Database
stringclasses 1
value | Reduced Formula
stringlengths 1
24
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| norm_Bandgap
stringlengths 3
6
|
|---|---|---|---|---|
MP | Ti3TeO8 | data_[Ti3Te1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4992]
_cell_length_b [5.5008]
_cell_length_c [7.3427]
_cell_angle_alpha [85.6259]
_cell_angle_beta [85.9738]
_cell_angle_gamma [77.8837]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3TeO8]
_chemical_formula_sum '[Ti3 Te1 O8]'
_cell_volume [216.2022]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.4068 0.0171 0.6184 1
Ti Ti1 1 0.6065 0.5059 0.3681 1
Ti Ti2 1 0.8868 0.9927 0.8876 1
Te Te3 1 0.1688 0.4056 0.1166 1
O O4 1 0.0047 0.6528 0.9422 1
O O5 1 0.0743 0.0777 0.6875 1
O O6 1 0.4146 0.6341 0.1838 1
O O7 1 0.4960 0.2123 0.4189 1
O O8 1 0.5127 0.6934 0.5660 1
O O9 1 0.5617 0.0717 0.8187 1
O O10 1 0.9180 0.1755 0.0713 1
O O11 1 0.9492 0.5128 0.3208 1
] | 3.157 | 0.5604 |
MP | Ba2BeS(OF)4 | data_[Ba4Be2S2O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Be 1.5700 1.0500 0.5900
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 [P2_1]
_cell_length_a [6.3468]
_cell_length_b [7.8078]
_cell_length_c [7.3962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2BeS(OF)4]
_chemical_formula_sum '[Ba4 Be2 S2 O8 F8]'
_cell_volume [365.4878]
_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 0.0777 0.5525 0.3977 1
Ba Ba1 2 0.4787 0.7546 0.9028 1
Be Be2 2 0.4713 0.8508 0.4012 1
S S3 2 0.0180 0.9925 0.0793 1
O O4 2 0.0688 0.1876 0.1658 1
O O5 2 0.0770 0.7375 0.6990 1
O O6 2 0.1896 0.5179 0.0313 1
O O7 2 0.1972 0.0070 0.9539 1
F F8 2 0.2429 0.9014 0.4411 1
F F9 2 0.3909 0.3176 0.4179 1
F F10 2 0.4081 0.4915 0.6959 1
F F11 2 0.4561 0.6894 0.2751 1
] | 3.816 | 0.6062 |
MP | Na2Zn(SO4)2 | data_[Na16Zn8S16O64]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.8132]
_cell_length_b [10.5205]
_cell_length_c [17.5636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na2Zn(SO4)2]
_chemical_formula_sum '[Na16 Zn8 S16 O64]'
_cell_volume [1419.9829]
_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 0.1840 0.3975 0.9861 1
Na Na1 4 0.2808 0.1061 0.4806 1
Na Na2 2 0.0000 0.1596 0.2500 1
Na Na3 2 0.0000 0.4200 0.7500 1
Na Na4 2 0.5000 0.0070 0.2500 1
Na Na5 2 0.5000 0.3473 0.2500 1
Zn Zn6 4 0.0510 0.1253 0.6241 1
Zn Zn7 4 0.4616 0.3807 0.8769 1
S S8 4 0.1668 0.1300 0.0904 1
S S9 4 0.2303 0.3926 0.6572 1
S S10 4 0.2798 0.1110 0.8427 1
S S11 4 0.3393 0.3724 0.4044 1
O O12 4 0.0206 0.1566 0.1065 1
O O13 4 0.0828 0.3129 0.6530 1
O O14 4 0.1332 0.1834 0.0040 1
O O15 4 0.1341 0.0501 0.8518 1
O O16 4 0.1572 0.4881 0.5882 1
O O17 4 0.1847 0.0142 0.5847 1
O O18 4 0.2154 0.4799 0.3840 1
O O19 4 0.2529 0.0798 0.7538 1
O O20 4 0.2665 0.2697 0.3400 1
O O21 4 0.2679 0.2525 0.8516 1
O O22 4 0.3182 0.4563 0.7444 1
O O23 4 0.3328 0.1799 0.1600 1
O O24 4 0.3529 0.3042 0.6471 1
O O25 4 0.3923 0.3190 0.4934 1
O O26 4 0.4460 0.0586 0.9084 1
O O27 4 0.4982 0.4280 0.0932 1
] | 4.62 | 0.6534 |
MP | TbAgTe2 | data_[Tb2Ag2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.1332]
_cell_length_b [7.1332]
_cell_length_c [4.7569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [TbAgTe2]
_chemical_formula_sum '[Tb2 Ag2 Te4]'
_cell_volume [242.0427]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 2 0.0000 0.5000 0.8093 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Te Te2 4 0.2019 0.2981 0.2901 1
] | 0.899 | 0.2959 |
MP | Tm3B5O12 | data_[Tm12B20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [12.8440]
_cell_length_b [4.6175]
_cell_length_c [12.5380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [Tm3B5O12]
_chemical_formula_sum '[Tm12 B20 O48]'
_cell_volume [743.6005]
_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
[
Tm Tm0 8 0.1354 0.0007 0.1929 1
Tm Tm1 4 0.1322 0.0000 0.5000 1
B B2 8 0.2018 0.4704 0.6513 1
B B3 4 0.0000 0.4563 0.1259 1
B B4 4 0.0000 0.4598 0.3499 1
B B5 4 0.1618 0.5000 0.0000 1
O O6 8 0.0949 0.3431 0.6454 1
O O7 8 0.0960 0.3344 0.0739 1
O O8 8 0.2043 0.2194 0.3481 1
O O9 8 0.2335 0.3103 0.9353 1
O O10 4 0.0000 0.2388 0.4291 1
O O11 4 0.0000 0.2414 0.8604 1
O O12 4 0.0000 0.3019 0.2377 1
O O13 4 0.2500 0.3418 0.7500 1
] | 5.392 | 0.6921 |
MP | V2ZnPbO7 | data_[V16Zn8Pb8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
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 [7.0270]
_cell_length_b [15.0718]
_cell_length_c [11.5644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2ZnPbO7]
_chemical_formula_sum '[V16 Zn8 Pb8 O56]'
_cell_volume [1207.3845]
_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
[
V V0 4 0.1337 0.1389 0.5175 1
V V1 4 0.1512 0.6380 0.5224 1
V V2 4 0.4079 0.5136 0.1773 1
V V3 4 0.4762 0.7036 0.1994 1
Zn Zn4 4 0.0114 0.2458 0.2468 1
Zn Zn5 4 0.3507 0.6715 0.9214 1
Pb Pb6 4 0.0798 0.0136 0.2360 1
Pb Pb7 4 0.3415 0.1289 0.9673 1
O O8 4 0.0018 0.1533 0.8736 1
O O9 4 0.0061 0.6439 0.3831 1
O O10 4 0.0375 0.1418 0.3675 1
O O11 4 0.0393 0.6643 0.8920 1
O O12 4 0.2272 0.0314 0.5499 1
O O13 4 0.2383 0.5329 0.5448 1
O O14 4 0.2812 0.0163 0.7853 1
O O15 4 0.3102 0.7472 0.2798 1
O O16 4 0.3186 0.2336 0.7949 1
O O17 4 0.3240 0.2113 0.5434 1
O O18 4 0.3471 0.7147 0.5450 1
O O19 4 0.3860 0.6200 0.0840 1
O O20 4 0.4074 0.5588 0.8311 1
O O21 4 0.4360 0.1042 0.2212 1
] | 2.468 | 0.5026 |
MP | OsXe(O2F3)2 | data_[Os2Xe2O8F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Xe 2.6000 2.16 0.6200
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 [5.3552]
_cell_length_b [8.0693]
_cell_length_c [9.6336]
_cell_angle_alpha [80.7711]
_cell_angle_beta [81.6105]
_cell_angle_gamma [87.9333]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [OsXe(O2F3)2]
_chemical_formula_sum '[Os2 Xe2 O8 F12]'
_cell_volume [406.4724]
_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
[
Os Os0 2 0.1207 0.6656 0.3654 1
Xe Xe1 2 0.4412 0.7786 0.8373 1
O O2 2 0.0166 0.7243 0.2051 1
O O3 2 0.0620 0.2110 0.5297 1
O O4 2 0.2664 0.9510 0.9104 1
O O5 2 0.4110 0.7544 0.3463 1
F F6 2 0.1363 0.6264 0.8764 1
F F7 2 0.1778 0.5136 0.5649 1
F F8 2 0.2322 0.0887 0.2121 1
F F9 2 0.2713 0.4561 0.3102 1
F F10 2 0.3582 0.8620 0.6385 1
F F11 2 0.4580 0.3222 0.9699 1
] | 2.617 | 0.5161 |
MP | H8N2O | data_[H32N8O4]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1952]
_cell_length_b [9.7665]
_cell_length_c [9.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H8N2O]
_chemical_formula_sum '[H32 N8 O4]'
_cell_volume [494.8915]
_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 0.0849 0.6079 0.3739 1
H H1 4 0.1784 0.5304 0.0638 1
H H2 4 0.2029 0.6047 0.0498 1
H H3 4 0.2787 0.6632 0.7801 1
H H4 4 0.3422 0.6496 0.4608 1
H H5 4 0.3471 0.0973 0.8978 1
H H6 4 0.4463 0.2484 0.8459 1
H H7 4 0.4536 0.5236 0.7675 1
N N8 4 0.3317 0.5875 0.7130 1
N N9 4 0.4923 0.6572 0.6124 1
O O10 4 0.2635 0.6373 0.3638 1
] | 3.954 | 0.6149 |
MP | Li4Fe(BO3)2 | data_[Li8Fe2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.8431]
_cell_length_b [9.3101]
_cell_length_c [3.3641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li4Fe(BO3)2]
_chemical_formula_sum '[Li8 Fe2 B4 O12]'
_cell_volume [245.6465]
_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 0.0084 0.6996 0.0000 1
Li Li1 4 0.1755 0.5540 0.5000 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
B B3 4 0.2299 0.2984 0.5000 1
O O4 4 0.0741 0.3641 0.5000 1
O O5 4 0.1206 0.8843 0.0000 1
O O6 4 0.2431 0.1490 0.5000 1
] | 4.006 | 0.6181 |
MP | Cu6MoC20S4N5Cl9 | data_[Cu24Mo4C80S16N20Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [18.4482]
_cell_length_b [10.5114]
_cell_length_c [19.6038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cu6MoC20S4N5Cl9]
_chemical_formula_sum '[Cu24 Mo4 C80 S16 N20 Cl36]'
_cell_volume [3801.5005]
_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 8 0.1028 0.1019 0.2023 1
Cu Cu1 8 0.1202 0.1211 0.5603 1
Cu Cu2 4 0.0000 0.2067 0.7020 1
Cu Cu3 4 0.0000 0.2396 0.0595 1
Mo Mo4 4 0.0000 0.0000 0.1220 1
C C5 8 0.0501 0.3861 0.3702 1
C C6 8 0.1150 0.4552 0.6230 1
C C7 8 0.1186 0.1165 0.8794 1
C C8 8 0.1620 0.4997 0.6805 1
C C9 8 0.1676 0.2689 0.8816 1
C C10 8 0.1697 0.3990 0.1275 1
C C11 8 0.1740 0.1598 0.9305 1
C C12 8 0.2140 0.4438 0.6303 1
C C13 8 0.2180 0.1172 0.8709 1
C C14 4 0.0000 0.2397 0.3909 1
C C15 4 0.0000 0.3642 0.4289 1
S S16 8 0.1007 0.1007 0.0850 1
S S17 4 0.0000 0.0001 0.7382 1
S S18 4 0.0000 0.2030 0.5848 1
N N19 8 0.1638 0.1758 0.8249 1
N N20 8 0.1709 0.4990 0.0739 1
N N21 4 0.0000 0.3132 0.3259 1
Cl Cl22 8 0.1607 0.1602 0.6645 1
Cl Cl23 8 0.1667 0.1620 0.4645 1
Cl Cl24 8 0.1759 0.1761 0.2736 1
Cl Cl25 4 0.0000 0.3213 0.1638 1
Cl Cl26 4 0.0000 0.3338 0.9644 1
Cl Cl27 4 0.0000 0.3573 0.7718 1
] | 0.106 | 0.0673 |
MP | Cs3LiCl4 | data_[Cs3Li1Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.1153]
_cell_length_b [8.1153]
_cell_length_c [4.0280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs3LiCl4]
_chemical_formula_sum '[Cs3 Li1 Cl4]'
_cell_volume [265.2727]
_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 2 0.0000 0.5000 0.0000 1
Cs Cs1 1 0.5000 0.5000 0.0000 1
Li Li2 1 0.0000 0.0000 0.0000 1
Cl Cl3 4 0.2326 0.2326 0.5000 1
] | 4.345 | 0.6382 |
MP | KAgC2(SN)2 | data_[K8Ag8C16S16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
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 [Pbca]
_cell_length_a [6.7368]
_cell_length_b [18.0697]
_cell_length_c [10.8460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KAgC2(SN)2]
_chemical_formula_sum '[K8 Ag8 C16 S16 N16]'
_cell_volume [1320.2968]
_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
[
K K0 8 0.1474 0.7303 0.8735 1
Ag Ag1 8 0.1701 0.5026 0.3724 1
C C2 8 0.0208 0.6240 0.1530 1
C C3 8 0.1673 0.6316 0.6021 1
S S4 8 0.0189 0.1087 0.9897 1
S S5 8 0.0434 0.5330 0.1506 1
N N6 8 0.0050 0.6892 0.1498 1
N N7 8 0.1980 0.1498 0.6646 1
] | 3.055 | 0.5525 |
MP | LiMnF5 | data_[Li2Mn2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2925]
_cell_length_b [5.6177]
_cell_length_c [7.1352]
_cell_angle_alpha [106.9029]
_cell_angle_beta [95.0087]
_cell_angle_gamma [114.5212]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnF5]
_chemical_formula_sum '[Li2 Mn2 F10]'
_cell_volume [179.3213]
_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 0.3226 0.7071 0.7606 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
Mn Mn2 1 0.0000 0.0000 0.5000 1
F F3 2 0.0096 0.3345 0.1270 1
F F4 2 0.1324 0.9917 0.2560 1
F F5 2 0.2140 0.8361 0.5549 1
F F6 2 0.3006 0.3461 0.6296 1
F F7 2 0.3742 0.1680 0.9932 1
] | 1.477 | 0.3905 |
MP | Nd(TmS2)3 | data_[Nd2Tm6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.9927]
_cell_length_b [3.9522]
_cell_length_c [11.2733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(TmS2)3]
_chemical_formula_sum '[Nd2 Tm6 S12]'
_cell_volume [463.2786]
_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 2 0.0505 0.7500 0.6961 1
Tm Tm1 2 0.1607 0.7500 0.0870 1
Tm Tm2 2 0.3201 0.2500 0.4988 1
Tm Tm3 2 0.4438 0.7500 0.8336 1
S S4 2 0.0822 0.2500 0.9068 1
S S5 2 0.1193 0.7500 0.4636 1
S S6 2 0.1974 0.2500 0.2488 1
S S7 2 0.2676 0.2500 0.7294 1
S S8 2 0.3931 0.7500 0.0566 1
S S9 2 0.4790 0.7500 0.6121 1
] | 1.021 | 0.3187 |
MP | Li2Mn4O5F3 | data_[Li8Mn16O20F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.8822]
_cell_length_b [5.8456]
_cell_length_c [11.0062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Mn4O5F3]
_chemical_formula_sum '[Li8 Mn16 O20 F12]'
_cell_volume [659.6967]
_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 0.0440 0.2714 0.4399 1
Li Li1 4 0.4583 0.2501 0.5519 1
Mn Mn2 4 0.0028 0.2566 0.7536 1
Mn Mn3 4 0.2440 0.2573 0.9984 1
Mn Mn4 4 0.2448 0.5024 0.7582 1
Mn Mn5 4 0.2498 0.0015 0.7513 1
O O6 4 0.1114 0.4699 0.8687 1
O O7 4 0.1289 0.2483 0.6600 1
O O8 4 0.1572 0.2507 0.1415 1
O O9 4 0.3451 0.2499 0.8614 1
O O10 4 0.3708 0.2480 0.3414 1
F F11 4 0.1225 0.0205 0.3802 1
F F12 4 0.3749 0.0050 0.6139 1
F F13 4 0.3954 0.4860 0.1296 1
] | 0.349 | 0.1609 |
MP | AgClO2 | data_[Ag4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1665]
_cell_length_b [20.6515]
_cell_length_c [3.4754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgClO2]
_chemical_formula_sum '[Ag4 Cl4 O8]'
_cell_volume [370.7965]
_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
[
Ag Ag0 4 0.2500 0.2500 0.5000 1
Cl Cl1 4 0.0000 0.3382 0.7500 1
O O2 8 0.1192 0.9669 0.2518 1
] | 0.865 | 0.2892 |
MP | RbNaTi2(PO5)2 | data_[Rb4Na4Ti8P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [12.9881]
_cell_length_b [6.3999]
_cell_length_c [10.7033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RbNaTi2(PO5)2]
_chemical_formula_sum '[Rb4 Na4 Ti8 P8 O40]'
_cell_volume [889.6787]
_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 4 0.0975 0.1615 0.5814 1
Na Na1 4 0.1507 0.7415 0.3014 1
Ti Ti2 4 0.1276 0.4755 0.0110 1
Ti Ti3 4 0.2495 0.2477 0.2701 1
P P4 4 0.0001 0.3382 0.2742 1
P P5 4 0.1848 0.9831 0.0265 1
O O6 4 0.0102 0.5145 0.8904 1
O O7 4 0.0149 0.4740 0.1578 1
O O8 4 0.0933 0.1888 0.2979 1
O O9 4 0.0995 0.7967 0.7598 1
O O10 4 0.1127 0.1687 0.0002 1
O O11 4 0.1192 0.7870 0.0532 1
O O12 4 0.2191 0.4451 0.1570 1
O O13 4 0.2280 0.5133 0.9003 1
O O14 4 0.2405 0.4509 0.4149 1
O O15 4 0.2486 0.5194 0.6457 1
] | 3.046 | 0.5518 |
MP | K2Nb3Cl7O5 | data_[K8Nb12Cl28O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0885]
_cell_length_b [8.9994]
_cell_length_c [11.3173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K2Nb3Cl7O5]
_chemical_formula_sum '[K8 Nb12 Cl28 O20]'
_cell_volume [1603.9781]
_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 0.2045 0.0343 0.3567 1
Nb Nb1 8 0.0029 0.2116 0.9729 1
Nb Nb2 4 0.0000 0.4630 0.2500 1
Cl Cl3 8 0.1520 0.4249 0.3387 1
Cl Cl4 8 0.1522 0.2139 0.6340 1
Cl Cl5 8 0.1568 0.2063 0.0462 1
Cl Cl6 4 0.0000 0.0902 0.7500 1
O O7 8 0.0023 0.2866 0.1210 1
O O8 8 0.0023 0.3989 0.8746 1
O O9 4 0.0000 0.0000 0.0000 1
] | 2.314 | 0.4879 |
MP | KNd(CO3)2 | data_[K4Nd4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.8334]
_cell_length_b [6.5533]
_cell_length_c [8.6872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [KNd(CO3)2]
_chemical_formula_sum '[K4 Nd4 C8 O24]'
_cell_volume [559.8077]
_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 4 0.2413 0.4662 0.6926 1
Nd Nd1 2 0.0000 0.0340 0.4541 1
Nd Nd2 2 0.0000 0.9676 0.9519 1
C C3 4 0.2498 0.9671 0.7597 1
C C4 2 0.0000 0.5248 0.9439 1
C C5 2 0.0000 0.5910 0.4565 1
O O6 4 0.1138 0.6930 0.4519 1
O O7 4 0.1331 0.0250 0.1935 1
O O8 4 0.1382 0.0380 0.7014 1
O O9 4 0.2456 0.8893 0.8982 1
O O10 2 0.0000 0.3284 0.9402 1
O O11 2 0.0000 0.3943 0.4678 1
O O12 2 0.0000 0.6241 0.0743 1
O O13 2 0.0000 0.6310 0.8169 1
] | 4.427 | 0.6428 |
MP | NaSb3F10 | data_[Na2Sb6F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.3552]
_cell_length_b [8.3552]
_cell_length_c [7.8763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [NaSb3F10]
_chemical_formula_sum '[Na2 Sb6 F20]'
_cell_volume [476.1752]
_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 2 0.3333 0.6667 0.1649 1
Sb Sb1 6 0.1199 0.7797 0.7551 1
F F2 6 0.0361 0.4937 0.2801 1
F F3 6 0.1121 0.2261 0.3387 1
F F4 6 0.1903 0.7950 0.9952 1
F F5 2 0.3333 0.6667 0.7350 1
] | 4.968 | 0.6715 |
MP | CoMo8H36C8(NO16)2 | data_[Co4Mo32H144C32N8O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.2858]
_cell_length_b [13.8668]
_cell_length_c [17.0230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CoMo8H36C8(NO16)2]
_chemical_formula_sum '[Co4 Mo32 H144 C32 N8 O128]'
_cell_volume [3817.4376]
_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 4 0.2500 0.2500 0.5000 1
Mo Mo1 8 0.1033 0.3567 0.9301 1
Mo Mo2 8 0.1056 0.1405 0.0368 1
Mo Mo3 8 0.2490 0.3744 0.8103 1
Mo Mo4 8 0.2494 0.3388 0.0778 1
H H5 8 0.0089 0.0474 0.3393 1
H H6 8 0.0121 0.2646 0.3406 1
H H7 8 0.0163 0.4776 0.1630 1
H H8 8 0.0187 0.1671 0.6644 1
H H9 8 0.0874 0.0437 0.8517 1
H H10 8 0.0909 0.3547 0.3498 1
H H11 8 0.0913 0.0477 0.2774 1
H H12 8 0.0915 0.2632 0.2752 1
H H13 8 0.0924 0.4793 0.2490 1
H H14 8 0.0929 0.1675 0.7514 1
H H15 8 0.0948 0.3867 0.1755 1
H H16 8 0.0969 0.0755 0.6775 1
H H17 8 0.1030 0.3289 0.5392 1
H H18 8 0.1309 0.1178 0.4669 1
H H19 8 0.1434 0.4087 0.4896 1
H H20 8 0.2035 0.0948 0.4169 1
H H21 8 0.2282 0.2314 0.6521 1
H H22 8 0.2365 0.1214 0.6277 1
C C23 8 0.0507 0.0026 0.3090 1
C C24 8 0.0525 0.3087 0.3080 1
C C25 8 0.0549 0.4336 0.2062 1
C C26 8 0.0563 0.1222 0.7077 1
N N27 4 0.0000 0.0600 0.7500 1
N N28 4 0.0000 0.3714 0.2500 1
O O29 8 0.0015 0.3302 0.5861 1
O O30 8 0.0015 0.1678 0.0308 1
O O31 8 0.1094 0.4809 0.9451 1
O O32 8 0.1101 0.0175 0.0209 1
O O33 8 0.1314 0.3148 0.0423 1
O O34 8 0.1319 0.1856 0.9301 1
O O35 8 0.1344 0.3482 0.8256 1
O O36 8 0.1355 0.1488 0.1499 1
O O37 8 0.1500 0.3419 0.5094 1
O O38 8 0.1715 0.1483 0.4362 1
O O39 8 0.2209 0.1864 0.6073 1
O O40 8 0.2475 0.3585 0.7092 1
O O41 8 0.2484 0.4991 0.8264 1
O O42 8 0.2492 0.2896 0.1748 1
O O43 8 0.2494 0.0377 0.9094 1
O O44 8 0.2500 0.1688 0.0483 1
] | 2.555 | 0.5106 |
MP | Ca8MgSi4(ClO8)2 | data_[Ca16Mg2Si8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.8130]
_cell_length_b [11.0527]
_cell_length_c [11.0716]
_cell_angle_alpha [118.8970]
_cell_angle_beta [90.6152]
_cell_angle_gamma [118.3510]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca8MgSi4(ClO8)2]
_chemical_formula_sum '[Ca16 Mg2 Si8 Cl4 O32]'
_cell_volume [968.6830]
_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
[
Ca Ca0 1 0.0175 0.5229 0.4903 1
Ca Ca1 1 0.0507 0.9468 0.4718 1
Ca Ca2 1 0.0544 0.5784 0.9914 1
Ca Ca3 1 0.0688 0.1888 0.8272 1
Ca Ca4 1 0.1241 0.8689 0.8662 1
Ca Ca5 1 0.1325 0.2423 0.3159 1
Ca Ca6 1 0.3772 0.6808 0.6342 1
Ca Ca7 1 0.4075 0.2749 0.6380 1
Ca Ca8 1 0.4158 0.7380 0.0968 1
Ca Ca9 1 0.4425 0.9555 0.4302 1
Ca Ca10 1 0.5475 0.2607 0.3629 1
Ca Ca11 1 0.5754 0.6621 0.3500 1
Ca Ca12 1 0.6193 0.3174 0.9377 1
Ca Ca13 1 0.8120 0.7675 0.6705 1
Ca Ca14 1 0.8640 0.7684 0.0962 1
Ca Ca15 1 0.9190 0.3150 0.1226 1
Mg Mg16 1 0.3902 0.2490 0.1079 1
Mg Mg17 1 0.6025 0.7271 0.8793 1
Si Si18 1 0.2037 0.4427 0.7174 1
Si Si19 1 0.2166 0.9625 0.2142 1
Si Si20 1 0.2527 0.5019 0.2138 1
Si Si21 1 0.3686 0.9899 0.7458 1
Si Si22 1 0.6594 0.9688 0.7347 1
Si Si23 1 0.7238 0.0436 0.2207 1
Si Si24 1 0.7635 0.5474 0.3019 1
Si Si25 1 0.7790 0.5095 0.7274 1
Cl Cl26 1 0.4191 0.4366 0.5068 1
Cl Cl27 1 0.4799 0.4754 0.9588 1
Cl Cl28 1 0.6147 0.0813 0.0859 1
Cl Cl29 1 0.9984 0.0523 0.0033 1
O O30 1 0.0201 0.9421 0.6674 1
O O31 1 0.0782 0.8103 0.0321 1
O O32 1 0.0792 0.9913 0.2814 1
O O33 1 0.1432 0.4340 0.0599 1
O O34 1 0.1500 0.4476 0.5821 1
O O35 1 0.1531 0.4821 0.3228 1
O O36 1 0.1833 0.2665 0.6686 1
O O37 1 0.2412 0.7947 0.6704 1
O O38 1 0.2645 0.8208 0.1755 1
O O39 1 0.3218 0.1093 0.1823 1
O O40 1 0.3306 0.4020 0.2041 1
O O41 1 0.3328 0.0802 0.4006 1
O O42 1 0.3484 0.0985 0.8997 1
O O43 1 0.3724 0.6141 0.8247 1
O O44 1 0.3905 0.0683 0.6502 1
O O45 1 0.3941 0.6905 0.2755 1
O O46 1 0.5384 0.0250 0.7970 1
O O47 1 0.5795 0.8564 0.5587 1
O O48 1 0.6076 0.3912 0.1637 1
O O49 1 0.6109 0.0234 0.3137 1
O O50 1 0.6290 0.8280 0.7698 1
O O51 1 0.6367 0.3330 0.5955 1
O O52 1 0.6888 0.8604 0.0969 1
O O53 1 0.6938 0.5615 0.4381 1
O O54 1 0.7273 0.6370 0.8256 1
O O55 1 0.8128 0.7241 0.3165 1
O O56 1 0.8309 0.1139 0.8064 1
O O57 1 0.8454 0.3820 0.9814 1
O O58 1 0.8524 0.5416 0.0705 1
O O59 1 0.8879 0.5060 0.3114 1
O O60 1 0.8913 0.2010 0.2910 1
O O61 1 0.9151 0.6109 0.6793 1
] | 0.746 | 0.2645 |
MP | TbH7C4O11 | data_[Tb4H28C16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.8388]
_cell_length_b [8.8388]
_cell_length_c [13.0088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [TbH7C4O11]
_chemical_formula_sum '[Tb4 H28 C16 O44]'
_cell_volume [1016.2986]
_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
[
Tb Tb0 4 0.0000 0.5000 0.4649 1
H H1 8 0.0122 0.4113 0.2316 1
H H2 8 0.0238 0.1970 0.6825 1
H H3 8 0.0643 0.8130 0.7956 1
H H4 4 0.0000 0.0000 0.2642 1
C C5 8 0.2066 0.2260 0.0531 1
C C6 8 0.2176 0.2255 0.5488 1
O O7 8 0.0353 0.8684 0.7305 1
O O8 8 0.0909 0.2979 0.0816 1
O O9 8 0.0956 0.2931 0.5739 1
O O10 8 0.1154 0.7315 0.8996 1
O O11 8 0.1218 0.7194 0.4006 1
O O12 4 0.0000 0.5000 0.2758 1
] | 3.558 | 0.5892 |
MP | TlAuF6 | data_[Tl8Au8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.9258]
_cell_length_b [5.9258]
_cell_length_c [28.5124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [TlAuF6]
_chemical_formula_sum '[Tl8 Au8 F48]'
_cell_volume [1001.2072]
_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
[
Tl Tl0 8 0.1607 0.6703 0.4837 1
Au Au1 8 0.0088 0.1788 0.1175 1
F F2 8 0.0157 0.5646 0.6614 1
F F3 8 0.0345 0.1767 0.8315 1
F F4 8 0.0372 0.9126 0.0769 1
F F5 8 0.0402 0.6350 0.9994 1
F F6 8 0.1598 0.3322 0.3194 1
F F7 4 0.0666 0.9334 0.7500 1
F F8 4 0.1674 0.1674 0.0000 1
] | 1.527 | 0.3973 |
MP | V2OF5 | data_[V16O8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.9171]
_cell_length_b [6.9177]
_cell_length_c [17.6289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1284]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [V2OF5]
_chemical_formula_sum '[V16 O8 F40]'
_cell_volume [843.5425]
_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
[
V V0 4 0.0136 0.4995 0.5861 1
V V1 4 0.4909 0.4999 0.6553 1
V V2 4 0.4992 0.0090 0.4054 1
V V3 4 0.4994 0.4861 0.3361 1
O O4 4 0.2966 0.5000 0.0967 1
O O5 4 0.4984 0.2034 0.3467 1
F F6 4 0.0009 0.3279 0.4966 1
F F7 4 0.0018 0.2858 0.1602 1
F F8 4 0.0023 0.2857 0.6601 1
F F9 4 0.1716 0.0008 0.7467 1
F F10 4 0.2131 0.0021 0.9103 1
F F11 4 0.2187 0.0002 0.0927 1
F F12 4 0.2843 0.4981 0.4101 1
F F13 4 0.3222 0.4994 0.2484 1
F F14 4 0.4985 0.2191 0.8427 1
F F15 4 0.4994 0.1775 0.4984 1
] | 1.708 | 0.4209 |
MP | In3AsSe3 | data_[In6As2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.2463]
_cell_length_b [17.0917]
_cell_length_c [6.1301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [In3AsSe3]
_chemical_formula_sum '[In6 As2 Se6]'
_cell_volume [444.8969]
_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
[
In In0 2 0.0000 0.4368 0.9905 1
In In1 2 0.0000 0.6942 0.9975 1
In In2 2 0.0000 0.9339 0.9922 1
As As3 2 0.0000 0.5657 0.7486 1
Se Se4 2 0.0000 0.0661 0.7612 1
Se Se5 2 0.0000 0.3045 0.7659 1
Se Se6 2 0.0000 0.8134 0.7441 1
] | 0.394 | 0.1748 |
MP | LiVP4O13 | data_[Li2V2P8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [5.0634]
_cell_length_b [7.8782]
_cell_length_c [14.3644]
_cell_angle_alpha [83.8225]
_cell_angle_beta [85.3821]
_cell_angle_gamma [81.5102]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVP4O13]
_chemical_formula_sum '[Li2 V2 P8 O26]'
_cell_volume [562.2115]
_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 1 0.4997 0.4989 0.5029 1
Li Li1 1 0.9952 0.6013 0.0152 1
V V2 1 0.4202 0.0602 0.2585 1
V V3 1 0.5712 0.9372 0.7366 1
P P4 1 0.0058 0.1013 0.8419 1
P P5 1 0.1330 0.7711 0.6357 1
P P6 1 0.2949 0.6719 0.2987 1
P P7 1 0.3470 0.5827 0.8106 1
P P8 1 0.6384 0.4208 0.1842 1
P P9 1 0.6923 0.3258 0.7046 1
P P10 1 0.8557 0.2300 0.3585 1
P P11 1 0.9824 0.8858 0.1599 1
O O12 1 0.0158 0.7456 0.2541 1
O O13 1 0.0631 0.7985 0.0741 1
O O14 1 0.1525 0.1474 0.3485 1
O O15 1 0.1545 0.6268 0.7262 1
O O16 1 0.1607 0.0234 0.1807 1
O O17 1 0.1972 0.5716 0.9024 1
O O18 1 0.2301 0.6928 0.5481 1
O O19 1 0.2789 0.5388 0.3781 1
O O20 1 0.3037 0.0250 0.8278 1
O O21 1 0.3063 0.9084 0.6602 1
O O22 1 0.4157 0.8346 0.3169 1
O O23 1 0.4429 0.2847 0.1968 1
O O24 1 0.4695 0.6014 0.2081 1
O O25 1 0.5040 0.3964 0.7926 1
O O26 1 0.5548 0.7107 0.7950 1
O O27 1 0.5749 0.1648 0.6823 1
O O28 1 0.6815 0.0922 0.3344 1
O O29 1 0.6874 0.9676 0.1689 1
O O30 1 0.7153 0.4582 0.6249 1
O O31 1 0.7649 0.3056 0.4471 1
O O32 1 0.7858 0.4488 0.0928 1
O O33 1 0.8332 0.3736 0.2682 1
O O34 1 0.8357 0.8525 0.6424 1
O O35 1 0.8364 0.9640 0.8116 1
O O36 1 0.9152 0.1655 0.9329 1
O O37 1 0.9654 0.2535 0.7526 1
] | 0.999 | 0.3147 |
MP | FeSb6(Pb2Se7)2 | data_[Fe2Sb12Pb8Se28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.1460]
_cell_length_b [20.1550]
_cell_length_c [16.8416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSb6(Pb2Se7)2]
_chemical_formula_sum '[Fe2 Sb12 Pb8 Se28]'
_cell_volume [1406.5105]
_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 0.5000 0.0000 0.0000 1
Sb Sb1 4 0.0654 0.0658 0.1810 1
Sb Sb2 4 0.0913 0.6601 0.1334 1
Sb Sb3 4 0.0952 0.5494 0.8972 1
Pb Pb4 4 0.4523 0.2365 0.5645 1
Pb Pb5 4 0.4721 0.1346 0.8102 1
Se Se6 4 0.0209 0.5433 0.5929 1
Se Se7 4 0.0436 0.6625 0.8189 1
Se Se8 4 0.0629 0.7269 0.5563 1
Se Se9 4 0.4131 0.2029 0.2719 1
Se Se10 4 0.4456 0.0986 0.4945 1
Se Se11 4 0.4713 0.0034 0.7154 1
Se Se12 4 0.4868 0.6050 0.4220 1
] | 0.21 | 0.1121 |
MP | CsNd(PO3)4 | data_[Cs2Nd2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2311]
_cell_length_b [9.3168]
_cell_length_c [8.9133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6026]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CsNd(PO3)4]
_chemical_formula_sum '[Cs2 Nd2 P8 O24]'
_cell_volume [592.0789]
_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
[
Cs Cs0 2 0.1693 0.8272 0.1734 1
Nd Nd1 2 0.2999 0.9925 0.6977 1
P P2 2 0.1446 0.3650 0.5421 1
P P3 2 0.1916 0.4189 0.2260 1
P P4 2 0.4166 0.2177 0.0714 1
P P5 2 0.4394 0.6019 0.6238 1
O O6 2 0.0103 0.9631 0.8171 1
O O7 2 0.0430 0.9368 0.4927 1
O O8 2 0.1618 0.2293 0.6329 1
O O9 2 0.2240 0.2914 0.1099 1
O O10 2 0.2241 0.3330 0.3864 1
O O11 2 0.2879 0.4779 0.6367 1
O O12 2 0.3437 0.5294 0.2316 1
O O13 2 0.3481 0.7456 0.5939 1
O O14 2 0.3608 0.1448 0.9225 1
O O15 2 0.4245 0.8236 0.9075 1
O O16 2 0.4250 0.0479 0.4727 1
O O17 2 0.4527 0.0935 0.2002 1
] | 5.279 | 0.6868 |
MP | Rb3TlO3 | data_[Rb12Tl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9439]
_cell_length_b [7.2796]
_cell_length_c [11.7350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3TlO3]
_chemical_formula_sum '[Rb12 Tl4 O12]'
_cell_volume [676.9448]
_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 4 0.0629 0.1315 0.6559 1
Rb Rb1 4 0.3547 0.1771 0.4225 1
Rb Rb2 4 0.3690 0.6988 0.3102 1
Tl Tl3 4 0.1665 0.5931 0.5692 1
O O4 4 0.1084 0.0392 0.8952 1
O O5 4 0.2594 0.6350 0.0375 1
O O6 4 0.3107 0.0655 0.1957 1
] | 1.461 | 0.3882 |
MP | SrLaTa2(NO)3 | data_[Sr2La2Ta4N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7237]
_cell_length_b [5.7332]
_cell_length_c [8.2324]
_cell_angle_alpha [89.9767]
_cell_angle_beta [89.9544]
_cell_angle_gamma [88.8975]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrLaTa2(NO)3]
_chemical_formula_sum '[Sr2 La2 Ta4 N6 O6]'
_cell_volume [270.0989]
_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 1 0.0031 0.0165 0.7527 1
Sr Sr1 1 0.5061 0.4862 0.2576 1
La La2 1 0.0060 0.9805 0.2540 1
La La3 1 0.5006 0.5303 0.7588 1
Ta Ta4 1 0.0079 0.5104 0.5123 1
Ta Ta5 1 0.4962 0.9945 0.5095 1
Ta Ta6 1 0.5096 0.0113 0.0099 1
Ta Ta7 1 0.9967 0.4905 0.0121 1
N N8 1 0.0453 0.4947 0.2449 1
N N9 1 0.2318 0.7689 0.5156 1
N N10 1 0.4288 0.0188 0.2446 1
N N11 1 0.5455 0.9733 0.7451 1
N N12 1 0.7765 0.2197 0.0195 1
N N13 1 0.9268 0.5067 0.7442 1
O O14 1 0.2213 0.7740 0.9706 1
O O15 1 0.2770 0.2818 0.9564 1
O O16 1 0.2840 0.2812 0.5361 1
O O17 1 0.7198 0.7239 0.0296 1
O O18 1 0.7296 0.7261 0.4619 1
O O19 1 0.7877 0.2109 0.4648 1
] | 1.156 | 0.3419 |
MP | NaSr2ReO6 | data_[Na4Sr8Re4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2154]
_cell_length_b [8.2154]
_cell_length_c [8.2154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaSr2ReO6]
_chemical_formula_sum '[Na4 Sr8 Re4 O24]'
_cell_volume [554.4824]
_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 0.0000 0.0000 0.5000 1
Sr Sr1 8 0.2500 0.2500 0.2500 1
Re Re2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2306 1
] | 1.773 | 0.4289 |
MP | Li4GeO4 | data_[Li16Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.8796]
_cell_length_b [7.4325]
_cell_length_c [6.1384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Li4GeO4]
_chemical_formula_sum '[Li16 Ge4 O16]'
_cell_volume [359.4944]
_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 8 0.1479 0.2733 0.7500 1
Li Li1 8 0.1619 0.0000 0.0000 1
Ge Ge2 4 0.0000 0.3387 0.2500 1
O O3 8 0.0000 0.2037 0.0075 1
O O4 8 0.1945 0.4613 0.2500 1
] | 4.096 | 0.6236 |
MP | PCl2OF | data_[P4Cl8O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
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 [P2_1/c]
_cell_length_a [10.0314]
_cell_length_b [5.7609]
_cell_length_c [9.7785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PCl2OF]
_chemical_formula_sum '[P4 Cl8 O4 F4]'
_cell_volume [507.6482]
_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 0.2257 0.1314 0.0494 1
Cl Cl1 4 0.1971 0.5867 0.3812 1
Cl Cl2 4 0.4164 0.2029 0.5982 1
O O3 4 0.2138 0.0286 0.1808 1
F F4 4 0.1084 0.1741 0.4665 1
] | 5.006 | 0.6734 |
MP | Ga2PbS4 | data_[Ga64Pb32S128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.3126]
_cell_length_b [20.6960]
_cell_length_c [21.1901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ga2PbS4]
_chemical_formula_sum '[Ga64 Pb32 S128]'
_cell_volume [5399.7029]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 32 0.0016 0.1367 0.6253 1
Ga Ga1 32 0.0398 0.1798 0.1249 1
Pb Pb2 16 0.0000 0.0000 0.2464 1
Pb Pb3 8 0.0000 0.0000 0.0000 1
Pb Pb4 8 0.0000 0.0000 0.5000 1
S S5 32 0.1096 0.0461 0.3739 1
S S6 32 0.1212 0.2190 0.3740 1
S S7 32 0.1241 0.1250 0.2069 1
S S8 32 0.1242 0.1251 0.5428 1
] | 2.272 | 0.4837 |
MP | LiB13C2 | data_[Li4B52C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6752]
_cell_length_b [10.8399]
_cell_length_c [8.0428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiB13C2]
_chemical_formula_sum '[Li4 B52 C8]'
_cell_volume [494.7828]
_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 0.0000 0.2500 0.3120 1
B B1 16 0.1641 0.0683 0.1553 1
B B2 16 0.2486 0.0708 0.9528 1
B B3 8 0.0000 0.0745 0.8179 1
B B4 8 0.0000 0.1661 0.0168 1
B B5 4 0.0000 0.2500 0.6408 1
C C6 8 0.0000 0.1188 0.6259 1
] | 2.645 | 0.5186 |
MP | Na2MgH4(SO4)2 | data_[Na2Mg1H4S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
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 [5.2430]
_cell_length_b [5.9845]
_cell_length_c [7.5884]
_cell_angle_alpha [100.2200]
_cell_angle_beta [109.3816]
_cell_angle_gamma [106.8870]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na2MgH4(SO4)2]
_chemical_formula_sum '[Na2 Mg1 H4 S2 O8]'
_cell_volume [204.7939]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.3292 0.0009 0.6686 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
H H2 2 0.1585 0.0531 0.2114 1
H H3 2 0.2744 0.2422 0.1075 1
S S4 2 0.0700 0.3905 0.7375 1
O O5 2 0.1288 0.2110 0.8558 1
O O6 2 0.1548 0.3109 0.5637 1
O O7 2 0.2685 0.7029 0.3632 1
O O8 2 0.3294 0.2040 0.2347 1
] | 5.066 | 0.6764 |
MP | Mn(C2N3)2 | data_[Mn2C8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.2615]
_cell_length_b [7.4434]
_cell_length_c [7.5212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Mn(C2N3)2]
_chemical_formula_sum '[Mn2 C8 N12]'
_cell_volume [350.5430]
_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
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
C C1 8 0.2388 0.3537 0.1510 1
N N2 8 0.2106 0.9057 0.2075 1
N N3 4 0.1731 0.2864 0.0000 1
] | 0.179 | 0.0997 |
MP | NaCaTaTiO6 | data_[Na2Ca2Ta2Ti2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.4565]
_cell_length_b [5.5506]
_cell_length_c [9.4865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [NaCaTaTiO6]
_chemical_formula_sum '[Na2 Ca2 Ta2 Ti2 O12]'
_cell_volume [234.8251]
_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 2 0.7457 0.2261 0.7501 1
Ca Ca1 2 0.2628 0.2950 0.2500 1
Ta Ta2 2 0.5062 0.2440 0.0002 1
Ti Ti3 2 0.0094 0.2450 0.5030 1
O O4 2 0.1733 0.2677 0.7481 1
O O5 2 0.2493 0.0377 0.0432 1
O O6 2 0.3147 0.4699 0.5379 1
O O7 2 0.6638 0.0427 0.4556 1
O O8 2 0.7411 0.4690 0.9610 1
O O9 2 0.8337 0.2333 0.2509 1
] | 2.559 | 0.5109 |
MP | Rb2Te(H6O5)2 | data_[Rb4Te2H24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1563]
_cell_length_b [8.4342]
_cell_length_c [9.4552]
_cell_angle_alpha [101.9517]
_cell_angle_beta [98.0920]
_cell_angle_gamma [94.2276]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Te(H6O5)2]
_chemical_formula_sum '[Rb4 Te2 H24 O20]'
_cell_volume [549.6360]
_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 0.0607 0.8684 0.2922 1
Rb Rb1 2 0.4389 0.4618 0.7961 1
Te Te2 2 0.1321 0.4285 0.3878 1
H H3 2 0.0883 0.6181 0.9378 1
H H4 2 0.1368 0.7600 0.5907 1
H H5 2 0.1693 0.5731 0.0873 1
H H6 2 0.1924 0.8634 0.8220 1
H H7 2 0.2170 0.2959 0.0541 1
H H8 2 0.2879 0.8497 0.9785 1
H H9 2 0.2888 0.1377 0.9622 1
H H10 2 0.3210 0.1689 0.5269 1
H H11 2 0.3906 0.1425 0.3057 1
H H12 2 0.4028 0.0493 0.6277 1
H H13 2 0.4134 0.6418 0.4988 1
H H14 2 0.4961 0.9454 0.8151 1
O O15 2 0.0436 0.7807 0.6592 1
O O16 2 0.0948 0.4450 0.5994 1
O O17 2 0.1194 0.4286 0.1872 1
O O18 2 0.2004 0.6427 0.0184 1
O O19 2 0.2812 0.2556 0.9689 1
O O20 2 0.2816 0.6496 0.4494 1
O O21 2 0.2858 0.0906 0.5862 1
O O22 2 0.2911 0.9191 0.9069 1
O O23 2 0.3515 0.3205 0.4176 1
O O24 2 0.4204 0.0329 0.2553 1
] | 3.025 | 0.5502 |
MP | Li3FeOF4 | data_[Li6Fe2O2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9124]
_cell_length_b [3.7490]
_cell_length_c [6.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3FeOF4]
_chemical_formula_sum '[Li6 Fe2 O2 F8]'
_cell_volume [187.9603]
_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 0.1558 0.0000 0.6301 1
Li Li1 2 0.2940 0.5000 0.4261 1
Li Li2 2 0.3535 0.0000 0.1782 1
Fe Fe3 2 0.4676 0.5000 0.9847 1
O O4 2 0.4402 0.0000 0.9936 1
F F5 2 0.0535 0.0000 0.7937 1
F F6 2 0.2062 0.5000 0.6157 1
F F7 2 0.2373 0.0000 0.3222 1
F F8 2 0.4125 0.5000 0.2564 1
] | 2.392 | 0.4954 |
MP | NdPb6F15 | data_[Nd2Pb12F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.2325]
_cell_length_b [4.2159]
_cell_length_c [24.6219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NdPb6F15]
_chemical_formula_sum '[Nd2 Pb12 F30]'
_cell_volume [746.8309]
_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 2 0.2438 0.0000 0.8403 1
Pb Pb1 2 0.0868 0.5000 0.7055 1
Pb Pb2 2 0.1403 0.0000 0.4202 1
Pb Pb3 2 0.2152 0.5000 0.1348 1
Pb Pb4 2 0.3508 0.5000 0.5630 1
Pb Pb5 2 0.4295 0.0000 0.2771 1
Pb Pb6 2 0.4608 0.5000 0.9849 1
F F7 2 0.0319 0.5000 0.5995 1
F F8 2 0.0398 0.0000 0.0999 1
F F9 2 0.0695 0.5000 0.8374 1
F F10 2 0.1070 0.0000 0.3121 1
F F11 2 0.1369 0.5000 0.0153 1
F F12 2 0.1744 0.0000 0.5262 1
F F13 2 0.2151 0.0000 0.7420 1
F F14 2 0.2519 0.5000 0.2382 1
F F15 2 0.2769 0.0000 0.9397 1
F F16 2 0.3175 0.5000 0.4547 1
F F17 2 0.3691 0.5000 0.7877 1
F F18 2 0.3773 0.5000 0.6651 1
F F19 2 0.3986 0.0000 0.1715 1
F F20 2 0.4237 0.5000 0.8874 1
F F21 2 0.4623 0.0000 0.3830 1
] | 4.41 | 0.6418 |
MP | Ba2Gd2Si4O13 | data_[Ba8Gd8Si16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.0572]
_cell_length_b [5.2750]
_cell_length_c [17.7182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Gd2Si4O13]
_chemical_formula_sum '[Ba8 Gd8 Si16 O52]'
_cell_volume [1184.4786]
_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
[
Ba Ba0 8 0.1626 0.4961 0.8330 1
Gd Gd1 8 0.1148 0.4887 0.0842 1
Si Si2 8 0.0622 0.0445 0.6835 1
Si Si3 8 0.1186 0.0338 0.4564 1
O O4 8 0.0189 0.1427 0.9001 1
O O5 8 0.0714 0.3233 0.4625 1
O O6 8 0.0809 0.2577 0.1889 1
O O7 8 0.1565 0.1010 0.0406 1
O O8 8 0.1643 0.7738 0.1930 1
O O9 8 0.2064 0.9584 0.9041 1
O O10 4 0.0000 0.1443 0.7500 1
] | 0.122 | 0.0749 |
MP | FeB18H42C8(SN)2 | data_[Fe4B72H168C32S8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
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 [C2/c]
_cell_length_a [19.1954]
_cell_length_b [15.8701]
_cell_length_c [12.2156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.1585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeB18H42C8(SN)2]
_chemical_formula_sum '[Fe4 B72 H168 C32 S8 N8]'
_cell_volume [2885.4726]
_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 0.2500 0.2500 0.0000 1
B B1 8 0.1503 0.3227 0.0017 1
B B2 8 0.1509 0.1964 0.6550 1
B B3 8 0.1517 0.1784 0.8043 1
B B4 8 0.1520 0.3006 0.1395 1
B B5 8 0.1905 0.1022 0.7524 1
B B6 8 0.1908 0.3998 0.1315 1
B B7 8 0.2473 0.3475 0.2941 1
B B8 8 0.2475 0.2379 0.2678 1
B B9 8 0.2479 0.3789 0.0625 1
H H10 8 0.0019 0.4546 0.8600 1
H H11 8 0.0022 0.0455 0.6437 1
H H12 8 0.0350 0.3460 0.3998 1
H H13 8 0.0361 0.1543 0.1712 1
H H14 8 0.0654 0.0424 0.4684 1
H H15 8 0.0662 0.4575 0.1625 1
H H16 8 0.0821 0.2067 0.5376 1
H H17 8 0.0825 0.1755 0.7852 1
H H18 8 0.0831 0.3241 0.8804 1
H H19 8 0.0854 0.2915 0.1286 1
H H20 8 0.1001 0.1542 0.3595 1
H H21 8 0.1003 0.3458 0.3401 1
H H22 8 0.1042 0.4752 0.8086 1
H H23 8 0.1046 0.0247 0.8996 1
H H24 8 0.1198 0.4250 0.4615 1
H H25 8 0.1205 0.0751 0.2779 1
H H26 8 0.1470 0.0394 0.6956 1
H H27 8 0.1496 0.4644 0.1027 1
H H28 8 0.2485 0.0689 0.0055 1
H H29 8 0.2488 0.1875 0.3427 1
H H30 8 0.2494 0.3743 0.3881 1
C C31 8 0.0452 0.0040 0.3785 1
C C32 8 0.0454 0.4958 0.2116 1
C C33 8 0.0690 0.3851 0.3723 1
C C34 8 0.0693 0.1148 0.2655 1
S S35 8 0.1740 0.2953 0.7712 1
N N36 4 0.0000 0.0592 0.2500 1
N N37 4 0.0000 0.4405 0.2500 1
] | 0.553 | 0.219 |
MP | Li4FeS3 | data_[Li32Fe8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.6496]
_cell_length_b [12.4749]
_cell_length_c [11.4449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li4FeS3]
_chemical_formula_sum '[Li32 Fe8 S24]'
_cell_volume [1234.9269]
_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
[
Li Li0 8 0.0442 0.0082 0.1249 1
Li Li1 8 0.0642 0.7119 0.3022 1
Li Li2 8 0.1572 0.6773 0.0060 1
Li Li3 8 0.2084 0.1398 0.6763 1
Fe Fe4 8 0.1971 0.0591 0.3510 1
S S5 8 0.0741 0.5951 0.8223 1
S S6 8 0.1472 0.6228 0.4886 1
S S7 8 0.2086 0.1595 0.1890 1
] | 0.832 | 0.2826 |
MP | Bi4S3N2 | data_[Bi16S12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8911]
_cell_length_b [11.0910]
_cell_length_c [10.8807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Bi4S3N2]
_chemical_formula_sum '[Bi16 S12 N8]'
_cell_volume [831.6001]
_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
[
Bi Bi0 8 0.1914 0.0582 0.4077 1
Bi Bi1 4 0.0955 0.2500 0.6853 1
Bi Bi2 4 0.2336 0.2500 0.0433 1
S S3 8 0.1102 0.5740 0.1300 1
S S4 4 0.0369 0.7500 0.7286 1
N N5 8 0.0540 0.6214 0.4549 1
] | 0.921 | 0.3001 |
MP | Bi2MoO6 | data_[Bi8Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.4466]
_cell_length_b [16.8993]
_cell_length_c [5.4640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Bi2MoO6]
_chemical_formula_sum '[Bi8 Mo4 O24]'
_cell_volume [502.9298]
_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
[
Bi Bi0 8 0.0000 0.1734 0.4753 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0000 0.1097 0.0809 1
O O3 8 0.2500 0.0202 0.7500 1
O O4 8 0.2500 0.2489 0.7500 1
] | 0.519 | 0.2101 |
MP | BaGdCuTe3 | data_[Ba4Gd4Cu4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4984]
_cell_length_b [14.8921]
_cell_length_c [11.5143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaGdCuTe3]
_chemical_formula_sum '[Ba4 Gd4 Cu4 Te12]'
_cell_volume [771.3507]
_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 0.0000 0.2503 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.4665 0.7500 1
Te Te3 8 0.0000 0.3621 0.5625 1
Te Te4 4 0.0000 0.0705 0.7500 1
] | 0.503 | 0.2058 |
MP | BaPb(SO4)2 | data_[Ba2Pb2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.5099]
_cell_length_b [7.1567]
_cell_length_c [8.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaPb(SO4)2]
_chemical_formula_sum '[Ba2 Pb2 S4 O16]'
_cell_volume [346.2192]
_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 0.5000 0.4112 0.3159 1
Pb Pb1 2 0.0000 0.0839 0.6876 1
S S2 2 0.0000 0.4380 0.0636 1
S S3 2 0.5000 0.0623 0.9357 1
O O4 4 0.2191 0.4391 0.5803 1
O O5 4 0.2772 0.0596 0.4204 1
O O6 2 0.0000 0.2965 0.1896 1
O O7 2 0.0000 0.3491 0.9113 1
O O8 2 0.5000 0.1513 0.0871 1
O O9 2 0.5000 0.1995 0.8081 1
] | 4.242 | 0.6322 |
MP | Cs2BrCl | data_[Cs2Br1Cl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.1009]
_cell_length_b [6.1009]
_cell_length_c [4.3205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2BrCl]
_chemical_formula_sum '[Cs2 Br1 Cl1]'
_cell_volume [160.8145]
_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 2 0.0000 0.5000 0.0000 1
Br Br1 1 0.0000 0.0000 0.5000 1
Cl Cl2 1 0.5000 0.5000 0.5000 1
] | 4.463 | 0.6448 |
MP | CsHF2 | data_[Cs4H4F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2392]
_cell_length_b [6.2392]
_cell_length_c [7.9282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [CsHF2]
_chemical_formula_sum '[Cs4 H4 F8]'
_cell_volume [308.6245]
_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 0.0000 0.2500 1
H H1 4 0.0000 0.5000 0.0000 1
F F2 8 0.1308 0.3692 0.0000 1
] | 6.512 | 0.7399 |
MP | BaCaMg14O16 | data_[Ba1Ca1Mg14O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.5290]
_cell_length_b [8.7464]
_cell_length_c [8.9721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [BaCaMg14O16]
_chemical_formula_sum '[Ba1 Ca1 Mg14 O16]'
_cell_volume [355.4072]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Ca Ca1 1 0.0000 0.0000 0.0000 1
Mg Mg2 4 0.0000 0.2611 0.2443 1
Mg Mg3 2 0.5000 0.0000 0.2402 1
Mg Mg4 2 0.5000 0.2579 0.0000 1
Mg Mg5 2 0.5000 0.2644 0.5000 1
Mg Mg6 2 0.5000 0.5000 0.2486 1
Mg Mg7 1 0.0000 0.5000 0.0000 1
Mg Mg8 1 0.0000 0.5000 0.5000 1
O O9 4 0.5000 0.2513 0.2494 1
O O10 2 0.0000 0.0000 0.2335 1
O O11 2 0.0000 0.2669 0.0000 1
O O12 2 0.0000 0.2817 0.5000 1
O O13 2 0.0000 0.5000 0.2444 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 0.596 | 0.2298 |
MP | CrOF | data_[Cr2O2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.0480]
_cell_length_b [3.9499]
_cell_length_c [6.7869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CrOF]
_chemical_formula_sum '[Cr2 O2 F2]'
_cell_volume [81.7111]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.3703 1
O O1 2 0.0000 0.5000 0.4324 1
F F2 2 0.0000 0.5000 0.8151 1
] | 2.552 | 0.5103 |
MP | Na3Cu5O4 | data_[Na12Cu20O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5011]
_cell_length_b [7.0269]
_cell_length_c [13.3402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8118]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Cu5O4]
_chemical_formula_sum '[Na12 Cu20 O16]'
_cell_volume [762.8361]
_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 0.0897 0.1415 0.0819 1
Na Na1 4 0.2614 0.7490 0.0732 1
Na Na2 4 0.3370 0.0791 0.9075 1
Cu Cu3 4 0.0496 0.0827 0.3986 1
Cu Cu4 4 0.0600 0.6645 0.7453 1
Cu Cu5 4 0.3141 0.5420 0.8856 1
Cu Cu6 4 0.4181 0.1873 0.6013 1
Cu Cu7 4 0.4421 0.0507 0.2325 1
O O8 4 0.0061 0.6653 0.6013 1
O O9 4 0.1211 0.6679 0.8925 1
O O10 4 0.3756 0.0541 0.0874 1
O O11 4 0.4892 0.5657 0.1228 1
] | 1.374 | 0.3758 |
MP | Ba4SiP4 | data_[Ba32Si8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [13.1353]
_cell_length_b [13.1353]
_cell_length_c [13.1353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Ba4SiP4]
_chemical_formula_sum '[Ba32 Si8 P32]'
_cell_volume [2266.2923]
_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 0.0934 0.1328 0.6458 1
Ba Ba1 8 0.1459 0.1459 0.1459 1
Si Si2 6 0.0000 0.5000 0.2500 1
Si Si3 2 0.0000 0.0000 0.0000 1
P P4 24 0.1008 0.3914 0.6540 1
P P5 8 0.1015 0.1015 0.8985 1
] | 1.089 | 0.3306 |
MP | Li6Ni5(P2O7)4 | data_[Li12Ni10P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0396]
_cell_length_b [10.5165]
_cell_length_c [12.6964]
_cell_angle_alpha [87.2622]
_cell_angle_beta [73.8387]
_cell_angle_gamma [65.2579]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li6Ni5(P2O7)4]
_chemical_formula_sum '[Li12 Ni10 P16 O56]'
_cell_volume [1049.5983]
_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 0.1075 0.8536 0.9539 1
Li Li1 2 0.1218 0.8459 0.4559 1
Li Li2 2 0.1349 0.4040 0.6643 1
Li Li3 2 0.1372 0.4022 0.1616 1
Li Li4 2 0.1841 0.0044 0.7291 1
Li Li5 1 0.5000 0.5000 0.0000 1
Li Li6 1 0.5000 0.5000 0.5000 1
Ni Ni7 2 0.1016 0.2852 0.8888 1
Ni Ni8 2 0.1025 0.2866 0.3893 1
Ni Ni9 2 0.1895 0.0094 0.2394 1
Ni Ni10 2 0.4925 0.2419 0.9338 1
Ni Ni11 2 0.4981 0.2403 0.4327 1
P P12 2 0.1801 0.7073 0.7086 1
P P13 2 0.1906 0.7079 0.2093 1
P P14 2 0.1939 0.5487 0.8979 1
P P15 2 0.1985 0.5470 0.3973 1
P P16 2 0.2824 0.0466 0.9711 1
P P17 2 0.2882 0.0452 0.4661 1
P P18 2 0.4501 0.1890 0.1884 1
P P19 2 0.4559 0.1893 0.6883 1
O O20 2 0.0608 0.6550 0.2008 1
O O21 2 0.0647 0.6404 0.6957 1
O O22 2 0.0757 0.8582 0.7664 1
O O23 2 0.0781 0.6842 0.9709 1
O O24 2 0.0783 0.6837 0.4686 1
O O25 2 0.0894 0.4800 0.8684 1
O O26 2 0.0971 0.4771 0.3652 1
O O27 2 0.1030 0.8570 0.2696 1
O O28 2 0.1328 0.0517 0.9319 1
O O29 2 0.1417 0.0500 0.4191 1
O O30 2 0.2697 0.1944 0.2386 1
O O31 2 0.2715 0.2142 0.7408 1
O O32 2 0.2778 0.1941 0.9792 1
O O33 2 0.2789 0.1939 0.4767 1
O O34 2 0.2845 0.6046 0.7882 1
O O35 2 0.2934 0.5985 0.2869 1
O O36 2 0.2943 0.9648 0.5680 1
O O37 2 0.2985 0.9654 0.0737 1
O O38 2 0.3132 0.6955 0.6007 1
O O39 2 0.3208 0.6918 0.0989 1
O O40 2 0.3359 0.4499 0.9431 1
O O41 2 0.3366 0.4496 0.4465 1
O O42 2 0.4395 0.8263 0.2310 1
O O43 2 0.4477 0.2943 0.1011 1
O O44 2 0.4524 0.9659 0.8759 1
O O45 2 0.4545 0.8112 0.7306 1
O O46 2 0.4620 0.9672 0.3722 1
O O47 2 0.4714 0.2881 0.5986 1
] | 3.481 | 0.5839 |
MP | AlSb2(TeCl2)2 | data_[Al8Sb16Te16Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8549]
_cell_length_b [13.7228]
_cell_length_c [18.5654]
_cell_angle_alpha [77.6271]
_cell_angle_beta [88.0945]
_cell_angle_gamma [87.9636]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlSb2(TeCl2)2]
_chemical_formula_sum '[Al8 Sb16 Te16 Cl32]'
_cell_volume [2450.0096]
_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
[
Al Al0 2 0.0066 0.2520 0.1851 1
Al Al1 2 0.0212 0.7581 0.1403 1
Al Al2 2 0.4706 0.4827 0.6685 1
Al Al3 2 0.4765 0.0038 0.6620 1
Sb Sb4 2 0.0377 0.2234 0.6161 1
Sb Sb5 2 0.1186 0.7363 0.5833 1
Sb Sb6 2 0.1861 0.9530 0.5351 1
Sb Sb7 2 0.1922 0.4857 0.4677 1
Sb Sb8 2 0.2953 0.2362 0.0042 1
Sb Sb9 2 0.3164 0.7570 0.9478 1
Sb Sb10 2 0.3366 0.0167 0.0629 1
Sb Sb11 2 0.4335 0.4935 0.1041 1
Te Te12 2 0.0558 0.4682 0.6095 1
Te Te13 2 0.0570 0.9845 0.3941 1
Te Te14 2 0.1523 0.2477 0.4698 1
Te Te15 2 0.2247 0.7136 0.4412 1
Te Te16 2 0.3047 0.5146 0.9644 1
Te Te17 2 0.3759 0.9821 0.9157 1
Te Te18 2 0.4348 0.2589 0.1339 1
Te Te19 2 0.4581 0.7318 0.0832 1
Cl Cl20 2 0.0417 0.3653 0.0868 1
Cl Cl21 2 0.0526 0.8694 0.0390 1
Cl Cl22 2 0.0664 0.1091 0.1620 1
Cl Cl23 2 0.0935 0.6163 0.1201 1
Cl Cl24 2 0.1218 0.2826 0.2742 1
Cl Cl25 2 0.1337 0.7960 0.2278 1
Cl Cl26 2 0.1932 0.2430 0.8318 1
Cl Cl27 2 0.2072 0.7486 0.7842 1
Cl Cl28 2 0.2675 0.0299 0.6974 1
Cl Cl29 2 0.3173 0.5386 0.3020 1
Cl Cl30 2 0.3539 0.5029 0.7649 1
Cl Cl31 2 0.3862 0.9660 0.2582 1
Cl Cl32 2 0.4012 0.3566 0.6297 1
Cl Cl33 2 0.4538 0.6137 0.5805 1
Cl Cl34 2 0.4870 0.8964 0.4435 1
Cl Cl35 2 0.4982 0.8520 0.6500 1
] | 1.043 | 0.3226 |
MP | KFeCo3(PO4)3 | data_[K4Fe4Co12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
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 [Pnnm]
_cell_length_a [9.7910]
_cell_length_b [16.8208]
_cell_length_c [6.2297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [KFeCo3(PO4)3]
_chemical_formula_sum '[K4 Fe4 Co12 P12 O48]'
_cell_volume [1025.9808]
_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 4 0.2048 0.5350 0.5000 1
Fe Fe1 4 0.0123 0.6392 0.0000 1
Co Co2 8 0.2489 0.7979 0.2490 1
Co Co3 4 0.0343 0.0908 0.5000 1
P P4 4 0.0424 0.1655 0.0000 1
P P5 4 0.0433 0.7175 0.5000 1
P P6 4 0.2108 0.4632 0.0000 1
O O7 8 0.0871 0.1207 0.2020 1
O O8 8 0.0986 0.6782 0.2948 1
O O9 8 0.1662 0.4115 0.1979 1
O O10 4 0.1082 0.8043 0.5000 1
O O11 4 0.1146 0.2512 0.0000 1
O O12 4 0.1159 0.2757 0.5000 1
O O13 4 0.1168 0.8227 0.0000 1
O O14 4 0.1319 0.9786 0.5000 1
O O15 4 0.1410 0.5437 0.0000 1
] | 2.36 | 0.4923 |
MP | NaSeO3 | data_[Na16Se16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [22.6685]
_cell_length_b [5.9031]
_cell_length_c [10.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7822]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaSeO3]
_chemical_formula_sum '[Na16 Se16 O48]'
_cell_volume [1373.8350]
_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
[
Na Na0 8 0.1241 0.2745 0.3339 1
Na Na1 8 0.2000 0.2815 0.7161 1
Se Se2 8 0.0542 0.2245 0.6144 1
Se Se3 8 0.1671 0.2211 0.0422 1
O O4 8 0.0527 0.1581 0.4586 1
O O5 8 0.0756 0.4975 0.6439 1
O O6 8 0.1066 0.0613 0.7120 1
O O7 8 0.1857 0.4097 0.9350 1
O O8 8 0.1988 0.0326 0.5232 1
O O9 8 0.1996 0.3178 0.1921 1
] | 0.333 | 0.1557 |
MP | Li5Fe3(OF5)2 | data_[Li5Fe3O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1506]
_cell_length_b [5.5636]
_cell_length_c [8.9404]
_cell_angle_alpha [105.8672]
_cell_angle_beta [90.2123]
_cell_angle_gamma [117.4301]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Fe3(OF5)2]
_chemical_formula_sum '[Li5 Fe3 O2 F10]'
_cell_volume [216.1934]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0094 0.0507 0.6728 1
Li Li1 1 0.5011 0.9467 0.8270 1
Li Li2 1 0.5882 0.0864 0.1669 1
Li Li3 1 0.7170 0.4372 0.5815 1
Li Li4 1 0.9282 0.8992 0.3081 1
Fe Fe5 1 0.2314 0.4645 0.0736 1
Fe Fe6 1 0.2640 0.5303 0.4364 1
Fe Fe7 1 0.7672 0.5432 0.9317 1
O O8 1 0.6480 0.7258 0.1084 1
O O9 1 0.8205 0.2878 0.0257 1
F F10 1 0.1968 0.7503 0.6198 1
F F11 1 0.2111 0.7690 0.9728 1
F F12 1 0.2220 0.7357 0.2947 1
F F13 1 0.2755 0.2623 0.2262 1
F F14 1 0.2773 0.2573 0.5271 1
F F15 1 0.3109 0.2502 0.8719 1
F F16 1 0.6929 0.7394 0.4702 1
F F17 1 0.7246 0.7352 0.7794 1
F F18 1 0.7764 0.2602 0.7243 1
F F19 1 0.8374 0.2686 0.3814 1
] | 1.794 | 0.4314 |
MP | V2(PO4)3 | data_[V4P6O24]
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 [P-1]
_cell_length_a [8.3648]
_cell_length_b [8.3660]
_cell_length_c [8.7050]
_cell_angle_alpha [90.4269]
_cell_angle_beta [117.9158]
_cell_angle_gamma [119.6355]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V2(PO4)3]
_chemical_formula_sum '[V4 P6 O24]'
_cell_volume [444.6577]
_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 0.2097 0.3603 0.5663 1
V V1 2 0.2182 0.8631 0.0811 1
P P2 2 0.0072 0.0316 0.7547 1
P P3 2 0.2766 0.5292 0.2517 1
P P4 2 0.2827 0.7532 0.7443 1
O O5 2 0.0717 0.3602 0.0750 1
O O6 2 0.1049 0.7503 0.5714 1
O O7 2 0.1323 0.9018 0.2326 1
O O8 2 0.1388 0.0172 0.9452 1
O O9 2 0.1559 0.1695 0.3896 1
O O10 2 0.1661 0.1790 0.7087 1
O O11 2 0.2338 0.5226 0.4057 1
O O12 2 0.2616 0.5586 0.7310 1
O O13 2 0.2908 0.8128 0.9171 1
O O14 2 0.3123 0.7217 0.2105 1
O O15 2 0.4762 0.5286 0.2982 1
O O16 2 0.4949 0.0898 0.2304 1
] | 1.077 | 0.3285 |
MP | Na4Al3Si3IO12 | data_[Na8Al6Si6I2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [9.1092]
_cell_length_b [9.1092]
_cell_length_c [9.1092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Na4Al3Si3IO12]
_chemical_formula_sum '[Na8 Al6 Si6 I2 O24]'
_cell_volume [755.8646]
_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 8 0.1995 0.1995 0.1995 1
Al Al1 6 0.0000 0.2500 0.5000 1
Si Si2 6 0.0000 0.5000 0.2500 1
I I3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0499 0.3577 0.6520 1
] | 4.151 | 0.6269 |
MP | CdI2 | data_[Cd25I50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3366]
_cell_length_b [4.3366]
_cell_length_c [184.0340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd25 I50]'
_cell_volume [2997.2166]
_cell_formula_units_Z [25]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.3333 0.6667 0.0500 1
Cd Cd1 1 0.3333 0.6667 0.1300 1
Cd Cd2 1 0.3333 0.6667 0.2100 1
Cd Cd3 1 0.3333 0.6667 0.2900 1
Cd Cd4 1 0.3333 0.6667 0.3700 1
Cd Cd5 1 0.3333 0.6667 0.4500 1
Cd Cd6 1 0.3333 0.6667 0.5300 1
Cd Cd7 1 0.3333 0.6667 0.6100 1
Cd Cd8 1 0.3333 0.6667 0.6900 1
Cd Cd9 1 0.3333 0.6667 0.7700 1
Cd Cd10 1 0.3333 0.6667 0.8500 1
Cd Cd11 1 0.3333 0.6667 0.9300 1
Cd Cd12 1 0.3333 0.6667 0.9700 1
Cd Cd13 1 0.6667 0.3333 0.0100 1
Cd Cd14 1 0.6667 0.3333 0.0900 1
Cd Cd15 1 0.6667 0.3333 0.1700 1
Cd Cd16 1 0.6667 0.3333 0.2500 1
Cd Cd17 1 0.6667 0.3333 0.3300 1
Cd Cd18 1 0.6667 0.3333 0.4100 1
Cd Cd19 1 0.6667 0.3333 0.4900 1
Cd Cd20 1 0.6667 0.3333 0.5700 1
Cd Cd21 1 0.6667 0.3333 0.6500 1
Cd Cd22 1 0.6667 0.3333 0.7300 1
Cd Cd23 1 0.6667 0.3333 0.8100 1
Cd Cd24 1 0.6667 0.3333 0.8900 1
I I25 1 0.0000 0.0000 0.0006 1
I I26 1 0.0000 0.0000 0.0406 1
I I27 1 0.0000 0.0000 0.0806 1
I I28 1 0.0000 0.0000 0.1206 1
I I29 1 0.0000 0.0000 0.1606 1
I I30 1 0.0000 0.0000 0.2006 1
I I31 1 0.0000 0.0000 0.2406 1
I I32 1 0.0000 0.0000 0.2806 1
I I33 1 0.0000 0.0000 0.3206 1
I I34 1 0.0000 0.0000 0.3606 1
I I35 1 0.0000 0.0000 0.4006 1
I I36 1 0.0000 0.0000 0.4406 1
I I37 1 0.0000 0.0000 0.4806 1
I I38 1 0.0000 0.0000 0.5206 1
I I39 1 0.0000 0.0000 0.5606 1
I I40 1 0.0000 0.0000 0.6006 1
I I41 1 0.0000 0.0000 0.6406 1
I I42 1 0.0000 0.0000 0.6806 1
I I43 1 0.0000 0.0000 0.7206 1
I I44 1 0.0000 0.0000 0.7606 1
I I45 1 0.0000 0.0000 0.8006 1
I I46 1 0.0000 0.0000 0.8406 1
I I47 1 0.0000 0.0000 0.8806 1
I I48 1 0.0000 0.0000 0.9206 1
I I49 1 0.0000 0.0000 0.9606 1
I I50 1 0.3333 0.6667 0.0194 1
I I51 1 0.3333 0.6667 0.0994 1
I I52 1 0.3333 0.6667 0.1794 1
I I53 1 0.3333 0.6667 0.2594 1
I I54 1 0.3333 0.6667 0.3394 1
I I55 1 0.3333 0.6667 0.4194 1
I I56 1 0.3333 0.6667 0.4994 1
I I57 1 0.3333 0.6667 0.5794 1
I I58 1 0.3333 0.6667 0.6594 1
I I59 1 0.3333 0.6667 0.7394 1
I I60 1 0.3333 0.6667 0.8194 1
I I61 1 0.3333 0.6667 0.8994 1
I I62 1 0.6667 0.3333 0.0594 1
I I63 1 0.6667 0.3333 0.1394 1
I I64 1 0.6667 0.3333 0.2194 1
I I65 1 0.6667 0.3333 0.2994 1
I I66 1 0.6667 0.3333 0.3794 1
I I67 1 0.6667 0.3333 0.4594 1
I I68 1 0.6667 0.3333 0.5394 1
I I69 1 0.6667 0.3333 0.6194 1
I I70 1 0.6667 0.3333 0.6994 1
I I71 1 0.6667 0.3333 0.7794 1
I I72 1 0.6667 0.3333 0.8594 1
I I73 1 0.6667 0.3333 0.9394 1
I I74 1 0.6667 0.3333 0.9794 1
] | 2.36 | 0.4923 |
MP | NiRu5C17O16 | data_[Ni2Ru10C34O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3603]
_cell_length_b [10.1044]
_cell_length_c [16.2944]
_cell_angle_alpha [85.2059]
_cell_angle_beta [83.3167]
_cell_angle_gamma [63.3779]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiRu5C17O16]
_chemical_formula_sum '[Ni2 Ru10 C34 O32]'
_cell_volume [1367.5231]
_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
[
Ni Ni0 2 0.2744 0.7815 0.3448 1
Ru Ru1 2 0.0058 0.0126 0.7298 1
Ru Ru2 2 0.0215 0.6992 0.3401 1
Ru Ru3 2 0.0503 0.7577 0.1584 1
Ru Ru4 2 0.3209 0.8276 0.1838 1
Ru Ru5 2 0.3218 0.5429 0.2402 1
C C6 2 0.0171 0.0790 0.3618 1
C C7 2 0.0326 0.8487 0.8038 1
C C8 2 0.0705 0.5808 0.1125 1
C C9 2 0.0747 0.4166 0.6926 1
C C10 2 0.1234 0.5847 0.4330 1
C C11 2 0.1333 0.8210 0.0592 1
C C12 2 0.1644 0.7666 0.2585 1
C C13 2 0.1665 0.1863 0.5905 1
C C14 2 0.1693 0.1242 0.8626 1
C C15 2 0.2322 0.9346 0.7100 1
C C16 2 0.2780 0.3770 0.2662 1
C C17 2 0.3129 0.0031 0.1270 1
C C18 2 0.3438 0.7799 0.4420 1
C C19 2 0.4337 0.8392 0.2757 1
C C20 2 0.4559 0.4503 0.1439 1
C C21 2 0.4854 0.2816 0.8817 1
C C22 2 0.4900 0.4766 0.3113 1
O O23 2 0.0200 0.1433 0.4170 1
O O24 2 0.0571 0.7448 0.8468 1
O O25 2 0.0784 0.4770 0.0827 1
O O26 2 0.1333 0.4893 0.7096 1
O O27 2 0.1631 0.8583 0.9924 1
O O28 2 0.1835 0.5101 0.4893 1
O O29 2 0.2549 0.2734 0.2806 1
O O30 2 0.2780 0.1251 0.5448 1
O O31 2 0.3023 0.0564 0.8769 1
O O32 2 0.3125 0.1075 0.0911 1
O O33 2 0.3636 0.3451 0.9201 1
O O34 2 0.3712 0.8812 0.7008 1
O O35 2 0.3909 0.7784 0.5046 1
O O36 2 0.4009 0.5717 0.6492 1
O O37 2 0.4616 0.1398 0.7038 1
O O38 2 0.4659 0.6109 0.9142 1
] | 1.924 | 0.4466 |
MP | CsNiCl3 | data_[Cs2Ni2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.3047]
_cell_length_b [7.3047]
_cell_length_c [5.9820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CsNiCl3]
_chemical_formula_sum '[Cs2 Ni2 Cl6]'
_cell_volume [276.4277]
_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
[
Cs Cs0 2 0.3333 0.6667 0.7500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Cl Cl2 6 0.1498 0.2997 0.2500 1
] | 0.805 | 0.277 |
MP | Sr4P2O | data_[Sr8P4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8350]
_cell_length_b [4.8350]
_cell_length_c [16.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr4P2O]
_chemical_formula_sum '[Sr8 P4 O2]'
_cell_volume [375.1598]
_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 4 0.0000 0.0000 0.3241 1
Sr Sr1 4 0.0000 0.5000 0.0000 1
P P2 4 0.0000 0.0000 0.1352 1
O O3 2 0.0000 0.0000 0.5000 1
] | 1.213 | 0.3511 |
MP | Li2TiCr3O8 | data_[Li2Ti1Cr3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9175]
_cell_length_b [5.9203]
_cell_length_c [6.0055]
_cell_angle_alpha [90.0686]
_cell_angle_beta [119.3909]
_cell_angle_gamma [119.8512]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2TiCr3O8]
_chemical_formula_sum '[Li2 Ti1 Cr3 O8]'
_cell_volume [150.3689]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.5000 1
Li Li1 1 0.5000 0.5000 0.5000 1
Ti Ti2 1 0.0000 0.0000 0.0000 1
Cr Cr3 1 0.0000 0.5000 0.0000 1
Cr Cr4 1 0.5000 0.0000 0.0000 1
Cr Cr5 1 0.5000 0.5000 0.0000 1
O O6 2 0.0194 0.7614 0.7874 1
O O7 2 0.0388 0.2670 0.7938 1
O O8 2 0.4717 0.7231 0.1992 1
O O9 2 0.4748 0.2440 0.2161 1
] | 0.683 | 0.2504 |
MP | Li5TiV3O8 | data_[Li20Ti4V12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5400]
_cell_length_b [8.5696]
_cell_length_c [8.7308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li5TiV3O8]
_chemical_formula_sum '[Li20 Ti4 V12 O32]'
_cell_volume [638.9522]
_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 0.0499 0.0480 0.5451 1
Li Li1 4 0.1119 0.8637 0.3658 1
Li Li2 4 0.1225 0.6131 0.1489 1
Li Li3 4 0.1371 0.3722 0.8876 1
Li Li4 4 0.1943 0.1947 0.6862 1
Ti Ti5 4 0.1208 0.6254 0.6234 1
V V6 4 0.1218 0.1242 0.1172 1
V V7 4 0.1242 0.8695 0.8687 1
V V8 4 0.1266 0.3712 0.3752 1
O O9 4 0.1106 0.8720 0.1183 1
O O10 4 0.1132 0.1231 0.8717 1
O O11 4 0.1241 0.8566 0.6173 1
O O12 4 0.1245 0.1334 0.3626 1
O O13 4 0.1280 0.3897 0.6187 1
O O14 4 0.1288 0.6169 0.3896 1
O O15 4 0.1320 0.6192 0.8557 1
O O16 4 0.1368 0.3760 0.1298 1
] | 0.693 | 0.2527 |
MP | LaAlO3 | data_[La4Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.3883]
_cell_length_b [5.3883]
_cell_length_c [7.6796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [LaAlO3]
_chemical_formula_sum '[La4 Al4 O12]'
_cell_volume [222.9689]
_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 0.0000 0.5000 0.2500 1
Al Al1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2210 0.2790 0.0000 1
O O3 4 0.0000 0.0000 0.2500 1
] | 3.519 | 0.5865 |
MP | Sr(H2N)2 | data_[Sr4H16N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7555]
_cell_length_b [7.7800]
_cell_length_c [6.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr(H2N)2]
_chemical_formula_sum '[Sr4 H16 N8]'
_cell_volume [331.6952]
_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 0.2494 0.6224 0.9984 1
H H1 4 0.0657 0.5343 0.3792 1
H H2 4 0.1078 0.1777 0.2421 1
H H3 4 0.3738 0.2257 0.6721 1
H H4 4 0.4761 0.0884 0.8598 1
N N5 4 0.0239 0.6152 0.2497 1
N N6 4 0.4968 0.1400 0.7262 1
] | 2.342 | 0.4906 |
MP | Nb6(Pb2O5)5 | data_[Nb6Pb10O25]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6942]
_cell_length_b [7.7170]
_cell_length_c [11.0532]
_cell_angle_alpha [89.4080]
_cell_angle_beta [89.9681]
_cell_angle_gamma [89.9763]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb6(Pb2O5)5]
_chemical_formula_sum '[Nb6 Pb10 O25]'
_cell_volume [656.2631]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0022 0.4934 0.9876 1
Nb Nb1 1 0.2482 0.2389 0.7386 1
Nb Nb2 1 0.2565 0.7445 0.2396 1
Nb Nb3 1 0.5004 0.0009 0.4877 1
Nb Nb4 1 0.7369 0.2386 0.7439 1
Nb Nb5 1 0.7562 0.7455 0.2413 1
Pb Pb6 1 0.0014 0.0062 0.9961 1
Pb Pb7 1 0.0031 0.4957 0.4880 1
Pb Pb8 1 0.0050 0.9827 0.4722 1
Pb Pb9 1 0.2319 0.2465 0.2516 1
Pb Pb10 1 0.2560 0.7598 0.7452 1
Pb Pb11 1 0.5004 0.9972 0.9837 1
Pb Pb12 1 0.5020 0.5062 0.5002 1
Pb Pb13 1 0.5063 0.4810 0.9869 1
Pb Pb14 1 0.7406 0.7505 0.7404 1
Pb Pb15 1 0.7664 0.2448 0.2550 1
O O16 1 0.0024 0.7616 0.3131 1
O O17 1 0.0083 0.7169 0.9106 1
O O18 1 0.1894 0.3957 0.8942 1
O O19 1 0.1918 0.5945 0.1139 1
O O20 1 0.2301 0.9638 0.1542 1
O O21 1 0.2596 0.0320 0.8513 1
O O22 1 0.2815 0.5548 0.3756 1
O O23 1 0.2851 0.4454 0.6298 1
O O24 1 0.3046 0.0770 0.6131 1
O O25 1 0.3093 0.9249 0.3900 1
O O26 1 0.4986 0.2915 0.8051 1
O O27 1 0.5007 0.7281 0.8768 1
O O28 1 0.5012 0.2395 0.4274 1
O O29 1 0.5026 0.7678 0.5915 1
O O30 1 0.5028 0.7225 0.2064 1
O O31 1 0.6849 0.0802 0.6175 1
O O32 1 0.6931 0.9267 0.3910 1
O O33 1 0.7162 0.4519 0.6317 1
O O34 1 0.7220 0.5544 0.3746 1
O O35 1 0.7447 0.0355 0.8553 1
O O36 1 0.7721 0.9643 0.1546 1
O O37 1 0.8062 0.4067 0.8938 1
O O38 1 0.8124 0.5982 0.1126 1
O O39 1 0.9973 0.2397 0.7105 1
O O40 1 0.9982 0.2987 0.1174 1
] | 0.686 | 0.2511 |
MP | Rb3TlCl6 | data_[Rb12Tl4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.5028]
_cell_length_b [8.0785]
_cell_length_c [12.9224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3TlCl6]
_chemical_formula_sum '[Rb12 Tl4 Cl24]'
_cell_volume [1340.1931]
_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 4 0.1803 0.0651 0.8849 1
Rb Rb1 4 0.1837 0.5641 0.7370 1
Rb Rb2 4 0.4040 0.0406 0.6412 1
Tl Tl3 2 0.0000 0.0000 0.5000 1
Tl Tl4 2 0.5000 0.0000 0.0000 1
Cl Cl5 4 0.0007 0.6398 0.1876 1
Cl Cl6 4 0.1495 0.2089 0.6051 1
Cl Cl7 4 0.1512 0.6984 0.9934 1
Cl Cl8 4 0.3714 0.6864 0.3505 1
Cl Cl9 4 0.3800 0.5013 0.6223 1
Cl Cl10 4 0.4005 0.2268 0.3991 1
] | 2.429 | 0.4989 |
MP | Li5Fe7O12 | data_[Li10Fe14O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1844]
_cell_length_b [9.0223]
_cell_length_c [9.8734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Fe7O12]
_chemical_formula_sum '[Li10 Fe14 O24]'
_cell_volume [454.1587]
_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 0.2428 0.9182 0.7447 1
Li Li1 4 0.2496 0.0825 0.2555 1
Li Li2 2 0.0000 0.0839 0.5000 1
Fe Fe3 4 0.2424 0.2457 0.7488 1
Fe Fe4 2 0.0000 0.2459 0.0000 1
Fe Fe5 2 0.0000 0.4201 0.5000 1
Fe Fe6 2 0.0000 0.5770 0.0000 1
Fe Fe7 2 0.0000 0.7501 0.5000 1
Fe Fe8 2 0.0000 0.9238 0.0000 1
O O9 4 0.1070 0.7563 0.8776 1
O O10 4 0.1187 0.5914 0.3806 1
O O11 4 0.1194 0.2601 0.3769 1
O O12 4 0.1204 0.0816 0.8684 1
O O13 4 0.1403 0.9027 0.3801 1
O O14 4 0.1431 0.4110 0.8755 1
] | 1.23 | 0.3538 |
MP | Li2Cu3F8 | data_[Li2Cu3F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8252]
_cell_length_b [6.0253]
_cell_length_c [6.0280]
_cell_angle_alpha [61.8169]
_cell_angle_beta [63.9810]
_cell_angle_gamma [61.4121]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cu3F8]
_chemical_formula_sum '[Li2 Cu3 F8]'
_cell_volume [157.4530]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4243 0.8727 0.8652 1
Cu Cu1 1 0.0000 0.0000 0.5000 1
Cu Cu2 1 0.0000 0.5000 0.0000 1
Cu Cu3 1 0.0000 0.5000 0.5000 1
F F4 2 0.2114 0.6184 0.5616 1
F F5 2 0.2218 0.5570 0.1290 1
F F6 2 0.2378 0.0500 0.5949 1
F F7 2 0.2457 0.1388 0.0583 1
] | 0.358 | 0.1637 |
MP | Zn2Ga2S5 | data_[Zn4Ga4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6992]
_cell_length_b [3.6992]
_cell_length_c [30.2607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zn2Ga2S5]
_chemical_formula_sum '[Zn4 Ga4 S10]'
_cell_volume [358.6083]
_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 4 0.0000 0.0000 0.2006 1
Ga Ga1 4 0.3333 0.6667 0.9137 1
S S2 4 0.3333 0.6667 0.4473 1
S S3 4 0.3333 0.6667 0.8405 1
S S4 2 0.3333 0.6667 0.2500 1
] | 0.76 | 0.2675 |
MP | YLuO3 | data_[Y2Lu2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6671]
_cell_length_b [3.6671]
_cell_length_c [12.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YLuO3]
_chemical_formula_sum '[Y2 Lu2 O6]'
_cell_volume [148.4902]
_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
[
Y Y0 2 0.0000 0.0000 0.0000 1
Lu Lu1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.0790 1
O O3 2 0.0000 0.0000 0.2500 1
] | 3.34 | 0.5739 |
MP | ZrFeF6 | data_[Zr3Fe3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6584]
_cell_length_b [5.6584]
_cell_length_c [14.2847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZrFeF6]
_chemical_formula_sum '[Zr3 Fe3 F18]'
_cell_volume [396.0841]
_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
[
Zr Zr0 3 -0.0000 0.0000 0.5000 1
Fe Fe1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0039 0.5752 0.2496 1
] | 3.247 | 0.5671 |
MP | AgP(OF)2 | data_[Ag16P16O32F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [C2/c]
_cell_length_a [11.4706]
_cell_length_b [25.0395]
_cell_length_c [6.3408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgP(OF)2]
_chemical_formula_sum '[Ag16 P16 O32 F32]'
_cell_volume [1650.4555]
_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
[
Ag Ag0 8 0.0863 0.0622 0.5657 1
Ag Ag1 8 0.1636 0.1889 0.3793 1
P P2 8 0.2381 0.0681 0.2002 1
P P3 4 0.0000 0.1885 0.7500 1
P P4 4 0.0000 0.3137 0.2500 1
O O5 8 0.0139 0.1587 0.5564 1
O O6 8 0.1231 0.2832 0.3719 1
O O7 8 0.1299 0.0380 0.0101 1
O O8 8 0.2194 0.0926 0.3996 1
F F9 8 0.0152 0.3548 0.0764 1
F F10 8 0.1143 0.2295 0.8615 1
F F11 8 0.1404 0.4687 0.7058 1
F F12 8 0.2136 0.6130 0.4167 1
] | 1.969 | 0.4517 |
MP | LiMnPO4 | data_[Li12Mn12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [19.8452]
_cell_length_b [8.4188]
_cell_length_c [5.6738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li12 Mn12 P12 O48]'
_cell_volume [947.9320]
_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
[
Li Li0 4 0.0110 0.2746 0.6911 1
Li Li1 4 0.1541 0.7586 0.2306 1
Li Li2 4 0.1746 0.2424 0.8078 1
Mn Mn3 4 0.0662 0.0356 0.2541 1
Mn Mn4 4 0.1016 0.5687 0.7079 1
Mn Mn5 4 0.2330 0.4394 0.2458 1
P P6 4 0.0705 0.4152 0.2080 1
P P7 4 0.0951 0.9158 0.7612 1
P P8 4 0.2418 0.0667 0.2333 1
O O9 4 0.0012 0.4944 0.1761 1
O O10 4 0.0368 0.0353 0.8294 1
O O11 4 0.0651 0.2676 0.3741 1
O O12 4 0.0807 0.8357 0.5189 1
O O13 4 0.0936 0.7795 0.9494 1
O O14 4 0.1003 0.3672 0.9627 1
O O15 4 0.1205 0.5359 0.3247 1
O O16 4 0.1615 0.0095 0.7613 1
O O17 4 0.1702 0.0014 0.2550 1
O O18 4 0.2131 0.4344 0.6191 1
O O19 4 0.2252 0.6101 0.9733 1
O O20 4 0.2442 0.2176 0.0702 1
] | 3.436 | 0.5807 |
MP | KHC(NO)2 | data_[K8H8C8N16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.4355]
_cell_length_b [9.4355]
_cell_length_c [9.5164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [KHC(NO)2]
_chemical_formula_sum '[K8 H8 C8 N16 O16]'
_cell_volume [847.2422]
_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
[
K K0 8 0.0752 0.7500 0.6250 1
H H1 8 0.0757 0.2500 0.1250 1
C C2 8 0.0408 0.7500 0.1250 1
N N3 16 0.1181 0.7044 0.0148 1
O O4 16 0.0462 0.6578 0.9098 1
] | 0.851 | 0.2864 |
MP | KYMg30O32 | data_[K1Y1Mg30O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6467]
_cell_length_b [8.6467]
_cell_length_c [8.6372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KYMg30O32]
_chemical_formula_sum '[K1 Y1 Mg30 O32]'
_cell_volume [645.7687]
_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 1 0.5000 0.5000 0.0000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Mg Mg2 8 0.0000 0.2573 0.2560 1
Mg Mg3 8 0.2499 0.5000 0.2518 1
Mg Mg4 4 0.2514 0.2514 0.5000 1
Mg Mg5 4 0.2558 0.2558 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.0000 1
Mg Mg7 2 0.0000 0.5000 0.5000 1
Mg Mg8 1 0.0000 0.0000 0.5000 1
Mg Mg9 1 0.5000 0.5000 0.5000 1
O O10 8 0.2494 0.2494 0.2494 1
O O11 4 0.0000 0.2498 0.5000 1
O O12 4 0.0000 0.2560 0.0000 1
O O13 4 0.0000 0.5000 0.2560 1
O O14 4 0.2272 0.5000 0.0000 1
O O15 4 0.2453 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2593 1
O O17 2 0.5000 0.5000 0.2737 1
] | 4.036 | 0.62 |
MP | Li4Cr3FeO8 | data_[Li12Cr9Fe3O24]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.8789]
_cell_length_b [5.8789]
_cell_length_c [14.4669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li4Cr3FeO8]
_chemical_formula_sum '[Li12 Cr9 Fe3 O24]'
_cell_volume [433.0070]
_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
[
Li Li0 9 0.0000 0.5000 0.5000 1
Li Li1 3 -0.0000 -0.0000 0.5000 1
Cr Cr2 9 0.0000 0.5000 0.0000 1
Fe Fe3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0036 0.5018 0.7415 1
O O5 6 0.0000 0.0000 0.2579 1
] | 2.149 | 0.4711 |
MP | Al2ZnO4 | data_[Al16Zn8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.1779]
_cell_length_b [8.1779]
_cell_length_c [8.1779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Al2ZnO4]
_chemical_formula_sum '[Al16 Zn8 O32]'
_cell_volume [546.9292]
_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
[
Al Al0 16 0.1250 0.1250 0.6250 1
Zn Zn1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1105 0.1105 0.3895 1
] | 3.846 | 0.6081 |
MP | Li4MnCo2O7 | data_[Li8Mn2Co4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1859]
_cell_length_b [5.8953]
_cell_length_c [8.5879]
_cell_angle_alpha [91.8400]
_cell_angle_beta [94.3767]
_cell_angle_gamma [109.2179]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4MnCo2O7]
_chemical_formula_sum '[Li8 Mn2 Co4 O14]'
_cell_volume [246.7446]
_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 0.1415 0.2843 0.7852 1
Li Li1 2 0.2854 0.5715 0.0712 1
Li Li2 2 0.4230 0.8529 0.3586 1
Li Li3 1 0.0000 0.0000 0.5000 1
Li Li4 1 0.0000 0.5000 0.5000 1
Mn Mn5 2 0.4284 0.3557 0.3560 1
Co Co6 2 0.1426 0.7853 0.7856 1
Co Co7 2 0.2853 0.0700 0.0709 1
O O8 2 0.0213 0.7680 0.9937 1
O O9 2 0.1512 0.5015 0.2873 1
O O10 2 0.1625 0.0450 0.2806 1
O O11 2 0.3019 0.8036 0.5908 1
O O12 2 0.3139 0.3338 0.5663 1
O O13 2 0.4066 0.0888 0.8652 1
O O14 2 0.4498 0.6212 0.8530 1
] | 0.985 | 0.3121 |
MP | C6BrF4 | data_[C48Br8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4684]
_cell_length_b [8.2917]
_cell_length_c [13.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C6BrF4]
_chemical_formula_sum '[C48 Br8 F32]'
_cell_volume [1312.3049]
_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
[
C C0 4 0.0982 0.1385 0.8415 1
C C1 4 0.1066 0.1205 0.9496 1
C C2 4 0.1646 0.0464 0.7910 1
C C3 4 0.1811 0.0113 0.0076 1
C C4 4 0.2392 0.5622 0.3498 1
C C5 4 0.2487 0.5833 0.4582 1
C C6 4 0.3012 0.6290 0.0081 1
C C7 4 0.3266 0.7054 0.5163 1
C C8 4 0.3748 0.5146 0.0619 1
C C9 4 0.4275 0.6596 0.5809 1
C C10 4 0.4756 0.5632 0.1247 1
C C11 4 0.4979 0.2268 0.3653 1
Br Br12 4 0.1652 0.5577 0.9261 1
Br Br13 4 0.1896 0.5059 0.6537 1
F F14 4 0.0265 0.2458 0.7863 1
F F15 4 0.0424 0.2135 0.9963 1
F F16 4 0.1552 0.0612 0.6863 1
F F17 4 0.3028 0.6494 0.2987 1
F F18 4 0.3517 0.1446 0.5537 1
F F19 4 0.4005 0.2264 0.8049 1
F F20 4 0.4524 0.5482 0.8259 1
F F21 4 0.4553 0.5020 0.5929 1
] | 3.562 | 0.5894 |
MP | Na3RuN2 | data_[Na48Ru16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.9552]
_cell_length_b [10.9552]
_cell_length_c [10.9552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Na3RuN2]
_chemical_formula_sum '[Na48 Ru16 N32]'
_cell_volume [1314.8037]
_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
[
Na Na0 48 0.0896 0.1540 0.8902 1
Ru Ru1 16 0.1487 0.1487 0.1487 1
N N2 24 0.0000 0.2500 0.0666 1
N N3 8 0.2500 0.2500 0.2500 1
] | 0.015 | 0.0146 |
MP | Mn(GaS2)2 | data_[Mn2Ga4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.4518]
_cell_length_b [5.4518]
_cell_length_c [10.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Mn(GaS2)2]
_chemical_formula_sum '[Mn2 Ga4 S8]'
_cell_volume [309.7184]
_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
[
Mn Mn0 2 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.0000 0.0000 0.0000 1
Ga Ga2 2 0.0000 0.5000 0.7500 1
S S3 8 0.2392 0.7552 0.1312 1
] | 1.179 | 0.3457 |
MP | Tc2O5F4 | data_[Tc8O20F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6369]
_cell_length_b [15.4085]
_cell_length_c [5.4870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tc2O5F4]
_chemical_formula_sum '[Tc8 O20 F16]'
_cell_volume [730.2078]
_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
[
Tc Tc0 4 0.1265 0.1467 0.0171 1
Tc Tc1 4 0.3740 0.6242 0.8238 1
O O2 4 0.1124 0.0635 0.8183 1
O O3 4 0.1161 0.0957 0.2881 1
O O4 4 0.2176 0.6054 0.0039 1
O O5 4 0.3587 0.5577 0.5766 1
O O6 4 0.4624 0.0969 0.5179 1
F F7 4 0.0790 0.6846 0.5056 1
F F8 4 0.1448 0.2334 0.7125 1
F F9 4 0.3410 0.1626 0.0079 1
F F10 4 0.3810 0.7401 0.7261 1
] | 1.883 | 0.4419 |
MP | ZrS4(N2Cl3)2 | data_[Zr4S16N16Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [P-1]
_cell_length_a [7.2194]
_cell_length_b [11.6795]
_cell_length_c [18.9028]
_cell_angle_alpha [102.7843]
_cell_angle_beta [98.6228]
_cell_angle_gamma [92.1605]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ZrS4(N2Cl3)2]
_chemical_formula_sum '[Zr4 S16 N16 Cl24]'
_cell_volume [1532.6149]
_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 2 0.0275 0.0578 0.9080 1
Zr Zr1 2 0.4697 0.4344 0.5889 1
S S2 2 0.0112 0.4213 0.8111 1
S S3 2 0.0117 0.0450 0.6654 1
S S4 2 0.0831 0.7911 0.6607 1
S S5 2 0.1624 0.6609 0.8970 1
S S6 2 0.3677 0.0561 0.6042 1
S S7 2 0.4143 0.3566 0.8348 1
S S8 2 0.4806 0.3892 0.1618 1
S S9 2 0.4959 0.8734 0.6850 1
N N10 2 0.0148 0.0892 0.3398 1
N N11 2 0.0160 0.5578 0.8467 1
N N12 2 0.1922 0.0992 0.6428 1
N N13 2 0.1928 0.3555 0.8188 1
N N14 2 0.3050 0.8024 0.6764 1
N N15 2 0.3432 0.6784 0.8598 1
N N16 2 0.4720 0.5217 0.1606 1
N N17 2 0.4960 0.0130 0.3479 1
Cl Cl18 2 0.1099 0.1380 0.1626 1
Cl Cl19 2 0.1667 0.2457 0.9882 1
Cl Cl20 2 0.1920 0.8455 0.1653 1
Cl Cl21 2 0.2159 0.9511 0.0021 1
Cl Cl22 2 0.2269 0.4760 0.6652 1
Cl Cl23 2 0.2400 0.9141 0.5105 1
Cl Cl24 2 0.2765 0.5805 0.9868 1
Cl Cl25 2 0.2812 0.0460 0.8358 1
Cl Cl26 2 0.2840 0.2652 0.5048 1
Cl Cl27 2 0.3069 0.5724 0.5088 1
Cl Cl28 2 0.3258 0.3948 0.3348 1
Cl Cl29 2 0.3495 0.6945 0.3473 1
] | 1.56 | 0.4018 |
MP | Rb2AlTlH6 | data_[Rb8Al4Tl4H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6867]
_cell_length_b [8.6867]
_cell_length_c [8.6867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2AlTlH6]
_chemical_formula_sum '[Rb8 Al4 Tl4 H24]'
_cell_volume [655.4944]
_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 0.2500 0.2500 0.2500 1
Al Al1 4 0.0000 0.0000 0.5000 1
Tl Tl2 4 0.0000 0.0000 0.0000 1
H H3 24 0.0000 0.0000 0.2942 1
] | 0.719 | 0.2585 |
MP | K4In2Si8O21 | data_[K8In4Si16O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5403]
_cell_length_b [11.6671]
_cell_length_c [13.6074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.6196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K4In2Si8O21]
_chemical_formula_sum '[K8 In4 Si16 O42]'
_cell_volume [1059.3327]
_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 4 0.1979 0.0325 0.1917 1
K K1 4 0.2205 0.6422 0.2046 1
In In2 4 0.2622 0.1662 0.9601 1
Si Si3 4 0.0247 0.6630 0.8358 1
Si Si4 4 0.2962 0.6320 0.5028 1
Si Si5 4 0.3137 0.0429 0.4956 1
Si Si6 4 0.3843 0.1735 0.7113 1
O O7 4 0.0347 0.6527 0.7216 1
O O8 4 0.0922 0.7134 0.4085 1
O O9 4 0.1545 0.5640 0.9449 1
O O10 4 0.2046 0.1540 0.4091 1
O O11 4 0.2129 0.1399 0.7267 1
O O12 4 0.2139 0.5042 0.4917 1
O O13 4 0.3403 0.2083 0.1388 1
O O14 4 0.3997 0.6818 0.6468 1
O O15 4 0.4021 0.0617 0.6431 1
O O16 4 0.4387 0.6495 0.4644 1
O O17 2 0.5000 0.0000 0.5000 1
] | 3.837 | 0.6076 |
MP | Mg149Mn | data_[Mg149Mn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.8865]
_cell_length_b [15.8865]
_cell_length_c [15.6211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Mn]
_chemical_formula_sum '[Mg149 Mn1]'
_cell_volume [3414.2763]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0002 0.3995 0.3327 1
Mg Mg1 12 0.0002 0.1995 0.3317 1
Mg Mg2 12 0.0668 0.3326 0.1660 1
Mg Mg3 12 0.4669 0.1336 0.1665 1
Mg Mg4 6 0.0640 0.1280 0.1578 1
Mg Mg5 6 0.0663 0.3330 0.5000 1
Mg Mg6 6 0.0666 0.5333 0.1664 1
Mg Mg7 6 0.1925 0.0008 0.0000 1
Mg Mg8 6 0.2000 0.6000 0.3330 1
Mg Mg9 6 0.2001 0.4002 0.3333 1
Mg Mg10 6 0.2667 0.5334 0.1662 1
Mg Mg11 6 0.2680 0.1340 0.1661 1
Mg Mg12 6 0.3981 0.0001 0.0000 1
Mg Mg13 6 0.3997 0.1998 0.3333 1
Mg Mg14 6 0.4670 0.1338 0.5000 1
Mg Mg15 6 0.5997 0.1994 0.3331 1
Mg Mg16 3 0.0650 0.5325 0.5000 1
Mg Mg17 3 0.0666 0.1332 0.5000 1
Mg Mg18 3 0.1992 0.3983 0.0000 1
Mg Mg19 3 0.2000 0.6000 0.0000 1
Mg Mg20 3 0.2664 0.5327 0.5000 1
Mg Mg21 3 0.2667 0.1333 0.5000 1
Mg Mg22 3 0.3989 0.1995 0.0000 1
Mg Mg23 3 0.5999 0.1997 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3329 1
Mg Mg25 2 0.6667 0.3333 0.1661 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Mn Mn27 1 0.0000 0.0000 0.0000 1
] | 0.1 | 0.0644 |
MP | BaSr3I8 | data_[Ba2Sr6I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.1436]
_cell_length_b [8.1436]
_cell_length_c [16.3250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaSr3I8]
_chemical_formula_sum '[Ba2 Sr6 I16]'
_cell_volume [1082.6391]
_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 0.0000 0.0000 1
Sr Sr1 4 0.0000 0.5000 0.2500 1
Sr Sr2 2 0.0000 0.0000 0.5000 1
I I3 16 0.2457 0.2457 0.3729 1
] | 3.231 | 0.5659 |
MP | YAgO2 | data_[Y2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5441]
_cell_length_b [3.5441]
_cell_length_c [12.5508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YAgO2]
_chemical_formula_sum '[Y2 Ag2 O4]'
_cell_volume [136.5293]
_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
[
Y Y0 2 0.0000 0.0000 0.0000 1
Ag Ag1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4163 1
] | 2.415 | 0.4976 |
MP | Na4SiSe4 | data_[Na16Si4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4459]
_cell_length_b [9.3134]
_cell_length_c [7.2157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na4SiSe4]
_chemical_formula_sum '[Na16 Si4 Se16]'
_cell_volume [970.7986]
_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 0.2327 0.0517 0.6403 1
Na Na1 4 0.0000 0.0000 0.0000 1
Na Na2 4 0.0455 0.7500 0.5034 1
Si Si3 4 0.1649 0.2500 0.2201 1
Se Se4 8 0.0955 0.0489 0.3426 1
Se Se5 4 0.1392 0.2500 0.9056 1
Se Se6 4 0.1826 0.7500 0.8153 1
] | 2.592 | 0.5139 |
MP | RbHg5Cl11 | data_[Rb2Hg10Cl22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4469]
_cell_length_b [14.8273]
_cell_length_c [6.7229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbHg5Cl11]
_chemical_formula_sum '[Rb2 Hg10 Cl22]'
_cell_volume [1078.4759]
_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 0.0000 0.0000 1
Hg Hg1 8 0.1838 0.1684 0.6860 1
Hg Hg2 2 0.0000 0.5000 0.0000 1
Cl Cl3 8 0.0793 0.2187 0.3060 1
Cl Cl4 8 0.2073 0.3752 0.9297 1
Cl Cl5 4 0.1491 0.5000 0.3889 1
Cl Cl6 2 0.0000 0.0000 0.5000 1
] | 2.634 | 0.5177 |
MP | Zn4CdS5 | data_[Zn8Cd2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9279]
_cell_length_b [3.9279]
_cell_length_c [32.3354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zn4CdS5]
_chemical_formula_sum '[Zn8 Cd2 S10]'
_cell_volume [432.0496]
_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 1 0.3333 0.6667 0.5015 1
Zn Zn1 1 0.3333 0.6667 0.6997 1
Zn Zn2 1 0.3333 0.6667 0.8980 1
Zn Zn3 1 0.6667 0.3333 0.2004 1
Zn Zn4 1 0.6667 0.3333 0.4049 1
Zn Zn5 1 0.6667 0.3333 0.6001 1
Zn Zn6 1 0.6667 0.3333 0.7993 1
Zn Zn7 1 0.6667 0.3333 0.9951 1
Cd Cd8 1 0.3333 0.6667 0.0964 1
Cd Cd9 1 0.3333 0.6667 0.2999 1
S S10 1 0.3333 0.6667 0.0183 1
S S11 1 0.3333 0.6667 0.2223 1
S S12 1 0.3333 0.6667 0.4282 1
S S13 1 0.3333 0.6667 0.6252 1
S S14 1 0.3333 0.6667 0.8242 1
S S15 1 0.6667 0.3333 0.1286 1
S S16 1 0.6667 0.3333 0.3326 1
S S17 1 0.6667 0.3333 0.5261 1
S S18 1 0.6667 0.3333 0.7250 1
S S19 1 0.6667 0.3333 0.9220 1
] | 1.456 | 0.3875 |
MP | RbSm(CO3)2 | data_[Rb4Sm4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sm 1.1700 1.8500 1.2290
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.8960]
_cell_length_b [9.6827]
_cell_length_c [7.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbSm(CO3)2]
_chemical_formula_sum '[Rb4 Sm4 C8 O24]'
_cell_volume [587.2799]
_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 4 0.0000 0.1142 0.7500 1
Sm Sm1 4 0.0000 0.4041 0.2500 1
C C2 8 0.2275 0.3763 0.7480 1
O O3 8 0.0857 0.3830 0.6030 1
O O4 8 0.1750 0.2236 0.2375 1
O O5 8 0.2404 0.0249 0.1237 1
] | 4.198 | 0.6297 |
MP | SmTmO3 | data_[Sm4Tm4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9930]
_cell_length_b [8.4033]
_cell_length_c [5.7313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmTmO3]
_chemical_formula_sum '[Sm4 Tm4 O12]'
_cell_volume [288.6300]
_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 4 0.0527 0.2500 0.9832 1
Tm Tm1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1903 0.5719 0.1872 1
O O3 4 0.0670 0.7500 0.6353 1
] | 4.921 | 0.6691 |
MP | Cs3InCl6 | data_[Cs12In4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6310]
_cell_length_b [11.6310]
_cell_length_c [11.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3InCl6]
_chemical_formula_sum '[Cs12 In4 Cl24]'
_cell_volume [1573.4411]
_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 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
In In2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2192 1
] | 3.711 | 0.5994 |
Subsets and Splits