]
_chemical_formula_sum '[Tm2 Mn4 Ge4]'
_cell_volume [165.4272]
_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
[
Tm Tm0 2 0.0000 0.0000 0.0000 1.0
Mn Mn1 4 0.0000 0.5000 0.2500 1.0
Ge Ge2 4 0.0000 0.0000 0.3824 1.0
] |
MPTS-52 | mp-29466 | CeSi3N5 | data_[Ce4Si12N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.8158]
_cell_length_b [7.8813]
_cell_length_c [11.3149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CeSi3N5]
_chemical_formula_sum '[Ce4 Si12 N20]'
_cell_volume [429.4589]
_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 4 0.0037 0.4405 0.8297 1.0
Si Si1 4 0.0143 0.3381 0.1606 1.0
Si Si2 4 0.0166 0.2068 0.4167 1.0
Si Si3 4 0.0234 0.0329 0.9591 1.0
N N4 4 0.0470 0.1575 0.0797 1.0
N N5 4 0.1657 0.2938 0.2948 1.0
N N6 4 0.1704 0.1099 0.8317 1.0
N N7 4 0.1846 0.5184 0.0931 1.0
N N8 4 0.2037 0.8501 0.0103 1.0
] |
MPTS-52 | mp-29190 | Te4MoBr | data_[Te8Mo2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9030]
_cell_length_b [8.3625]
_cell_length_c [8.3722]
_cell_angle_alpha [115.1986]
_cell_angle_beta [102.7940]
_cell_angle_gamma [100.7838]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te4MoBr]
_chemical_formula_sum '[Te8 Mo2 Br2]'
_cell_volume [404.1812]
_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
[
Te Te0 2 0.0346 0.8926 0.2158 1.0
Te Te1 2 0.1212 0.3199 0.1809 1.0
Te Te2 2 0.3868 0.8545 0.6984 1.0
Te Te3 2 0.4638 0.7747 0.0575 1.0
Mo Mo4 2 0.2184 0.0001 0.9994 1.0
Br Br5 2 0.2532 0.4087 0.5806 1.0
] |
MPTS-52 | mp-29465 | TaCl4 | data_[Ta4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1240]
_cell_length_b [6.8357]
_cell_length_c [8.7367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaCl4]
_chemical_formula_sum '[Ta4 Cl16]'
_cell_volume [598.0106]
_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
[
Ta Ta0 4 0.0000 0.2808 0.0000 1.0
Cl Cl1 8 0.0203 0.2556 0.2829 1.0
Cl Cl2 4 0.1658 0.0000 0.1442 1.0
Cl Cl3 4 0.1916 0.5000 0.1666 1.0
] |
MPTS-52 | mp-29463 | LiBeN | data_[Li4Be4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.5503]
_cell_length_b [4.7659]
_cell_length_c [5.8007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiBeN]
_chemical_formula_sum '[Li4 Be4 N4]'
_cell_volume [103.1847]
_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
[
Li Li0 4 0.3248 0.5432 0.0902 1.0
Be Be1 4 0.0797 0.1085 0.8923 1.0
N N2 4 0.1492 0.1948 0.1992 1.0
] |
MPTS-52 | mp-29461 | Zn3Mo2O9 | data_[Zn6Mo4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8724]
_cell_length_b [7.2145]
_cell_length_c [8.2193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zn3Mo2O9]
_chemical_formula_sum '[Zn6 Mo4 O18]'
_cell_volume [417.9656]
_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
[
Zn Zn0 2 0.1688 0.7500 0.2479 1.0
Zn Zn1 2 0.3260 0.7500 0.6944 1.0
Zn Zn2 2 0.5000 0.0000 0.5000 1.0
Mo Mo3 2 0.0632 0.2500 0.2336 1.0
Mo Mo4 2 0.3294 0.2500 0.8113 1.0
O O5 4 0.2129 0.0478 0.2739 1.0
O O6 4 0.3587 0.0482 0.6953 1.0
O O7 2 0.0456 0.7500 0.6148 1.0
O O8 2 0.1031 0.2500 0.8134 1.0
O O9 2 0.1251 0.7500 0.9896 1.0
O O10 2 0.3967 0.7500 0.4876 1.0
O O11 2 0.4949 0.7500 0.9589 1.0
] |
MPTS-52 | mp-557864 | Fe2WC10(SeO5)2 | data_[Fe4W2C20Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1683]
_cell_length_b [9.6293]
_cell_length_c [14.1816]
_cell_angle_alpha [82.6121]
_cell_angle_beta [82.5242]
_cell_angle_gamma [86.2364]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2WC10(SeO5)2]
_chemical_formula_sum '[Fe4 W2 C20 Se4 O20]'
_cell_volume [961.3305]
_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
[
Fe Fe0 2 0.2855 0.0061 0.2734 1.0
Fe Fe1 2 0.3570 0.3260 0.3637 1.0
W W2 2 0.3946 0.2712 0.1681 1.0
C C3 2 0.0921 0.9552 0.2169 1.0
Se Se4 2 0.1098 0.2207 0.3021 1.0
C C5 2 0.2142 0.4872 0.3653 1.0
C C6 2 0.2199 0.2456 0.0676 1.0
C C7 2 0.2287 0.9207 0.3906 1.0
C C8 2 0.2815 0.4724 0.1391 1.0
C C9 2 0.3046 0.2524 0.4845 1.0
C C10 2 0.3698 0.6124 0.8626 1.0
C C11 2 0.4308 0.5895 0.6262 1.0
C C12 2 0.4334 0.8441 0.9247 1.0
C C13 2 0.4458 0.8722 0.2257 1.0
Se Se14 2 0.4556 0.8732 0.6884 1.0
O O15 2 0.0340 0.0760 0.8175 1.0
O O16 2 0.1210 0.2311 0.0115 1.0
O O17 2 0.1226 0.5906 0.3667 1.0
O O18 2 0.1939 0.8669 0.4683 1.0
O O19 2 0.2213 0.5860 0.1205 1.0
O O20 2 0.2372 0.5463 0.8799 1.0
O O21 2 0.2723 0.2030 0.5634 1.0
O O22 2 0.2950 0.5361 0.6174 1.0
O O23 2 0.3362 0.9051 0.9790 1.0
O O24 2 0.4546 0.2169 0.8024 1.0
] |
MPTS-52 | mp-3967 | NaNO | data_[Na8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1467]
_cell_length_b [9.2975]
_cell_length_c [6.2567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaNO]
_chemical_formula_sum '[Na8 N8 O8]'
_cell_volume [296.1305]
_cell_formula_units_Z [8]
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 4 0.2100 0.2495 0.0599 1.0
Na Na1 4 0.3172 0.5638 0.7177 1.0
N N2 4 0.0996 0.5708 0.2509 1.0
N N3 4 0.2211 0.6705 0.1640 1.0
O O4 4 0.2309 0.0508 0.8200 1.0
O O5 4 0.4769 0.6516 0.1439 1.0
] |
MPTS-52 | mp-29467 | P4(SeO2)3 | data_[P16Se12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2927]
_cell_length_b [8.8946]
_cell_length_c [10.2614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P4(SeO2)3]
_chemical_formula_sum '[P16 Se12 O24]'
_cell_volume [1213.2104]
_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
[
P P0 4 0.1567 0.5884 0.6213 1.0
P P1 4 0.2364 0.2039 0.0511 1.0
P P2 4 0.2961 0.5620 0.4007 1.0
P P3 4 0.3668 0.5191 0.6699 1.0
Se Se4 4 0.0354 0.6986 0.6942 1.0
Se Se5 4 0.2028 0.0728 0.5420 1.0
Se Se6 4 0.4828 0.5507 0.7983 1.0
O O7 4 0.1463 0.0949 0.1057 1.0
O O8 4 0.1969 0.6372 0.4783 1.0
O O9 4 0.2606 0.6007 0.7091 1.0
O O10 4 0.2667 0.1209 0.9161 1.0
O O11 4 0.3303 0.1554 0.1473 1.0
O O12 4 0.3823 0.5763 0.5212 1.0
] |
MPTS-52 | mp-4052 | Rb2Mn3Se4 | data_[Rb8Mn12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.2620]
_cell_length_b [11.9715]
_cell_length_c [14.3494]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Rb2Mn3Se4]
_chemical_formula_sum '[Rb8 Mn12 Se16]'
_cell_volume [1075.7078]
_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
[
Rb Rb0 8 0.2368 0.1222 0.0000 1.0
Mn Mn1 8 0.0000 0.2283 0.2500 1.0
Mn Mn2 4 0.0000 0.5000 0.2500 1.0
Se Se3 16 0.2210 0.3670 0.1471 1.0
] |
MPTS-52 | mp-1203164 | AlCoNF6 | data_[Al4Co4N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2508]
_cell_length_b [6.9515]
_cell_length_c [10.0015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlCoNF6]
_chemical_formula_sum '[Al4 Co4 N4 F24]'
_cell_volume [504.1190]
_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
[
Al Al0 4 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.2249 0.2500 0.2647 1.0
N N2 4 0.0124 0.2500 0.6265 1.0
F F3 8 0.1552 0.0527 0.1390 1.0
F F4 8 0.2003 0.5625 0.8946 1.0
F F5 4 0.0167 0.2500 0.9451 1.0
F F6 4 0.0323 0.7500 0.6794 1.0
] |
MPTS-52 | mp-29469 | Pd(Se3Cl)2 | data_[Pd2Se12Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9538]
_cell_length_b [8.6023]
_cell_length_c [13.2702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(Se3Cl)2]
_chemical_formula_sum '[Pd2 Se12 Cl4]'
_cell_volume [552.4487]
_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
[
Pd Pd0 2 0.0000 0.0000 0.0000 1.0
Se Se1 4 0.0055 0.1312 0.3605 1.0
Se Se2 4 0.1609 0.7323 0.9934 1.0
Se Se3 4 0.1797 0.1213 0.6472 1.0
Cl Cl4 4 0.3542 0.0367 0.1444 1.0
] |
MPTS-52 | mp-543017 | Dy12(MnC3)5 | data_[Dy12Mn5C15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.4604]
_cell_length_b [10.4604]
_cell_length_c [5.0549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Dy12(MnC3)5]
_chemical_formula_sum '[Dy12 Mn5 C15]'
_cell_volume [479.0081]
_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
[
Dy Dy0 6 0.1863 0.7309 0.0000 1.0
Dy Dy1 3 0.0000 0.4305 0.5000 1.0
Dy Dy2 3 0.0000 0.7941 0.5000 1.0
Mn Mn3 3 0.0000 0.1536 0.0000 1.0
Mn Mn4 2 0.3333 0.6667 0.5000 1.0
C C5 6 0.1940 0.7177 0.5000 1.0
C C6 3 0.0000 0.3249 0.0000 1.0
C C7 3 0.0000 0.4546 0.0000 1.0
C C8 3 0.0000 0.7991 0.0000 1.0
] |
MPTS-52 | mp-1179722 | RbLa(ClO)4 | data_[Rb2La2Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.2881]
_cell_length_b [8.8229]
_cell_length_c [8.2409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [RbLa(ClO)4]
_chemical_formula_sum '[Rb2 La2 Cl8 O8]'
_cell_volume [529.9107]
_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
[
Rb Rb0 2 0.0000 0.5000 0.4046 1.0
La La1 2 0.0000 0.0000 0.0908 1.0
Cl Cl2 4 0.1493 0.1634 0.3436 1.0
Cl Cl3 4 0.1629 0.2914 0.9119 1.0
O O4 4 0.0564 0.9477 0.6777 1.0
O O5 4 0.2385 0.1132 0.9325 1.0
] |
MPTS-52 | mp-541868 | Te3MoCl16 | data_[Te12Mo4Cl64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [16.3437]
_cell_length_b [13.1203]
_cell_length_c [12.5957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Te3MoCl16]
_chemical_formula_sum '[Te12 Mo4 Cl64]'
_cell_volume [2700.9613]
_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
[
Te Te0 8 0.1383 0.4012 0.9971 1.0
Te Te1 4 0.0000 0.1357 0.7332 1.0
Mo Mo2 4 0.0000 0.3298 0.4774 1.0
Cl Cl3 8 0.1023 0.2498 0.5858 1.0
Cl Cl4 8 0.1066 0.4197 0.3788 1.0
Cl Cl5 8 0.1094 0.0653 0.8331 1.0
Cl Cl6 8 0.1479 0.2562 0.1102 1.0
Cl Cl7 8 0.2250 0.3397 0.8627 1.0
Cl Cl8 8 0.2424 0.4906 0.0884 1.0
Cl Cl9 4 0.0000 0.0005 0.6104 1.0
Cl Cl10 4 0.0000 0.2042 0.3528 1.0
Cl Cl11 4 0.0000 0.3077 0.8888 1.0
Cl Cl12 4 0.0000 0.4768 0.6022 1.0
] |
MPTS-52 | mp-756998 | CdH2(SO4)2 | data_[Cd4H8S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4466]
_cell_length_b [13.6914]
_cell_length_c [8.7084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH2(SO4)2]
_chemical_formula_sum '[Cd4 H8 S8 O32]'
_cell_volume [648.8370]
_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
[
Cd Cd0 4 0.2776 0.5463 0.2454 1.0
H H1 4 0.0700 0.2456 0.0727 1.0
H H2 4 0.4032 0.7234 0.6969 1.0
S S3 4 0.2029 0.5936 0.6250 1.0
S S4 4 0.2473 0.1423 0.4441 1.0
O O5 4 0.0271 0.1537 0.3425 1.0
O O6 4 0.0556 0.0791 0.8393 1.0
O O7 4 0.2268 0.6381 0.4715 1.0
O O8 4 0.2367 0.2263 0.5686 1.0
O O9 4 0.2617 0.0481 0.5213 1.0
O O10 4 0.3045 0.6709 0.7457 1.0
O O11 4 0.3468 0.5040 0.6485 1.0
O O12 4 0.4784 0.1644 0.3664 1.0
] |
MPTS-52 | mp-29179 | SnCl2 | data_[Sn8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9628]
_cell_length_b [4.3429]
_cell_length_c [16.3137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnCl2]
_chemical_formula_sum '[Sn8 Cl16]'
_cell_volume [705.8447]
_cell_formula_units_Z [8]
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 4 0.0565 0.2389 0.3624 1.0
Sn Sn1 4 0.4435 0.2280 0.1125 1.0
Cl Cl2 4 0.0811 0.2485 0.0736 1.0
Cl Cl3 4 0.1437 0.7497 0.2428 1.0
Cl Cl4 4 0.3562 0.7455 0.4925 1.0
Cl Cl5 4 0.4187 0.2439 0.3234 1.0
] |
MPTS-52 | mp-16891 | Nd4V5(Si2O11)2 | data_[Nd8V10Si8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.5074]
_cell_length_b [5.7003]
_cell_length_c [11.1535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd4V5(Si2O11)2]
_chemical_formula_sum '[Nd8 V10 Si8 O44]'
_cell_volume [844.6238]
_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
[
Nd Nd0 4 0.0732 0.0000 0.2491 1.0
Nd Nd1 4 0.1436 0.5000 0.7557 1.0
V V2 4 0.2500 0.2500 0.5000 1.0
V V3 2 0.0000 0.0000 0.5000 1.0
V V4 2 0.0000 0.5000 0.0000 1.0
V V5 2 0.0000 0.5000 0.5000 1.0
Si Si6 4 0.1388 0.0000 0.9584 1.0
Si Si7 4 0.2031 0.5000 0.2284 1.0
O O8 8 0.0235 0.2409 0.6311 1.0
O O9 8 0.0707 0.2358 0.9113 1.0
O O10 8 0.2277 0.2616 0.3107 1.0
O O11 4 0.0862 0.5000 0.1647 1.0
O O12 4 0.1421 0.0000 0.4726 1.0
O O13 4 0.1502 0.5000 0.5148 1.0
O O14 4 0.1850 0.0000 0.1014 1.0
O O15 4 0.2254 0.0000 0.8737 1.0
] |
MPTS-52 | mp-643727 | HPbBrO | data_[H4Pb4Br4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5047]
_cell_length_b [4.1486]
_cell_length_c [10.1790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HPbBrO]
_chemical_formula_sum '[H4 Pb4 Br4 O4]'
_cell_volume [316.9102]
_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
[
H H0 4 0.2019 0.7500 0.1142 1.0
Pb Pb1 4 0.1956 0.2500 0.9158 1.0
Br Br2 4 0.0544 0.7500 0.6798 1.0
O O3 4 0.1223 0.7500 0.0383 1.0
] |
MPTS-52 | mp-29468 | Rb6Cl4O | data_[Rb36Cl24O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.9113]
_cell_length_b [12.9113]
_cell_length_c [16.0703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb6Cl4O]
_chemical_formula_sum '[Rb36 Cl24 O6]'
_cell_volume [2320.0303]
_cell_formula_units_Z [6]
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
[
Rb Rb0 36 0.0285 0.1838 0.4012 1.0
Cl Cl1 18 0.0000 0.3739 0.2500 1.0
Cl Cl2 6 0.0000 0.0000 0.2500 1.0
O O3 6 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-19774 | Eu(CdSb)2 | data_[Eu1Cd2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7680]
_cell_length_b [4.7680]
_cell_length_c [7.7003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Eu(CdSb)2]
_chemical_formula_sum '[Eu1 Cd2 Sb2]'
_cell_volume [151.6040]
_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 Eu0 1 0.0000 0.0000 0.0000 1.0
Cd Cd1 2 0.3333 0.6667 0.6340 1.0
Sb Sb2 2 0.3333 0.6667 0.2438 1.0
] |
MPTS-52 | mp-29184 | Cr2P | data_[Cr24P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [6.5513]
_cell_length_b [10.2124]
_cell_length_c [6.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cr2P]
_chemical_formula_sum '[Cr24 P12]'
_cell_volume [423.7533]
_cell_formula_units_Z [12]
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 8 0.2084 0.1252 0.3723 1.0
Cr Cr1 4 0.0000 0.2121 0.7331 1.0
Cr Cr2 4 0.0000 0.2851 0.1491 1.0
Cr Cr3 4 0.2049 0.5000 0.2578 1.0
Cr Cr4 2 0.0000 0.0000 0.0488 1.0
Cr Cr5 2 0.0000 0.5000 0.6270 1.0
P P6 8 0.2276 0.3350 0.5008 1.0
P P7 2 0.0000 0.0000 0.5799 1.0
P P8 2 0.0000 0.5000 0.9736 1.0
] |
MPTS-52 | mp-15051 | Nd(PdO2)2 | data_[Nd4Pd8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.9411]
_cell_length_b [5.9411]
_cell_length_c [10.2752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Nd(PdO2)2]
_chemical_formula_sum '[Nd4 Pd8 O16]'
_cell_volume [362.6771]
_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
[
Nd Nd0 4 0.0000 0.0000 0.5000 1.0
Pd Pd1 8 0.0000 0.2500 0.1250 1.0
O O2 16 0.1521 0.1992 0.3009 1.0
] |
MPTS-52 | mp-1194354 | K3Ti4Si3O20 | data_[K3Ti4Si3O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [7.8374]
_cell_length_b [7.8374]
_cell_length_c [7.8374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [K3Ti4Si3O20]
_chemical_formula_sum '[K3 Ti4 Si3 O20]'
_cell_volume [481.4193]
_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 K0 3 0.0000 0.5000 0.5000 1.0
Ti Ti1 4 0.1465 0.1465 0.1465 1.0
Si Si2 3 0.0000 0.0000 0.5000 1.0
O O3 12 0.1231 0.1231 0.3836 1.0
O O4 4 0.1122 0.1122 0.8878 1.0
O O5 4 0.3215 0.3215 0.6785 1.0
] |
MPTS-52 | mp-29187 | Co(SiP)3 | data_[Co4Si12P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.9453]
_cell_length_b [5.7388]
_cell_length_c [12.7338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1201]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co(SiP)3]
_chemical_formula_sum '[Co4 Si12 P12]'
_cell_volume [434.4593]
_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
[
Co Co0 2 0.0067 0.4644 0.8786 1.0
Co Co1 2 0.4820 0.5333 0.3859 1.0
Si Si2 2 0.0645 0.0014 0.4274 1.0
Si Si3 2 0.0780 0.8324 0.9539 1.0
Si Si4 2 0.1732 0.9697 0.6804 1.0
Si Si5 2 0.3609 0.4148 0.9272 1.0
Si Si6 2 0.3726 0.4352 0.2227 1.0
Si Si7 2 0.4725 0.4017 0.6717 1.0
P P8 2 0.0254 0.5912 0.1737 1.0
P P9 2 0.1251 0.6067 0.4261 1.0
P P10 2 0.1313 0.5748 0.7197 1.0
P P11 2 0.3461 0.0418 0.1796 1.0
P P12 2 0.4147 0.1625 0.4502 1.0
P P13 2 0.4378 0.0169 0.9275 1.0
] |
MPTS-52 | mp-726796 | HgSeNO3 | data_[Hg4Se4N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6719]
_cell_length_b [5.3112]
_cell_length_c [14.9643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgSeNO3]
_chemical_formula_sum '[Hg4 Se4 N4 O12]'
_cell_volume [495.0653]
_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
[
Hg Hg0 4 0.3616 0.0540 0.7982 1.0
Se Se1 4 0.3053 0.5107 0.0837 1.0
N N2 4 0.1174 0.0146 0.8761 1.0
O O3 4 0.1405 0.5162 0.1522 1.0
O O4 4 0.3766 0.6771 0.5750 1.0
O O5 4 0.4623 0.5924 0.8280 1.0
] |
MPTS-52 | mp-1078656 | K3Mn | data_[K12Mn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.1778]
_cell_length_b [8.1778]
_cell_length_c [12.6220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [K3Mn]
_chemical_formula_sum '[K12 Mn4]'
_cell_volume [844.1084]
_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
[
K K0 8 0.1933 0.6933 0.0000 1.0
K K1 4 0.0000 0.0000 0.2500 1.0
Mn Mn2 4 0.0000 0.5000 0.2500 1.0
] |
MPTS-52 | mp-29188 | VHgO3 | data_[V2Hg2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6500]
_cell_length_b [5.0722]
_cell_length_c [8.7944]
_cell_angle_alpha [92.7468]
_cell_angle_beta [101.5716]
_cell_angle_gamma [92.8118]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VHgO3]
_chemical_formula_sum '[V2 Hg2 O6]'
_cell_volume [159.0357]
_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
[
V V0 2 0.3253 0.6115 0.1368 1.0
Hg Hg1 2 0.1473 0.1784 0.4246 1.0
O O2 2 0.2049 0.4793 0.9112 1.0
O O3 2 0.3581 0.9349 0.1608 1.0
O O4 2 0.4035 0.5008 0.3263 1.0
] |
MPTS-52 | mp-1199337 | Cu3TeO8 | data_[Cu12Te4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7752]
_cell_length_b [9.2351]
_cell_length_c [10.7608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3TeO8]
_chemical_formula_sum '[Cu12 Te4 O32]'
_cell_volume [643.3660]
_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
[
Cu Cu0 4 0.0186 0.5815 0.3870 1.0
Cu Cu1 4 0.4651 0.0777 0.1140 1.0
Cu Cu2 4 0.4973 0.0833 0.6210 1.0
Te Te3 4 0.4725 0.2410 0.8609 1.0
O O4 4 0.0038 0.5595 0.2208 1.0
O O5 4 0.0317 0.6146 0.5558 1.0
O O6 4 0.2766 0.1181 0.2220 1.0
O O7 4 0.3210 0.2060 0.9513 1.0
O O8 4 0.3249 0.5899 0.4936 1.0
O O9 4 0.3724 0.0602 0.7334 1.0
O O10 4 0.3783 0.5987 0.0004 1.0
O O11 4 0.3956 0.7382 0.2559 1.0
] |
MPTS-52 | mp-643432 | H3N | data_[H12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.4029]
_cell_length_b [5.6486]
_cell_length_c [5.8899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [H3N]
_chemical_formula_sum '[H12 N4]'
_cell_volume [113.2123]
_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
[
H H0 4 0.0213 0.8404 0.6737 1.0
H H1 4 0.1222 0.4842 0.0554 1.0
H H2 4 0.2295 0.9295 0.0831 1.0
N N3 4 0.0101 0.5064 0.8952 1.0
] |
MPTS-52 | mp-4100 | Ca4IrO6 | data_[Ca24Ir6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.4279]
_cell_length_b [9.4279]
_cell_length_c [11.2526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca4IrO6]
_chemical_formula_sum '[Ca24 Ir6 O36]'
_cell_volume [866.1957]
_cell_formula_units_Z [6]
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 18 0.0000 0.3603 0.2500 1.0
Ca Ca1 6 0.0000 0.0000 0.2500 1.0
Ir Ir2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0330 0.1923 0.3957 1.0
] |
MPTS-52 | mp-17474 | ThCo9Si2 | data_[Th4Co36Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [9.7296]
_cell_length_b [9.7296]
_cell_length_c [6.2892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ThCo9Si2]
_chemical_formula_sum '[Th4 Co36 Si8]'
_cell_volume [595.3702]
_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
[
Th Th0 4 0.0000 0.0000 0.0000 1.0
Co Co1 32 0.1245 0.2062 0.3112 1.0
Co Co2 4 0.0000 0.0000 0.5000 1.0
Si Si3 8 0.0000 0.2500 0.6250 1.0
] |
MPTS-52 | mp-1196338 | ScI5N3 | data_[Sc4I20N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.9273]
_cell_length_b [8.8930]
_cell_length_c [9.0244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScI5N3]
_chemical_formula_sum '[Sc4 I20 N12]'
_cell_volume [1358.4786]
_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
[
Sc Sc0 4 0.0610 0.7500 0.4488 1.0
I I1 8 0.0535 0.0567 0.3086 1.0
I I2 4 0.0621 0.7500 0.1251 1.0
I I3 4 0.1846 0.7500 0.6325 1.0
I I4 4 0.1961 0.2500 0.7119 1.0
N N5 8 0.1740 0.0804 0.8310 1.0
N N6 4 0.0469 0.2500 0.4519 1.0
] |
MPTS-52 | mp-542834 | Ba14Na17CaN6 | data_[Ba14Na17Ca1N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.1738]
_cell_length_b [12.0440]
_cell_length_c [13.7269]
_cell_angle_alpha [66.6860]
_cell_angle_beta [67.6105]
_cell_angle_gamma [78.8006]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba14Na17CaN6]
_chemical_formula_sum '[Ba14 Na17 Ca1 N6]'
_cell_volume [1566.5450]
_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 2 0.0302 0.6182 0.6777 1.0
Ba Ba1 2 0.2626 0.5208 0.4057 1.0
Ba Ba2 2 0.2764 0.3090 0.6965 1.0
Ba Ba3 2 0.3419 0.1625 0.4566 1.0
Ba Ba4 2 0.3692 0.7791 0.4457 1.0
Ba Ba5 2 0.3848 0.5689 0.7336 1.0
Ba Ba6 2 0.4763 0.7887 0.1193 1.0
Na Na7 2 0.0404 0.8155 0.3112 1.0
Na Na8 2 0.0952 0.3549 0.0155 1.0
Na Na9 2 0.1361 0.8926 0.7542 1.0
Na Na10 2 0.1478 0.0284 0.0084 1.0
Na Na11 2 0.1691 0.6894 0.0560 1.0
Na Na12 2 0.2366 0.0958 0.2090 1.0
Na Na13 2 0.3694 0.4011 0.1054 1.0
Na Na14 2 0.4129 0.9138 0.8132 1.0
Na Na15 1 0.0000 0.0000 0.5000 1.0
Ca Ca16 1 0.5000 0.5000 0.5000 1.0
N N17 2 0.2634 0.5589 0.5933 1.0
N N18 2 0.4264 0.3271 0.4760 1.0
N N19 2 0.4882 0.6420 0.3069 1.0
] |
MPTS-52 | mp-559836 | H9C3S2BrN2 | data_[H18C6S4Br2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7947]
_cell_length_b [8.4373]
_cell_length_c [9.3099]
_cell_angle_alpha [69.8695]
_cell_angle_beta [82.2776]
_cell_angle_gamma [79.0516]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H9C3S2BrN2]
_chemical_formula_sum '[H18 C6 S4 Br2 N4]'
_cell_volume [418.4125]
_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
[
H H0 2 0.0269 0.3078 0.9298 1.0
H H1 2 0.1530 0.2766 0.4182 1.0
H H2 2 0.1862 0.5017 0.3600 1.0
H H3 2 0.2114 0.8625 0.7881 1.0
H H4 2 0.2117 0.1036 0.0099 1.0
H H5 2 0.2343 0.2163 0.8043 1.0
H H6 2 0.2684 0.8519 0.5953 1.0
H H7 2 0.3887 0.3401 0.4869 1.0
H H8 2 0.4645 0.9478 0.6696 1.0
C C9 2 0.1974 0.2287 0.9186 1.0
C C10 2 0.2763 0.3686 0.3918 1.0
C C11 2 0.3480 0.8502 0.6972 1.0
S S12 2 0.4178 0.3343 0.9467 1.0
S S13 2 0.4712 0.3500 0.2326 1.0
Br Br14 2 0.2309 0.8478 0.3158 1.0
N N15 2 0.2947 0.3599 0.1130 1.0
N N16 2 0.3415 0.5220 0.8150 1.0
] |
MPTS-52 | mp-554944 | TiSO5 | data_[Ti4S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2026]
_cell_length_b [5.3086]
_cell_length_c [6.6538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiSO5]
_chemical_formula_sum '[Ti4 S4 O20]'
_cell_volume [395.7035]
_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
[
Ti Ti0 4 0.0560 0.2500 0.8429 1.0
S S1 4 0.1559 0.7500 0.5244 1.0
O O2 8 0.1285 0.5197 0.6370 1.0
O O3 4 0.0000 0.0000 0.0000 1.0
O O4 4 0.0900 0.7500 0.3299 1.0
O O5 4 0.2146 0.2500 0.9756 1.0
] |
MPTS-52 | mp-561911 | Ca3Co(SeO3)4 | data_[Ca12Co4Se16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [7.7042]
_cell_length_b [7.7042]
_cell_length_c [22.8276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ca3Co(SeO3)4]
_chemical_formula_sum '[Ca12 Co4 Se16 O48]'
_cell_volume [1354.9444]
_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
[
Ca Ca0 8 0.0000 0.0000 0.3236 1.0
Ca Ca1 4 0.0000 0.0000 0.5000 1.0
Co Co2 4 0.0000 0.0000 0.0000 1.0
Se Se3 16 0.1690 0.3208 0.0666 1.0
O O4 16 0.0796 0.1965 0.7501 1.0
O O5 16 0.0991 0.3116 0.2995 1.0
O O6 16 0.1282 0.1455 0.5950 1.0
] |
MPTS-52 | mp-554066 | Ba3Lu2Zn5O11 | data_[Ba24Lu16Zn40O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [13.6179]
_cell_length_b [13.6179]
_cell_length_c [13.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba3Lu2Zn5O11]
_chemical_formula_sum '[Ba24 Lu16 Zn40 O88]'
_cell_volume [2525.4259]
_cell_formula_units_Z [8]
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 24 0.0436 0.2500 0.2500 1.0
Lu Lu1 16 0.0856 0.0856 0.9144 1.0
Zn Zn2 24 0.0000 0.0000 0.3325 1.0
Zn Zn3 16 0.1663 0.1663 0.6663 1.0
O O4 48 0.0842 0.0842 0.7519 1.0
O O5 16 0.0791 0.0791 0.0791 1.0
O O6 16 0.0919 0.0919 0.4081 1.0
O O7 4 0.2500 0.2500 0.2500 1.0
O O8 4 0.2500 0.2500 0.7500 1.0
] |
MPTS-52 | mp-17491 | Ba2LiGe3 | data_[Ba32Li16Ge48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.9572]
_cell_length_b [15.5707]
_cell_length_c [19.7285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba2LiGe3]
_chemical_formula_sum '[Ba32 Li16 Ge48]'
_cell_volume [2751.5401]
_cell_formula_units_Z [16]
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 16 0.0000 0.0000 0.1223 1.0
Ba Ba1 16 0.0000 0.0000 0.3760 1.0
Li Li2 16 0.0000 0.1680 0.5000 1.0
Ge Ge3 32 0.0046 0.1683 0.2539 1.0
Ge Ge4 16 0.0000 0.1636 0.0000 1.0
] |
MPTS-52 | mp-16998 | Ba2Nb6Te2O21 | data_[Ba4Nb12Te4O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9690]
_cell_length_b [5.7832]
_cell_length_c [9.8305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Nb6Te2O21]
_chemical_formula_sum '[Ba4 Nb12 Te4 O42]'
_cell_volume [957.8477]
_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 4 0.1404 0.0000 0.5287 1.0
Nb Nb1 4 0.0189 0.5000 0.6624 1.0
Nb Nb2 4 0.0977 0.0000 0.9140 1.0
Nb Nb3 4 0.1766 0.5000 0.1680 1.0
Te Te4 4 0.2262 0.5000 0.7507 1.0
O O5 8 0.0650 0.2408 0.7792 1.0
O O6 8 0.1451 0.2492 0.0530 1.0
O O7 8 0.2180 0.2404 0.3313 1.0
O O8 4 0.0000 0.2778 0.5000 1.0
O O9 4 0.0816 0.5000 0.2785 1.0
O O10 4 0.1421 0.5000 0.6042 1.0
O O11 4 0.2092 0.0000 0.8494 1.0
O O12 2 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-17493 | Be3Cd4Si3SO12 | data_[Be6Cd8Si6S2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.5604]
_cell_length_b [8.5604]
_cell_length_c [8.5604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Be3Cd4Si3SO12]
_chemical_formula_sum '[Be6 Cd8 Si6 S2 O24]'
_cell_volume [627.3143]
_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
[
Be Be0 6 0.0000 0.2500 0.5000 1.0
Cd Cd1 8 0.1706 0.1706 0.1706 1.0
Si Si2 6 0.0000 0.5000 0.2500 1.0
S S3 2 0.0000 0.0000 0.0000 1.0
O O4 24 0.0708 0.3560 0.6438 1.0
] |
MPTS-52 | mp-559832 | Hg3(SBr)2 | data_[Hg24S16Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2255]
_cell_length_b [9.7585]
_cell_length_c [9.7254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3(SBr)2]
_chemical_formula_sum '[Hg24 S16 Br16]'
_cell_volume [1729.4160]
_cell_formula_units_Z [8]
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
[
Hg Hg0 8 0.1207 0.2127 0.2031 1.0
Hg Hg1 4 0.0000 0.2376 0.5000 1.0
Hg Hg2 4 0.0126 0.5000 0.7663 1.0
Hg Hg3 4 0.2489 0.0000 0.7766 1.0
Hg Hg4 4 0.2500 0.2500 0.5000 1.0
S S5 8 0.0111 0.2499 0.7492 1.0
S S6 8 0.2460 0.2475 0.7505 1.0
Br Br7 4 0.1178 0.5000 0.0240 1.0
Br Br8 4 0.1230 0.0000 0.0059 1.0
Br Br9 4 0.1240 0.0000 0.4672 1.0
Br Br10 4 0.1261 0.5000 0.4937 1.0
] |
MPTS-52 | mp-643245 | K3MnH5 | data_[K12Mn4H20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6577]
_cell_length_b [7.6577]
_cell_length_c [11.6229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [K3MnH5]
_chemical_formula_sum '[K12 Mn4 H20]'
_cell_volume [681.5669]
_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
[
K K0 8 0.1863 0.3137 0.0000 1.0
K K1 4 0.0000 0.0000 0.2500 1.0
Mn Mn2 4 0.0000 0.5000 0.2500 1.0
H H3 16 0.1275 0.3725 0.3422 1.0
H H4 4 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-22042 | LiCo2P3O10 | data_[Li2Co4P6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6562]
_cell_length_b [8.5707]
_cell_length_c [9.0733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCo2P3O10]
_chemical_formula_sum '[Li2 Co4 P6 O20]'
_cell_volume [358.6778]
_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
[
Li Li0 2 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.0367 0.5699 0.3361 1.0
P P2 2 0.3283 0.7500 0.8226 1.0
P P3 2 0.3946 0.2500 0.4614 1.0
P P4 2 0.4575 0.7500 0.1446 1.0
O O5 4 0.1585 0.5995 0.8138 1.0
O O6 4 0.2239 0.0997 0.4820 1.0
O O7 4 0.2834 0.6006 0.1584 1.0
O O8 2 0.2423 0.2500 0.7606 1.0
O O9 2 0.3028 0.7500 0.4474 1.0
O O10 2 0.4356 0.2500 0.2876 1.0
O O11 2 0.4508 0.2500 0.0241 1.0
] |
MPTS-52 | mp-29417 | Na3ScBr6 | data_[Na6Sc2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.4039]
_cell_length_b [7.4039]
_cell_length_c [13.2450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [Na3ScBr6]
_chemical_formula_sum '[Na6 Sc2 Br12]'
_cell_volume [628.7877]
_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 4 0.3333 0.6667 0.9616 1.0
Na Na1 2 0.0000 0.0000 0.2500 1.0
Sc Sc2 2 0.3333 0.6667 0.2500 1.0
Br Br3 12 0.0487 0.3681 0.1305 1.0
] |
Subsets and Splits