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 | CsVSO6 | data_[Cs8V8S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0950]
_cell_length_b [14.8228]
_cell_length_c [9.5124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsVSO6]
_chemical_formula_sum '[Cs8 V8 S8 O48]'
_cell_volume [1268.4521]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1788 0.5540 0.8672 1
Cs Cs1 4 0.2749 0.6015 0.4121 1
V V2 4 0.2283 0.1726 0.1184 1
V V3 4 0.4213 0.2210 0.4156 1
S S4 4 0.0158 0.2196 0.3537 1
S S5 4 0.3853 0.1036 0.6982 1
O O6 4 0.0386 0.6289 0.1228 1
O O7 4 0.0590 0.2238 0.2035 1
O O8 4 0.0895 0.7077 0.6362 1
O O9 4 0.1588 0.0789 0.0479 1
O O10 4 0.1591 0.2355 0.4580 1
O O11 4 0.2543 0.0470 0.6639 1
O O12 4 0.3199 0.1357 0.2864 1
O O13 4 0.3370 0.1946 0.7524 1
O O14 4 0.4060 0.1906 0.0412 1
O O15 4 0.4073 0.7226 0.1135 1
O O16 4 0.4487 0.1259 0.5609 1
O O17 4 0.4950 0.5643 0.7021 1
] | 2.433 | 0.4993 |
MP | C12SF10 | data_[C48S4F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.7438]
_cell_length_b [5.7438]
_cell_length_c [37.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [C12SF10]
_chemical_formula_sum '[C48 S4 F40]'
_cell_volume [1252.7781]
_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
[
C C0 8 0.0066 0.0140 0.1707 1
C C1 8 0.0611 0.8542 0.1972 1
C C2 8 0.0647 0.4103 0.7896 1
C C3 8 0.1244 0.7364 0.2824 1
C C4 8 0.1412 0.7257 0.0659 1
C C5 8 0.1562 0.2008 0.1642 1
S S6 4 0.1653 0.1653 0.0000 1
F F7 8 0.0033 0.0942 0.5727 1
F F8 8 0.0117 0.1868 0.3489 1
F F9 8 0.0871 0.3242 0.7027 1
F F10 8 0.0965 0.6077 0.7709 1
F F11 8 0.1060 0.3552 0.1387 1
] | 3.176 | 0.5618 |
MP | LiMn5P3O13 | data_[Li2Mn10P6O26]
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 [P-1]
_cell_length_a [6.4888]
_cell_length_b [8.8096]
_cell_length_c [9.7658]
_cell_angle_alpha [93.9325]
_cell_angle_beta [92.6831]
_cell_angle_gamma [90.1281]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMn5P3O13]
_chemical_formula_sum '[Li2 Mn10 P6 O26]'
_cell_volume [556.3177]
_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 0.2169 0.3980 0.4475 1
Mn Mn1 2 0.0003 0.8619 0.2234 1
Mn Mn2 2 0.2437 0.8462 0.9137 1
Mn Mn3 2 0.2590 0.5616 0.1063 1
Mn Mn4 2 0.2666 0.7887 0.5654 1
Mn Mn5 2 0.4998 0.1340 0.7739 1
P P6 2 0.2419 0.1066 0.4807 1
P P7 2 0.2440 0.4809 0.7499 1
P P8 2 0.2568 0.1693 0.0952 1
O O9 2 0.0430 0.3834 0.7531 1
O O10 2 0.0507 0.2037 0.4521 1
O O11 2 0.0613 0.0947 0.1495 1
O O12 2 0.2426 0.5543 0.6071 1
O O13 2 0.2451 0.0542 0.6341 1
O O14 2 0.2455 0.7902 0.1112 1
O O15 2 0.2482 0.6052 0.8706 1
O O16 2 0.2508 0.3403 0.1288 1
O O17 2 0.2508 0.9528 0.3913 1
O O18 2 0.2583 0.1252 0.9355 1
O O19 2 0.4232 0.2156 0.4649 1
O O20 2 0.4419 0.3818 0.7662 1
O O21 2 0.4593 0.1030 0.1614 1
] | 2.359 | 0.4922 |
MP | LiHoSe2 | data_[Li1Ho1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0697]
_cell_length_b [4.0697]
_cell_length_c [5.5482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [LiHoSe2]
_chemical_formula_sum '[Li1 Ho1 Se2]'
_cell_volume [91.8929]
_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 0.0000 0.0000 1
Ho Ho1 1 0.5000 0.5000 0.5000 1
Se Se2 1 0.0000 0.0000 0.5000 1
Se Se3 1 0.5000 0.5000 0.0000 1
] | 0.149 | 0.087 |
MP | NdGaO3 | data_[Nd4Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6159]
_cell_length_b [7.8017]
_cell_length_c [5.4712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdGaO3]
_chemical_formula_sum '[Nd4 Ga4 O12]'
_cell_volume [239.7124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0518 0.2500 0.4869 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2071 0.5468 0.7082 1
O O3 4 0.0228 0.7500 0.0874 1
] | 3.452 | 0.5818 |
MP | V3O5F | data_[V6O10F2]
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 [P-1]
_cell_length_a [4.5845]
_cell_length_b [5.5030]
_cell_length_c [7.6527]
_cell_angle_alpha [87.0852]
_cell_angle_beta [89.0798]
_cell_angle_gamma [88.6442]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3O5F]
_chemical_formula_sum '[V6 O10 F2]'
_cell_volume [192.7406]
_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 0.0180 0.6689 0.8502 1
V V1 2 0.4915 0.1604 0.8275 1
V V2 1 0.0000 0.0000 0.5000 1
V V3 1 0.5000 0.5000 0.5000 1
O O4 2 0.2020 0.6293 0.0674 1
O O5 2 0.2025 0.9667 0.7380 1
O O6 2 0.2922 0.4700 0.7325 1
O O7 2 0.2981 0.1308 0.0698 1
O O8 2 0.3119 0.8004 0.3977 1
F F9 2 0.1910 0.3032 0.3918 1
] | 0.56 | 0.2208 |
MP | Tb2O3 | data_[Tb12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.1349]
_cell_length_b [3.5349]
_cell_length_c [8.7174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tb2O3]
_chemical_formula_sum '[Tb12 O18]'
_cell_volume [428.5114]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0324 0.0000 0.8133 1
Tb Tb1 4 0.1350 0.5000 0.4881 1
Tb Tb2 4 0.1912 0.5000 0.1373 1
O O3 4 0.0287 0.5000 0.6567 1
O O4 4 0.1280 0.0000 0.2825 1
O O5 4 0.1749 0.0000 0.9702 1
O O6 4 0.2058 0.0000 0.6234 1
O O7 2 0.0000 0.5000 0.0000 1
] | 3.941 | 0.6141 |
MP | Tb2H16S3O20 | data_[Tb8H64S12O80]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5233]
_cell_length_b [6.7657]
_cell_length_c [18.3917]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5242]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb2H16S3O20]
_chemical_formula_sum '[Tb8 H64 S12 O80]'
_cell_volume [1642.7081]
_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 8 0.1675 0.0210 0.8925 1
H H1 8 0.0061 0.2954 0.3391 1
H H2 8 0.0080 0.3262 0.8936 1
H H3 8 0.0128 0.1756 0.5456 1
H H4 8 0.0541 0.0971 0.1497 1
H H5 8 0.1230 0.4137 0.0084 1
H H6 8 0.1434 0.3552 0.5172 1
H H7 8 0.1715 0.4535 0.6975 1
H H8 8 0.2261 0.0129 0.7448 1
S S9 8 0.2176 0.0283 0.5903 1
S S10 4 0.0000 0.3257 0.7500 1
O O11 8 0.0144 0.1579 0.3575 1
O O12 8 0.0338 0.4514 0.6929 1
O O13 8 0.0421 0.2407 0.9359 1
O O14 8 0.0854 0.1988 0.7874 1
O O15 8 0.1438 0.0781 0.5177 1
O O16 8 0.1577 0.4834 0.5428 1
O O17 8 0.1625 0.0325 0.6514 1
O O18 8 0.1996 0.3235 0.3968 1
O O19 8 0.2405 0.3301 0.9183 1
O O20 8 0.2438 0.4853 0.7020 1
] | 5.498 | 0.697 |
MP | Cu2WO4 | data_[Cu8W4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9460]
_cell_length_b [8.0099]
_cell_length_c [8.3008]
_cell_angle_alpha [110.1781]
_cell_angle_beta [96.0925]
_cell_angle_gamma [93.2606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2WO4]
_chemical_formula_sum '[Cu8 W4 O16]'
_cell_volume [367.1273]
_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 1 0.0820 0.2551 0.5061 1
Cu Cu1 1 0.0915 0.2489 0.9981 1
Cu Cu2 1 0.2322 0.6157 0.0516 1
Cu Cu3 1 0.2425 0.4871 0.3404 1
Cu Cu4 1 0.2907 0.9565 0.3938 1
Cu Cu5 1 0.8544 0.5667 0.6105 1
Cu Cu6 1 0.9303 0.0031 0.6481 1
Cu Cu7 1 0.9495 0.8784 0.9390 1
W W8 1 0.4244 0.8896 0.7659 1
W W9 1 0.5826 0.3246 0.8213 1
W W10 1 0.5989 0.1713 0.1743 1
W W11 1 0.7561 0.6079 0.2303 1
O O12 1 0.2083 0.9152 0.5904 1
O O13 1 0.2126 0.7874 0.8605 1
O O14 1 0.3368 0.3222 0.6714 1
O O15 1 0.3689 0.0631 0.2395 1
O O16 1 0.3802 0.1693 0.9435 1
O O17 1 0.5208 0.5419 0.0104 1
O O18 1 0.5292 0.4197 0.2819 1
O O19 1 0.5614 0.7009 0.6509 1
O O20 1 0.6256 0.7968 0.3487 1
O O21 1 0.6460 0.0752 0.7084 1
O O22 1 0.6638 0.9559 0.9841 1
O O23 1 0.8003 0.3233 0.0504 1
O O24 1 0.8118 0.4305 0.7535 1
O O25 1 0.8394 0.1785 0.3301 1
O O26 1 0.9680 0.5770 0.4048 1
O O27 1 0.9700 0.7061 0.1335 1
] | 1.337 | 0.3703 |
MP | Nd2Ti2S2O5 | data_[Nd4Ti4S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8680]
_cell_length_b [3.8680]
_cell_length_c [23.3949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd2Ti2S2O5]
_chemical_formula_sum '[Nd4 Ti4 S4 O10]'
_cell_volume [350.0261]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.3343 1
Ti Ti1 4 0.0000 0.0000 0.0774 1
S S2 4 0.0000 0.0000 0.2036 1
O O3 8 0.0000 0.5000 0.0965 1
O O4 2 0.0000 0.0000 0.0000 1
] | 0.825 | 0.2811 |
MP | MnV2O6 | data_[Mn2V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.6937]
_cell_length_b [3.5955]
_cell_length_c [7.0246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnV2O6]
_chemical_formula_sum '[Mn2 V4 O12]'
_cell_volume [235.0357]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
V V1 4 0.2184 0.0000 0.6711 1
O O2 4 0.0656 0.0000 0.7397 1
O O3 4 0.1405 0.5000 0.1185 1
O O4 4 0.2185 0.5000 0.5857 1
] | 1.625 | 0.4103 |
MP | Ba(TeO3)2 | data_[Ba4Te8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6629]
_cell_length_b [13.1323]
_cell_length_c [7.4617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba(TeO3)2]
_chemical_formula_sum '[Ba4 Te8 O24]'
_cell_volume [554.9064]
_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 0.2779 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
Te Te2 4 0.0000 0.4152 0.7500 1
O O3 16 0.2366 0.1051 0.0448 1
O O4 4 0.0000 0.0484 0.7500 1
O O5 4 0.0000 0.2741 0.7500 1
] | 1.762 | 0.4275 |
MP | Ba10Br4N5Cl | data_[Ba30Br12N15Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1755]
_cell_length_b [4.1755]
_cell_length_c [118.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba10Br4N5Cl]
_chemical_formula_sum '[Ba30 Br12 N15 Cl3]'
_cell_volume [1795.4206]
_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
[
Ba Ba0 6 0.0000 0.0000 0.0454 1
Ba Ba1 6 0.0000 0.0000 0.1543 1
Ba Ba2 6 0.0000 0.0000 0.2457 1
Ba Ba3 6 0.0000 0.0000 0.3537 1
Ba Ba4 6 0.0000 0.0000 0.4457 1
Br Br5 6 0.0000 0.0000 0.2000 1
Br Br6 6 0.0000 0.0000 0.4000 1
N N7 6 0.0000 0.0000 0.3004 1
N N8 6 0.0000 0.0000 0.9000 1
N N9 3 -0.0000 -0.0000 0.5000 1
Cl Cl10 3 0.0000 0.0000 0.0000 1
] | 1.107 | 0.3337 |
MP | BaNp(HO2)3 | data_[Ba2Np2H6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Np 1.3600 1.7500 1.0000
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 [6.9051]
_cell_length_b [7.0829]
_cell_length_c [7.4446]
_cell_angle_alpha [89.4309]
_cell_angle_beta [65.4998]
_cell_angle_gamma [66.5457]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaNp(HO2)3]
_chemical_formula_sum '[Ba2 Np2 H6 O12]'
_cell_volume [298.6519]
_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 0.2920 0.0415 0.3317 1
Np Np1 1 0.0000 0.0000 0.0000 1
Np Np2 1 0.5000 0.5000 0.5000 1
H H3 2 0.0160 0.4561 0.2048 1
H H4 2 0.1739 0.5363 0.2637 1
H H5 2 0.2299 0.5477 0.9388 1
O O6 2 0.0347 0.0604 0.7426 1
O O7 2 0.1791 0.4284 0.1762 1
O O8 2 0.2087 0.6365 0.8385 1
O O9 2 0.2571 0.6565 0.4224 1
O O10 2 0.2878 0.0105 0.9585 1
O O11 2 0.4209 0.2677 0.5236 1
] | 1.459 | 0.388 |
MP | YCo(BO2)5 | data_[Y4Co4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6407]
_cell_length_b [7.6634]
_cell_length_c [12.3963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YCo(BO2)5]
_chemical_formula_sum '[Y4 Co4 B20 O40]'
_cell_volume [624.2234]
_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
[
Y Y0 4 0.0576 0.1848 0.2422 1
Co Co1 4 0.4719 0.5969 0.8704 1
B B2 4 0.0852 0.6753 0.6025 1
B B3 4 0.1514 0.6019 0.9908 1
B B4 4 0.2790 0.0321 0.0571 1
B B5 4 0.3379 0.5733 0.2530 1
B B6 4 0.4775 0.1872 0.9109 1
O O7 4 0.0258 0.7315 0.9771 1
O O8 4 0.0964 0.1102 0.9214 1
O O9 4 0.1134 0.5550 0.8704 1
O O10 4 0.1905 0.7046 0.2262 1
O O11 4 0.2328 0.5297 0.6488 1
O O12 4 0.3060 0.5320 0.1214 1
O O13 4 0.3130 0.0921 0.8002 1
O O14 4 0.3284 0.6240 0.5098 1
O O15 4 0.4224 0.1530 0.4290 1
O O16 4 0.4569 0.1480 0.1406 1
] | 3.122 | 0.5577 |
MP | SrLiAlF6 | data_[Sr4Li4Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1572]
_cell_length_b [10.2671]
_cell_length_c [8.5067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0628]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrLiAlF6]
_chemical_formula_sum '[Sr4 Li4 Al4 F24]'
_cell_volume [450.3451]
_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 0.3304 0.1856 0.9746 1
Li Li1 4 0.2554 0.5686 0.8322 1
Al Al2 4 0.2256 0.5970 0.2392 1
F F3 4 0.0825 0.1540 0.3331 1
F F4 4 0.1054 0.0710 0.7238 1
F F5 4 0.1197 0.6171 0.4405 1
F F6 4 0.3591 0.6018 0.0449 1
F F7 4 0.3941 0.7425 0.7677 1
F F8 4 0.4753 0.0175 0.1761 1
] | 7.346 | 0.7706 |
MP | Ba2Tm2Zn8O13 | data_[Ba4Tm4Zn16O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1360]
_cell_length_b [6.4349]
_cell_length_c [10.3381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2Tm2Zn8O13]
_chemical_formula_sum '[Ba4 Tm4 Zn16 O26]'
_cell_volume [740.8081]
_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 0.1399 0.0000 0.0636 1
Ba Ba1 2 0.3451 0.5000 0.5569 1
Tm Tm2 2 0.1435 0.0000 0.7037 1
Tm Tm3 2 0.3320 0.5000 0.1901 1
Zn Zn4 4 0.0893 0.2407 0.3757 1
Zn Zn5 4 0.4057 0.2481 0.8794 1
Zn Zn6 2 0.0337 0.5000 0.6351 1
Zn Zn7 2 0.1763 0.5000 0.8735 1
Zn Zn8 2 0.3384 0.0000 0.3396 1
Zn Zn9 2 0.4992 0.0000 0.1183 1
O O10 4 0.0570 0.2294 0.5662 1
O O11 4 0.2527 0.2548 0.7823 1
O O12 4 0.2655 0.2665 0.3457 1
O O13 4 0.4047 0.2479 0.0694 1
O O14 2 0.0064 0.0000 0.8378 1
O O15 2 0.0100 0.5000 0.3160 1
O O16 2 0.0171 0.0000 0.2877 1
O O17 2 0.1688 0.5000 0.0635 1
O O18 2 0.4998 0.0000 0.8185 1
] | 1.621 | 0.4098 |
MP | Li2TiV5O12 | data_[Li4Ti2V10O24]
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 [P1]
_cell_length_a [5.7246]
_cell_length_b [6.8389]
_cell_length_c [13.1221]
_cell_angle_alpha [99.5600]
_cell_angle_beta [96.7856]
_cell_angle_gamma [108.1702]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2TiV5O12]
_chemical_formula_sum '[Li4 Ti2 V10 O24]'
_cell_volume [473.3490]
_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 0.0836 0.6952 0.3544 1
Li Li1 1 0.4072 0.3084 0.1554 1
Li Li2 1 0.6003 0.6875 0.8475 1
Li Li3 1 0.8919 0.3030 0.6527 1
Ti Ti4 1 0.2136 0.9238 0.9633 1
Ti Ti5 1 0.7169 0.9245 0.4611 1
V V6 1 0.0988 0.3601 0.9157 1
V V7 1 0.3008 0.0921 0.5426 1
V V8 1 0.3817 0.6591 0.6008 1
V V9 1 0.4933 0.8198 0.1746 1
V V10 1 0.4995 0.1662 0.8166 1
V V11 1 0.5757 0.3765 0.4187 1
V V12 1 0.7903 0.0729 0.0379 1
V V13 1 0.9065 0.6295 0.0864 1
V V14 1 0.9731 0.1627 0.3155 1
V V15 1 0.9920 0.8388 0.6822 1
O O16 1 0.0560 0.9978 0.4056 1
O O17 1 0.0842 0.5907 0.6462 1
O O18 1 0.1183 0.9700 0.8306 1
O O19 1 0.1400 0.1833 0.0194 1
O O20 1 0.1424 0.6901 0.1991 1
O O21 1 0.2031 0.6577 0.9900 1
O O22 1 0.3363 0.2992 0.3060 1
O O23 1 0.3445 0.3891 0.5210 1
O O24 1 0.3669 0.8061 0.4882 1
O O25 1 0.3775 0.0045 0.6775 1
O O26 1 0.3985 0.3877 0.8456 1
O O27 1 0.4779 0.0409 0.0941 1
O O28 1 0.5445 0.9730 0.9040 1
O O29 1 0.6102 0.5890 0.1399 1
O O30 1 0.6284 0.9569 0.3210 1
O O31 1 0.6419 0.6985 0.6994 1
O O32 1 0.6477 0.1982 0.5067 1
O O33 1 0.7409 0.6622 0.4672 1
O O34 1 0.8157 0.3500 0.0122 1
O O35 1 0.8293 0.2856 0.7992 1
O O36 1 0.8499 0.8031 0.9874 1
O O37 1 0.8761 0.3814 0.3474 1
O O38 1 0.8870 0.0259 0.1731 1
O O39 1 0.9580 0.0392 0.5941 1
] | 1.052 | 0.3242 |
MP | Rb4Zn(MoO4)3 | data_[Rb32Zn8Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [11.1416]
_cell_length_b [22.7404]
_cell_length_c [12.7930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Rb4Zn(MoO4)3]
_chemical_formula_sum '[Rb32 Zn8 Mo24 O96]'
_cell_volume [3241.3082]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0700 0.1604 0.3945 1
Rb Rb1 8 0.0814 0.5282 0.8729 1
Rb Rb2 8 0.0844 0.5314 0.3757 1
Rb Rb3 8 0.0989 0.1573 0.8756 1
Zn Zn4 8 0.2171 0.2458 0.1798 1
Mo Mo5 8 0.0777 0.7341 0.8743 1
Mo Mo6 8 0.2460 0.5933 0.6271 1
Mo Mo7 8 0.2472 0.0946 0.1234 1
O O8 8 0.0385 0.7372 0.4984 1
O O9 8 0.0402 0.2453 0.2186 1
O O10 8 0.0826 0.6565 0.8834 1
O O11 8 0.0923 0.5704 0.6229 1
O O12 8 0.1032 0.5668 0.1318 1
O O13 8 0.1681 0.0771 0.2406 1
O O14 8 0.1700 0.0620 0.0150 1
O O15 8 0.1804 0.0669 0.5125 1
O O16 8 0.1845 0.0624 0.7408 1
O O17 8 0.2235 0.7379 0.3288 1
O O18 8 0.2427 0.1740 0.6314 1
O O19 8 0.2478 0.6750 0.1026 1
] | 4.076 | 0.6224 |
MP | RbLi(H2N)2 | data_[Rb4Li4H16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.8823]
_cell_length_b [3.8783]
_cell_length_c [11.7257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbLi(H2N)2]
_chemical_formula_sum '[Rb4 Li4 H16 N8]'
_cell_volume [358.4556]
_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 0.1255 0.2500 0.7414 1
Li Li1 4 0.1134 0.7500 0.5025 1
H H2 8 0.1053 0.0453 0.0737 1
H H3 4 0.1248 0.2500 0.3246 1
H H4 4 0.2419 0.2500 0.4375 1
N N5 4 0.1167 0.2500 0.4124 1
N N6 4 0.1663 0.2500 0.1121 1
] | 2.684 | 0.522 |
MP | Cu2CO5 | data_[Cu8C4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [2.9905]
_cell_length_b [8.9409]
_cell_length_c [12.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu2CO5]
_chemical_formula_sum '[Cu8 C4 O20]'
_cell_volume [338.0325]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0185 0.5097 0.2795 1
Cu Cu1 4 0.4054 0.7415 0.1205 1
C C2 4 0.3678 0.7171 0.8711 1
O O3 4 0.0685 0.1163 0.3471 1
O O4 4 0.1103 0.1256 0.8970 1
O O5 4 0.2880 0.6547 0.9523 1
O O6 4 0.3953 0.6427 0.7828 1
O O7 4 0.4440 0.6381 0.3655 1
] | 0.014 | 0.0138 |
MP | Ca2AlSbO5 | data_[Ca8Al4Sb4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [15.9043]
_cell_length_b [6.0256]
_cell_length_c [5.5350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ca2AlSbO5]
_chemical_formula_sum '[Ca8 Al4 Sb4 O20]'
_cell_volume [509.7835]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1157 0.2151 0.8943 1
Ca Ca1 4 0.3704 0.2746 0.1376 1
Al Al2 4 0.4899 0.1801 0.7674 1
Sb Sb3 4 0.2551 0.2363 0.5283 1
O O4 4 0.0032 0.4270 0.5888 1
O O5 4 0.0666 0.1279 0.2231 1
O O6 4 0.2378 0.4002 0.1833 1
O O7 4 0.3129 0.0023 0.3637 1
O O8 4 0.3874 0.3360 0.6755 1
] | 2.545 | 0.5097 |
MP | Mo2PbSe2O11 | data_[Mo4Pb2Se4O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0991]
_cell_length_b [8.3588]
_cell_length_c [9.0045]
_cell_angle_alpha [82.9253]
_cell_angle_beta [65.1295]
_cell_angle_gamma [66.7892]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo2PbSe2O11]
_chemical_formula_sum '[Mo4 Pb2 Se4 O22]'
_cell_volume [507.6306]
_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
[
Mo Mo0 2 0.2716 0.6237 0.1949 1
Mo Mo1 2 0.2788 0.0325 0.9549 1
Pb Pb2 2 0.4280 0.7746 0.5269 1
Se Se3 2 0.2392 0.2259 0.3127 1
Se Se4 2 0.2513 0.4462 0.8559 1
O O5 2 0.0537 0.6102 0.2149 1
O O6 2 0.0562 0.1922 0.0780 1
O O7 2 0.2219 0.7122 0.3823 1
O O8 2 0.2420 0.9746 0.7952 1
O O9 2 0.2694 0.8292 0.0765 1
O O10 2 0.3196 0.1077 0.4521 1
O O11 2 0.3355 0.5068 0.6600 1
O O12 2 0.3595 0.3706 0.2802 1
O O13 2 0.3788 0.2194 0.8114 1
O O14 2 0.3990 0.0927 0.1288 1
O O15 2 0.4061 0.4787 0.9320 1
] | 2.476 | 0.5033 |
MP | Li24Mn7Cr5O36 | data_[Li24Mn7Cr5O36]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9990]
_cell_length_b [9.7236]
_cell_length_c [13.2692]
_cell_angle_alpha [97.1280]
_cell_angle_beta [100.4687]
_cell_angle_gamma [94.6434]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li24Mn7Cr5O36]
_chemical_formula_sum '[Li24 Mn7 Cr5 O36]'
_cell_volume [625.8058]
_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 0.0015 0.2496 0.7492 1
Li Li1 1 0.0465 0.4988 0.1117 1
Li Li2 1 0.0547 0.0011 0.6150 1
Li Li3 1 0.1658 0.5007 0.3337 1
Li Li4 1 0.1669 0.9999 0.8333 1
Li Li5 1 0.2802 0.9999 0.0528 1
Li Li6 1 0.2854 0.4997 0.5544 1
Li Li7 1 0.3316 0.2512 0.4173 1
Li Li8 1 0.3331 0.7502 0.9176 1
Li Li9 1 0.3799 0.5008 0.7777 1
Li Li10 1 0.3810 0.9984 0.2794 1
Li Li11 1 0.5008 0.9996 0.5000 1
Li Li12 1 0.5022 0.5000 0.0001 1
Li Li13 1 0.6143 0.9980 0.7180 1
Li Li14 1 0.6225 0.5028 0.2227 1
Li Li15 1 0.6636 0.7503 0.5845 1
Li Li16 1 0.6678 0.2492 0.0821 1
Li Li17 1 0.7140 0.4997 0.4442 1
Li Li18 1 0.7186 0.0015 0.9485 1
Li Li19 1 0.8306 0.5001 0.6665 1
Li Li20 1 0.8319 1.0000 0.1664 1
Li Li21 1 0.9526 0.9998 0.3856 1
Li Li22 1 0.9537 0.4996 0.8894 1
Li Li23 1 0.9994 0.7495 0.2503 1
Mn Mn24 1 0.1097 0.2499 0.9727 1
Mn Mn25 1 0.2246 0.7510 0.6943 1
Mn Mn26 1 0.4426 0.2488 0.6378 1
Mn Mn27 1 0.4439 0.7500 0.1391 1
Mn Mn28 1 0.5536 0.7487 0.3598 1
Mn Mn29 1 0.8909 0.7503 0.0291 1
Mn Mn30 1 0.8917 0.2515 0.5283 1
Cr Cr31 1 0.1045 0.7503 0.4733 1
Cr Cr32 1 0.2250 0.2480 0.1926 1
Cr Cr33 1 0.5597 0.2501 0.8591 1
Cr Cr34 1 0.7739 0.2517 0.3075 1
Cr Cr35 1 0.7765 0.7496 0.8079 1
O O36 1 0.0014 0.8622 0.9306 1
O O37 1 0.0037 0.6390 0.5709 1
O O38 1 0.0044 0.3640 0.4315 1
O O39 1 0.0676 0.6360 0.7840 1
O O40 1 0.0690 0.1350 0.2840 1
O O41 1 0.1426 0.3617 0.6436 1
O O42 1 0.1430 0.8617 0.1435 1
O O43 1 0.1912 0.1382 0.5229 1
O O44 1 0.1913 0.6382 0.0239 1
O O45 1 0.2648 0.3642 0.8827 1
O O46 1 0.2650 0.8646 0.3821 1
O O47 1 0.3307 0.1372 0.7355 1
O O48 1 0.3308 0.3609 0.0960 1
O O49 1 0.3311 0.6380 0.2374 1
O O50 1 0.3375 0.8634 0.5975 1
O O51 1 0.4014 0.1356 0.9515 1
O O52 1 0.4028 0.6364 0.4505 1
O O53 1 0.4796 0.8617 0.8089 1
O O54 1 0.4825 0.3624 0.3097 1
O O55 1 0.5174 0.1371 0.1903 1
O O56 1 0.5200 0.6367 0.6890 1
O O57 1 0.5964 0.8635 0.0483 1
O O58 1 0.5967 0.3638 0.5476 1
O O59 1 0.6632 0.3618 0.7615 1
O O60 1 0.6663 0.8619 0.2614 1
O O61 1 0.6690 0.6378 0.9058 1
O O62 1 0.6725 0.1387 0.4046 1
O O63 1 0.7366 0.6359 0.1189 1
O O64 1 0.7371 0.1362 0.6183 1
O O65 1 0.8112 0.8619 0.4742 1
O O66 1 0.8144 0.3635 0.9782 1
O O67 1 0.8507 0.6366 0.3551 1
O O68 1 0.8536 0.1384 0.8580 1
O O69 1 0.9319 0.3642 0.2166 1
O O70 1 0.9322 0.8648 0.7147 1
O O71 1 0.9949 0.1363 0.0690 1
] | 1.037 | 0.3215 |
MP | Ba15(ZrSe3)14 | data_[Ba90Zr84Se252]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.6309]
_cell_length_b [12.6309]
_cell_length_c [92.0734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba15(ZrSe3)14]
_chemical_formula_sum '[Ba90 Zr84 Se252]'
_cell_volume [12721.3450]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 36 0.0009 0.6408 0.7832 1
Ba Ba1 36 0.0010 0.3259 0.4827 1
Ba Ba2 18 0.0000 0.3585 0.7500 1
Zr Zr3 12 0.0000 0.0000 0.0336 1
Zr Zr4 12 0.0000 0.0000 0.0680 1
Zr Zr5 12 0.0000 0.0000 0.1033 1
Zr Zr6 12 0.0000 0.0000 0.1394 1
Zr Zr7 12 0.0000 0.0000 0.1754 1
Zr Zr8 12 0.0000 0.0000 0.2123 1
Zr Zr9 6 0.0000 0.0000 0.0000 1
Zr Zr10 6 0.0000 0.0000 0.2500 1
Se Se11 36 0.0028 0.1777 0.5170 1
Se Se12 36 0.0035 0.1694 0.3069 1
Se Se13 36 0.0086 0.1774 0.9144 1
Se Se14 36 0.0092 0.1759 0.3791 1
Se Se15 36 0.0163 0.1840 0.4489 1
Se Se16 36 0.0177 0.1787 0.8433 1
Se Se17 36 0.0766 0.1900 0.7692 1
] | 0.303 | 0.1458 |
MP | Tl3GeF7 | data_[Tl6Ge2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.2379]
_cell_length_b [8.2379]
_cell_length_c [6.0496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Tl3GeF7]
_chemical_formula_sum '[Tl6 Ge2 F14]'
_cell_volume [410.5395]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2001 0.2999 0.5000 1
Tl Tl1 2 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1103 0.6103 0.2161 1
F F4 4 0.1573 0.3427 0.0000 1
F F5 2 0.0000 0.0000 0.5000 1
] | 3.586 | 0.5911 |
MP | Ga4Bi2O9 | data_[Ga8Bi4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.0393]
_cell_length_b [8.4446]
_cell_length_c [6.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ga4Bi2O9]
_chemical_formula_sum '[Ga8 Bi4 O18]'
_cell_volume [407.6581]
_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
[
Ga Ga0 4 0.0000 0.0000 0.2587 1
Ga Ga1 4 0.1486 0.6623 0.5000 1
Bi Bi2 4 0.1768 0.3266 0.0000 1
O O3 8 0.1269 0.7905 0.2436 1
O O4 4 0.1325 0.0916 0.5000 1
O O5 4 0.1497 0.0645 0.0000 1
O O6 2 0.0000 0.5000 0.5000 1
] | 2.878 | 0.5384 |
MP | Zr(CdN)4 | data_[Zr2Cd8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0323]
_cell_length_b [6.0616]
_cell_length_c [8.9677]
_cell_angle_alpha [80.1955]
_cell_angle_beta [72.1167]
_cell_angle_gamma [68.4911]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr(CdN)4]
_chemical_formula_sum '[Zr2 Cd8 N8]'
_cell_volume [289.7158]
_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
[
Zr Zr0 2 0.3864 0.2786 0.7752 1
Cd Cd1 2 0.0463 0.7554 0.4276 1
Cd Cd2 2 0.1724 0.2872 0.1951 1
Cd Cd3 2 0.2304 0.7591 1.0000 1
Cd Cd4 2 0.4925 0.7465 0.5859 1
N N5 2 0.1542 0.4603 0.6309 1
N N6 2 0.1820 0.1510 0.9815 1
N N7 2 0.3161 0.9664 0.3862 1
N N8 2 0.4628 0.4778 0.1884 1
] | 0.279 | 0.1375 |
MP | Mg4FeO5 | data_[Mg12Fe3O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [3.0189]
_cell_length_b [3.0189]
_cell_length_c [37.2658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg4FeO5]
_chemical_formula_sum '[Mg12 Fe3 O15]'
_cell_volume [294.1205]
_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
[
Mg Mg0 6 0.0000 0.0000 0.1996 1
Mg Mg1 6 0.0000 0.0000 0.4012 1
Fe Fe2 3 -0.0000 -0.0000 0.0000 1
O O3 6 0.0000 0.0000 0.1009 1
O O4 6 0.0000 0.0000 0.7024 1
O O5 3 -0.0000 -0.0000 0.5000 1
] | 2.823 | 0.5339 |
MP | Lu3Al5O12 | data_[Lu24Al40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.9653]
_cell_length_b [11.9653]
_cell_length_c [11.9653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Lu3Al5O12]
_chemical_formula_sum '[Lu24 Al40 O96]'
_cell_volume [1713.0409]
_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
[
Lu Lu0 24 0.0000 0.2500 0.1250 1
Al Al1 24 0.0000 0.2500 0.3750 1
Al Al2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0289 0.0526 0.6499 1
] | 5.126 | 0.6794 |
MP | EuGdTi2O7 | data_[Eu4Gd4Ti8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2406]
_cell_length_b [7.3054]
_cell_length_c [10.3063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [EuGdTi2O7]
_chemical_formula_sum '[Eu4 Gd4 Ti8 O28]'
_cell_volume [545.1533]
_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
[
Gd Gd0 4 0.0000 0.0000 0.0000 1
Eu Eu1 4 0.2500 0.2500 0.2500 1
Ti Ti2 4 0.0000 0.0000 0.5000 1
Ti Ti3 4 0.2500 0.2500 0.7500 1
O O4 16 0.2020 0.0498 0.6243 1
O O5 4 0.0000 0.2500 0.1230 1
O O6 4 0.0000 0.2500 0.4246 1
O O7 4 0.0000 0.2500 0.8266 1
] | 0.004 | 0.0051 |
MP | Ti2Cu3Te3O16 | data_[Ti4Cu6Te6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.0672]
_cell_length_b [5.9626]
_cell_length_c [9.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti2Cu3Te3O16]
_chemical_formula_sum '[Ti4 Cu6 Te6 O32]'
_cell_volume [611.0829]
_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
[
Ti Ti0 2 0.1876 0.5000 0.0098 1
Ti Ti1 2 0.3553 0.0000 0.4642 1
Cu Cu2 4 0.4203 0.2490 0.1982 1
Cu Cu3 2 0.3228 0.5000 0.7129 1
Te Te4 4 0.0742 0.2513 0.7138 1
Te Te5 2 0.1727 0.0000 0.2184 1
O O6 4 0.1126 0.2537 0.0947 1
O O7 4 0.2266 0.2838 0.8259 1
O O8 4 0.2469 0.2078 0.3627 1
O O9 4 0.4158 0.2522 0.6121 1
O O10 2 0.0126 0.0000 0.2936 1
O O11 2 0.0163 0.0000 0.8331 1
O O12 2 0.0180 0.5000 0.8412 1
O O13 2 0.1251 0.5000 0.5883 1
O O14 2 0.1412 0.0000 0.6021 1
O O15 2 0.3225 0.0000 0.1120 1
O O16 2 0.3374 0.5000 0.0891 1
O O17 2 0.4705 0.0000 0.3375 1
] | 0.059 | 0.0429 |
MP | Li3Ni3(PO4)4 | data_[Li12Ni12P16O64]
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 [C2/c]
_cell_length_a [18.6216]
_cell_length_b [6.4635]
_cell_length_c [10.3782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0040]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Ni3(PO4)4]
_chemical_formula_sum '[Li12 Ni12 P16 O64]'
_cell_volume [1248.9351]
_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 0.0797 0.1559 0.9609 1
Li Li1 4 0.0000 0.4356 0.2500 1
Ni Ni2 8 0.1565 0.4795 0.7517 1
Ni Ni3 4 0.2500 0.2500 0.5000 1
P P4 8 0.0799 0.3334 0.4940 1
P P5 8 0.1977 0.0185 0.2466 1
O O6 8 0.0130 0.2038 0.4612 1
O O7 8 0.0748 0.4439 0.6267 1
O O8 8 0.0856 0.4931 0.8889 1
O O9 8 0.1450 0.1848 0.4929 1
O O10 8 0.1502 0.1621 0.7860 1
O O11 8 0.1522 0.2062 0.2102 1
O O12 8 0.2421 0.4459 0.6434 1
O O13 8 0.2452 0.4742 0.3626 1
] | 0.026 | 0.0225 |
MP | Mn(CoO3)2 | data_[Mn2Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/m]
_cell_length_a [12.5702]
_cell_length_b [2.8802]
_cell_length_c [5.7715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn(CoO3)2]
_chemical_formula_sum '[Mn2 Co4 O12]'
_cell_volume [202.6952]
_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 0.5000 0.0000 1
Co Co1 4 0.1681 0.0000 0.3358 1
O O2 4 0.0133 0.0000 0.2273 1
O O3 4 0.1581 0.5000 0.1167 1
O O4 4 0.1783 0.5000 0.5543 1
] | 1.068 | 0.327 |
MP | K6Al32O51 | data_[K12Al64O102]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.8345]
_cell_length_b [17.0351]
_cell_length_c [12.0133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K6Al32O51]
_chemical_formula_sum '[K12 Al64 O102]'
_cell_volume [1936.1566]
_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 0.1623 0.3419 0.5125 1
K K1 4 0.3365 0.1549 0.4742 1
K K2 2 0.1881 0.0000 0.5130 1
K K3 2 0.3012 0.5000 0.4742 1
Al Al4 4 0.0005 0.3335 0.0022 1
Al Al5 4 0.0510 0.1665 0.6523 1
Al Al6 4 0.0982 0.3332 0.7935 1
Al Al7 4 0.1496 0.1672 0.9501 1
Al Al8 4 0.1522 0.4186 0.2126 1
Al Al9 4 0.1538 0.2488 0.2070 1
Al Al10 4 0.1578 0.9167 0.2128 1
Al Al11 4 0.3466 0.7499 0.7912 1
Al Al12 4 0.3473 0.0827 0.7955 1
Al Al13 4 0.3484 0.4162 0.7935 1
Al Al14 4 0.3509 0.3331 0.0520 1
Al Al15 4 0.4025 0.1646 0.2128 1
Al Al16 4 0.4489 0.3333 0.3466 1
Al Al17 2 0.0010 0.0000 0.0022 1
Al Al18 2 0.0523 0.5000 0.6581 1
Al Al19 2 0.0993 0.0000 0.7932 1
Al Al20 2 0.1510 0.5000 0.9498 1
Al Al21 2 0.3539 0.0000 0.0634 1
Al Al22 2 0.3996 0.5000 0.2070 1
O O23 4 0.0003 0.1666 0.5002 1
O O24 4 0.0446 0.2554 0.8990 1
O O25 4 0.0446 0.0788 0.8999 1
O O26 4 0.0459 0.4112 0.9023 1
O O27 4 0.0954 0.3314 0.2800 1
O O28 4 0.0961 0.1678 0.2881 1
O O29 4 0.1545 0.2516 0.7103 1
O O30 4 0.1555 0.0818 0.7113 1
O O31 4 0.1583 0.4149 0.7189 1
O O32 4 0.1897 0.3333 0.0977 1
O O33 4 0.1978 0.8297 0.1043 1
O O34 4 0.2987 0.3319 0.8918 1
O O35 4 0.3095 0.1667 0.8999 1
O O36 4 0.3363 0.0916 0.2844 1
O O37 4 0.3446 0.7496 0.2882 1
O O38 4 0.3475 0.4172 0.2882 1
O O39 4 0.4006 0.6666 0.7103 1
O O40 4 0.4062 0.1661 0.7198 1
O O41 4 0.4539 0.7552 0.0976 1
O O42 4 0.4546 0.5788 0.0977 1
O O43 4 0.4550 0.0895 0.0978 1
O O44 2 0.0042 0.5000 0.5137 1
O O45 2 0.0892 0.0000 0.2801 1
O O46 2 0.1114 0.5000 0.2844 1
O O47 2 0.1864 0.0000 0.0977 1
O O48 2 0.2088 0.5000 0.1044 1
O O49 2 0.2958 0.0000 0.8956 1
O O50 2 0.3124 0.5000 0.9014 1
O O51 2 0.4029 0.0000 0.7199 1
O O52 2 0.4074 0.5000 0.7198 1
] | 2.822 | 0.5338 |
MP | Zr(TeCl6)2 | data_[Zr18Te36Cl216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [11.7614]
_cell_length_b [11.7614]
_cell_length_c [75.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Zr(TeCl6)2]
_chemical_formula_sum '[Zr18 Te36 Cl216]'
_cell_volume [9085.7158]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 12 0.0000 0.0000 0.1262 1
Zr Zr1 6 0.0000 0.0000 0.2500 1
Te Te2 36 0.0047 0.3562 0.1254 1
Cl Cl3 36 0.0881 0.8591 0.5232 1
Cl Cl4 36 0.0932 0.2012 0.3551 1
Cl Cl5 36 0.0954 0.2297 0.4387 1
Cl Cl6 36 0.0954 0.1998 0.1069 1
Cl Cl7 36 0.0970 0.5403 0.3566 1
Cl Cl8 36 0.1002 0.8991 0.7689 1
] | 3.078 | 0.5543 |
MP | KLi(WO3)3 | data_[K2Li2W6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.6259]
_cell_length_b [7.6284]
_cell_length_c [7.8848]
_cell_angle_alpha [90.0012]
_cell_angle_beta [90.0049]
_cell_angle_gamma [119.7329]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KLi(WO3)3]
_chemical_formula_sum '[K2 Li2 W6 O18]'
_cell_volume [398.3012]
_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 1 0.9938 0.9971 0.2693 1
K K1 1 0.9972 0.0033 0.7673 1
Li Li2 1 0.2957 0.6978 0.7491 1
Li Li3 1 0.5914 0.2988 0.2507 1
W W4 1 0.4973 0.5030 0.5020 1
W W5 1 0.4986 0.5030 0.9978 1
W W6 1 0.5005 0.9991 0.9999 1
W W7 1 0.5013 0.0001 0.5000 1
W W8 1 0.9950 0.4975 0.4980 1
W W9 1 0.9952 0.4962 0.0019 1
O O10 1 0.0024 0.5045 0.2501 1
O O11 1 0.2014 0.4205 0.9944 1
O O12 1 0.2039 0.4232 0.5072 1
O O13 1 0.2045 0.7802 0.5145 1
O O14 1 0.2072 0.7803 0.9840 1
O O15 1 0.4238 0.2207 0.4826 1
O O16 1 0.4240 0.2045 0.0167 1
O O17 1 0.4977 0.4955 0.7572 1
O O18 1 0.4990 0.9971 0.2576 1
O O19 1 0.4992 0.5038 0.2423 1
O O20 1 0.4995 0.0035 0.7428 1
O O21 1 0.5836 0.8007 0.9898 1
O O22 1 0.5836 0.7846 0.5092 1
O O23 1 0.7935 0.5768 0.4930 1
O O24 1 0.7956 0.2160 0.0085 1
O O25 1 0.7967 0.5798 0.0058 1
O O26 1 0.7984 0.2161 0.4921 1
O O27 1 0.9954 0.4963 0.7499 1
] | 1.092 | 0.3311 |
MP | Cs2TlSbBr6 | data_[Cs8Tl4Sb4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.9695]
_cell_length_b [11.9695]
_cell_length_c [11.9695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlSbBr6]
_chemical_formula_sum '[Cs8 Tl4 Sb4 Br24]'
_cell_volume [1714.8506]
_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
Tl Tl1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2355 1
] | 1.229 | 0.3537 |
MP | RbSnIO6 | data_[Rb2Sn2I2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.3859]
_cell_length_b [5.3859]
_cell_length_c [12.7318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [RbSnIO6]
_chemical_formula_sum '[Rb2 Sn2 I2 O12]'
_cell_volume [319.8377]
_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
Sn Sn1 2 0.3333 0.6667 0.7500 1
I I2 2 0.3333 0.6667 0.2500 1
O O3 12 0.0257 0.3975 0.3378 1
] | 2.166 | 0.4729 |
MP | YNb(TeO4)2 | data_[Y8Nb8Te16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.7162]
_cell_length_b [8.1413]
_cell_length_c [22.2604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [YNb(TeO4)2]
_chemical_formula_sum '[Y8 Nb8 Te16 O64]'
_cell_volume [1398.3964]
_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
[
Y Y0 8 0.2469 0.5000 0.0000 1
Nb Nb1 8 0.2500 0.0034 0.7500 1
Te Te2 8 0.0000 0.1768 0.6304 1
Te Te3 8 0.0000 0.1912 0.8941 1
O O4 16 0.1852 0.4597 0.1607 1
O O5 16 0.1903 0.2427 0.4433 1
O O6 8 0.0000 0.0154 0.0644 1
O O7 8 0.0000 0.0262 0.7710 1
O O8 8 0.0000 0.0704 0.5553 1
O O9 8 0.2500 0.2211 0.2500 1
] | 2.401 | 0.4963 |
MP | MnBP(HO3)2 | data_[Mn6B6P6H12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.6763]
_cell_length_b [7.6763]
_cell_length_c [12.9903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [MnBP(HO3)2]
_chemical_formula_sum '[Mn6 B6 P6 H12 O36]'
_cell_volume [662.9068]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.1221 0.6667 1
Mn Mn1 3 0.0000 0.2518 0.1667 1
B B2 6 0.2442 0.5548 0.5398 1
P P3 6 0.0803 0.3300 0.9027 1
H H4 6 0.0446 0.6269 0.2869 1
H H5 6 0.2765 0.5893 0.0734 1
O O6 6 0.0196 0.2279 0.3321 1
O O7 6 0.0555 0.4619 0.4794 1
O O8 6 0.0827 0.8756 0.4915 1
O O9 6 0.1678 0.7565 0.2804 1
O O10 6 0.2111 0.5769 0.1402 1
O O11 6 0.2451 0.7217 0.6039 1
] | 4.186 | 0.6289 |
MP | Ba(PO3)2 | data_[Ba4P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6739]
_cell_length_b [6.9901]
_cell_length_c [11.9788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba(PO3)2]
_chemical_formula_sum '[Ba4 P8 O24]'
_cell_volume [526.9252]
_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 0.3197 0.5973 0.6745 1
P P1 4 0.0441 0.1053 0.6641 1
P P2 4 0.2920 0.2049 0.4206 1
O O3 4 0.0014 0.2106 0.0874 1
O O4 4 0.0935 0.1576 0.8147 1
O O5 4 0.1812 0.5018 0.8977 1
O O6 4 0.2096 0.5313 0.1834 1
O O7 4 0.3858 0.2243 0.0621 1
O O8 4 0.4321 0.1819 0.3708 1
] | 5.652 | 0.704 |
MP | KNb4Ag(PS10)2 | data_[K1Nb4Ag1P2S20]
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
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2438]
_cell_length_b [7.3953]
_cell_length_c [13.0841]
_cell_angle_alpha [89.5757]
_cell_angle_beta [76.3410]
_cell_angle_gamma [88.6522]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNb4Ag(PS10)2]
_chemical_formula_sum '[K1 Nb4 Ag1 P2 S20]'
_cell_volume [680.9082]
_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 0.5707 0.5001 0.4185 1
Nb Nb1 1 0.0011 0.0670 0.6058 1
Nb Nb2 1 0.0023 0.0671 0.8941 1
Nb Nb3 1 0.9979 0.9336 0.1049 1
Nb Nb4 1 0.9986 0.9331 0.3958 1
Ag Ag5 1 0.5023 0.5001 0.9991 1
P P6 1 0.2056 0.6142 0.2229 1
P P7 1 0.7920 0.3879 0.7764 1
S S8 1 0.0438 0.5834 0.1156 1
S S9 1 0.0544 0.5817 0.3770 1
S S10 1 0.1264 0.8580 0.7341 1
S S11 1 0.2158 0.1719 0.0083 1
S S12 1 0.2218 0.1682 0.4343 1
S S13 1 0.2515 0.1069 0.7166 1
S S14 1 0.2556 0.8915 0.2173 1
S S15 1 0.2770 0.9115 0.4804 1
S S16 1 0.2809 0.9161 0.9502 1
S S17 1 0.4431 0.4558 0.1920 1
S S18 1 0.5551 0.5445 0.8074 1
S S19 1 0.7195 0.0835 0.0495 1
S S20 1 0.7225 0.0874 0.5216 1
S S21 1 0.7447 0.1085 0.7829 1
S S22 1 0.7476 0.8949 0.2827 1
S S23 1 0.7773 0.8299 0.5664 1
S S24 1 0.7848 0.8277 0.9911 1
S S25 1 0.8741 0.1426 0.2668 1
S S26 1 0.9472 0.4174 0.6237 1
S S27 1 0.9548 0.4154 0.8843 1
] | 1.353 | 0.3727 |
MP | RbNdF4 | data_[Rb4Nd4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4407]
_cell_length_b [3.7983]
_cell_length_c [16.3627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbNdF4]
_chemical_formula_sum '[Rb4 Nd4 F16]'
_cell_volume [400.2931]
_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 0.2259 0.2500 0.1998 1
Nd Nd1 4 0.2488 0.7500 0.4424 1
F F2 4 0.0007 0.2500 0.0543 1
F F3 4 0.0975 0.2500 0.8147 1
F F4 4 0.1129 0.2500 0.3709 1
F F5 4 0.1299 0.2500 0.5355 1
] | 6.863 | 0.7532 |
MP | Ba6Na2P2Ru2O17 | data_[Ba12Na4P4Ru4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8693]
_cell_length_b [5.8693]
_cell_length_c [29.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba6Na2P2Ru2O17]
_chemical_formula_sum '[Ba12 Na4 P4 Ru4 O34]'
_cell_volume [883.7996]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.1777 1
Ba Ba1 4 0.3333 0.6667 0.5899 1
Ba Ba2 2 0.0000 0.0000 0.0000 1
Ba Ba3 2 0.0000 0.0000 0.2500 1
Na Na4 4 0.0000 0.0000 0.1220 1
P P5 4 0.3333 0.6667 0.0535 1
Ru Ru6 4 0.3333 0.6667 0.7030 1
O O7 12 0.1758 0.3515 0.6684 1
O O8 12 0.1888 0.3775 0.0722 1
O O9 6 0.0258 0.5129 0.7500 1
O O10 4 0.3333 0.6667 0.4986 1
] | 0.381 | 0.1709 |
MP | TaBiO4 | data_[Ta4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.7373]
_cell_length_b [11.8886]
_cell_length_c [5.0503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [TaBiO4]
_chemical_formula_sum '[Ta4 Bi4 O16]'
_cell_volume [344.4714]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1360 0.7500 0.2500 1
Bi Bi1 4 0.2500 0.0000 0.7195 1
O O2 8 0.0834 0.5977 0.0910 1
O O3 8 0.1455 0.1962 0.9942 1
] | 2.976 | 0.5463 |
MP | Li4CrFe(WO6)2 | data_[Li4Cr1Fe1W2O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1049]
_cell_length_b [5.4078]
_cell_length_c [7.5070]
_cell_angle_alpha [85.9047]
_cell_angle_beta [89.9459]
_cell_angle_gamma [89.9591]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4CrFe(WO6)2]
_chemical_formula_sum '[Li4 Cr1 Fe1 W2 O12]'
_cell_volume [206.7131]
_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 0.0007 0.4546 0.2278 1
Li Li1 1 0.4926 0.9151 0.2146 1
Li Li2 1 0.5126 0.9255 0.7088 1
Li Li3 1 0.9971 0.4372 0.7061 1
Cr Cr4 1 0.0050 0.9803 0.9812 1
Fe Fe5 1 0.5021 0.4967 0.5017 1
W W6 1 0.5047 0.4798 0.0023 1
W W7 1 0.9898 0.0035 0.4778 1
O O8 1 0.1189 0.0077 0.7688 1
O O9 1 0.1777 0.3149 0.4566 1
O O10 1 0.1927 0.7084 0.0666 1
O O11 1 0.3031 0.1969 0.0685 1
O O12 1 0.3076 0.8290 0.4510 1
O O13 1 0.3775 0.5256 0.7653 1
O O14 1 0.6149 0.5245 0.2446 1
O O15 1 0.6979 0.8196 0.9485 1
O O16 1 0.7068 0.1981 0.5747 1
O O17 1 0.8101 0.7138 0.5730 1
O O18 1 0.8124 0.3115 0.9460 1
O O19 1 0.8759 0.0148 0.2449 1
] | 0.728 | 0.2605 |
MP | HoPH5CO7 | data_[Ho2P2H10C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
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 [P-1]
_cell_length_a [6.5076]
_cell_length_b [6.9076]
_cell_length_c [7.7575]
_cell_angle_alpha [111.8791]
_cell_angle_beta [96.3368]
_cell_angle_gamma [90.6779]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HoPH5CO7]
_chemical_formula_sum '[Ho2 P2 H10 C2 O14]'
_cell_volume [321.0851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.1240 0.2207 0.9337 1
P P1 2 0.3282 0.7486 0.9800 1
H H2 2 0.1626 0.5201 0.3172 1
H H3 2 0.2781 0.3228 0.3474 1
H H4 2 0.3731 0.7058 0.7969 1
H H5 2 0.4751 0.2591 0.6073 1
H H6 2 0.4837 0.8839 0.5937 1
C C7 2 0.0584 0.9053 0.5025 1
O O8 2 0.0529 0.7521 0.3467 1
O O9 2 0.1499 0.9166 0.6580 1
O O10 2 0.1803 0.5695 0.9755 1
O O11 2 0.1951 0.9433 0.0377 1
O O12 2 0.2135 0.3786 0.2544 1
O O13 2 0.4108 0.1986 0.4773 1
O O14 2 0.4664 0.2209 0.8940 1
] | 3.728 | 0.6005 |
MP | Tb3Si2S8I | data_[Tb12Si8S32I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.7706]
_cell_length_b [7.6846]
_cell_length_c [10.6955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0849]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tb3Si2S8I]
_chemical_formula_sum '[Tb12 Si8 S32 I4]'
_cell_volume [1279.9293]
_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 8 0.2017 0.1261 0.1809 1
Tb Tb1 4 0.0000 0.3883 0.7500 1
Si Si2 8 0.1583 0.4620 0.5255 1
S S3 8 0.0677 0.3370 0.0349 1
S S4 8 0.1434 0.2484 0.6459 1
S S5 8 0.1475 0.4027 0.3295 1
S S6 8 0.2172 0.0679 0.9128 1
I I7 4 0.0000 0.0178 0.2500 1
] | 2.458 | 0.5017 |
MP | Li3Ti(PO4)2 | data_[Li12Ti4P8O32]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3760]
_cell_length_b [4.7713]
_cell_length_c [13.1738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Ti(PO4)2]
_chemical_formula_sum '[Li12 Ti4 P8 O32]'
_cell_volume [582.9852]
_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 0.1700 0.4692 0.1481 1
Li Li1 4 0.0000 0.0542 0.7500 1
Ti Ti2 4 0.0000 0.0000 0.0000 1
P P3 8 0.1585 0.4764 0.3847 1
O O4 8 0.0509 0.2224 0.3679 1
O O5 8 0.1126 0.3418 0.9727 1
O O6 8 0.1570 0.3431 0.7881 1
O O7 8 0.1851 0.1458 0.5843 1
] | 0.219 | 0.1156 |
MP | Er3TaO7 | data_[Er12Ta4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.5226]
_cell_length_b [7.3477]
_cell_length_c [7.5109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3TaO7]
_chemical_formula_sum '[Er12 Ta4 O28]'
_cell_volume [580.7204]
_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
[
Er Er0 8 0.2326 0.2793 0.2500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Ta Ta2 4 0.0000 0.5000 0.0000 1
O O3 16 0.1296 0.3038 0.5306 1
O O4 8 0.1332 0.0169 0.2500 1
O O5 4 0.0000 0.4291 0.2500 1
] | 3.492 | 0.5846 |
MP | Li3Eu2(BO3)3 | data_[Li6Eu4B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5388]
_cell_length_b [10.4093]
_cell_length_c [7.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Eu2(BO3)3]
_chemical_formula_sum '[Li6 Eu4 B6 O18]'
_cell_volume [484.0883]
_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 0.1488 0.2969 0.7290 1
Li Li1 2 0.3239 0.3082 0.4387 1
Li Li2 2 0.3258 0.9168 0.2187 1
Eu Eu3 2 0.1088 0.6144 0.0107 1
Eu Eu4 2 0.2752 0.9539 0.7502 1
B B5 2 0.0420 0.1599 0.3995 1
B B6 2 0.2553 0.5127 0.6105 1
B B7 2 0.2738 0.7218 0.4354 1
O O8 2 0.0101 0.2630 0.2808 1
O O9 2 0.0876 0.5475 0.6797 1
O O10 2 0.1552 0.7667 0.2581 1
O O11 2 0.1778 0.0110 0.9940 1
O O12 2 0.1919 0.1518 0.5750 1
O O13 2 0.2769 0.5862 0.4636 1
O O14 2 0.3645 0.4043 0.6707 1
O O15 2 0.3899 0.4931 0.0911 1
O O16 2 0.3911 0.7984 0.5794 1
] | 0.033 | 0.0272 |
MP | Ca2SnS4 | data_[Ca8Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9772]
_cell_length_b [8.6857]
_cell_length_c [7.3378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca8 Sn4 S16]'
_cell_volume [699.6130]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1905 0.5051 0.6206 1
Sn Sn1 4 0.0308 0.7500 0.1105 1
S S2 8 0.0637 0.5131 0.2757 1
S S3 4 0.1897 0.2500 0.9025 1
S S4 4 0.1985 0.7500 0.8944 1
] | 2.041 | 0.4596 |
MP | Ba3Lu4O9 | data_[Ba9Lu12O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.0277]
_cell_length_b [6.0277]
_cell_length_c [25.0649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ba3Lu4O9]
_chemical_formula_sum '[Ba9 Lu12 O27]'
_cell_volume [788.6844]
_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
[
Ba Ba0 3 0.0000 0.0000 0.1613 1
Ba Ba1 3 0.0000 0.0000 0.5815 1
Ba Ba2 3 0.0000 0.0000 0.9973 1
Lu Lu3 3 0.0000 0.0000 0.2978 1
Lu Lu4 3 0.0000 0.0000 0.4222 1
Lu Lu5 3 0.0000 0.0000 0.7365 1
Lu Lu6 3 0.0000 0.0000 0.8607 1
O O7 9 0.0113 0.5401 0.0227 1
O O8 9 0.1501 0.8043 0.4685 1
O O9 9 0.1618 0.8282 0.9125 1
] | 3.168 | 0.5612 |
MP | LiMnF3 | data_[Li8Mn8F24]
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 [Pbcn]
_cell_length_a [10.0684]
_cell_length_b [9.3397]
_cell_length_c [5.8908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li8 Mn8 F24]'
_cell_volume [553.9438]
_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 0.2033 0.4203 0.9512 1
Mn Mn1 4 0.0000 0.0937 0.7500 1
Mn Mn2 4 0.0000 0.2823 0.2500 1
F F3 8 0.0991 0.2507 0.9306 1
F F4 8 0.1038 0.0874 0.4143 1
F F5 8 0.1538 0.4302 0.2653 1
] | 3.599 | 0.5919 |
MP | TlCu7Se4 | data_[Tl2Cu14Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.8368]
_cell_length_b [3.9338]
_cell_length_c [10.4553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6059]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlCu7Se4]
_chemical_formula_sum '[Tl2 Cu14 Se8]'
_cell_volume [434.4487]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.4971 0.5000 0.9980 1
Cu Cu1 2 0.0230 0.0000 0.3979 1
Cu Cu2 2 0.1319 0.5000 0.6514 1
Cu Cu3 2 0.2185 0.0000 0.8942 1
Cu Cu4 2 0.2869 0.5000 0.1162 1
Cu Cu5 2 0.3199 0.0000 0.5332 1
Cu Cu6 2 0.3735 0.0000 0.3492 1
Cu Cu7 2 0.4762 0.5000 0.6019 1
Se Se8 2 0.0658 0.5000 0.8143 1
Se Se9 2 0.2405 0.0000 0.6704 1
Se Se10 2 0.2515 0.5000 0.3251 1
Se Se11 2 0.4366 0.0000 0.1882 1
] | 0.051 | 0.0383 |
MP | Ba2LiGe3 | data_[Ba32Li16Ge48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.9572]
_cell_length_b [15.5707]
_cell_length_c [19.7285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Ba2LiGe3]
_chemical_formula_sum '[Ba32 Li16 Ge48]'
_cell_volume [2751.5401]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.0000 0.0000 0.1223 1
Ba Ba1 16 0.0000 0.0000 0.3760 1
Li Li2 16 0.0000 0.1680 0.5000 1
Ge Ge3 32 0.0046 0.1683 0.2539 1
Ge Ge4 16 0.0000 0.1636 0.0000 1
] | 0.078 | 0.0532 |
MP | Ag2P2PdO7 | data_[Ag8P8Pd4O28]
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
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.0199]
_cell_length_b [5.8104]
_cell_length_c [8.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ag2P2PdO7]
_chemical_formula_sum '[Ag8 P8 Pd4 O28]'
_cell_volume [692.0896]
_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 8 0.2344 0.1409 0.2937 1
P P1 8 0.1009 0.3424 0.8421 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
O O3 8 0.1039 0.2072 0.0050 1
O O4 8 0.1056 0.1865 0.6950 1
O O5 8 0.1787 0.4799 0.4047 1
O O6 4 0.0000 0.4738 0.7500 1
] | 1.167 | 0.3437 |
MP | Ca2MgN2 | data_[Ca8Mg4N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3679]
_cell_length_b [8.2399]
_cell_length_c [6.2349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2MgN2]
_chemical_formula_sum '[Ca8 Mg4 N8]'
_cell_volume [323.7440]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0757 0.1340 0.6907 1
Ca Ca1 4 0.3348 0.6344 0.4459 1
Mg Mg2 4 0.3746 0.1111 0.3815 1
N N3 4 0.2717 0.5928 0.0556 1
N N4 4 0.2838 0.1587 0.0446 1
] | 1.332 | 0.3695 |
MP | AgSnPd2 | data_[Ag2Sn2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1851]
_cell_length_b [11.0166]
_cell_length_c [15.5748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [AgSnPd2]
_chemical_formula_sum '[Ag2 Sn2 Pd4]'
_cell_volume [1747.5784]
_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
[
Ag Ag0 2 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2378 0.5000 0.5000 1
] | 0.815 | 0.2791 |
MP | CsH2F3 | data_[Cs8H16F24]
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 [P2_12_12_1]
_cell_length_a [7.5010]
_cell_length_b [9.2934]
_cell_length_c [11.6049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsH2F3]
_chemical_formula_sum '[Cs8 H16 F24]'
_cell_volume [808.9726]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0153 0.3572 0.1103 1
Cs Cs1 4 0.0269 0.2848 0.6619 1
H H2 4 0.0331 0.2614 0.3876 1
H H3 4 0.0367 0.0873 0.9410 1
H H4 4 0.2064 0.0231 0.1190 1
H H5 4 0.2157 0.4908 0.3736 1
F F6 4 0.0638 0.6206 0.6144 1
F F7 4 0.0648 0.6860 0.0961 1
F F8 4 0.1620 0.3537 0.3649 1
F F9 4 0.1689 0.0450 0.0061 1
F F10 4 0.2342 0.4063 0.8751 1
F F11 4 0.2435 0.0104 0.2031 1
] | 7.015 | 0.7588 |
MP | FeH9(NF)3 | data_[Fe4H36N12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5561]
_cell_length_b [9.6727]
_cell_length_c [10.6814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.6089]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeH9(NF)3]
_chemical_formula_sum '[Fe4 H36 N12 F12]'
_cell_volume [574.5782]
_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 0.2302 0.7500 0.3578 1
H H1 4 0.0162 0.1717 0.0515 1
H H2 4 0.0568 0.5177 0.1665 1
H H3 4 0.0671 0.0576 0.1867 1
H H4 4 0.2127 0.2095 0.2570 1
H H5 4 0.2386 0.5908 0.1514 1
H H6 4 0.3337 0.2474 0.5413 1
H H7 4 0.3500 0.0015 0.8214 1
H H8 4 0.4217 0.0849 0.5695 1
H H9 4 0.4750 0.6803 0.7645 1
N N10 4 0.0505 0.1620 0.1621 1
N N11 4 0.2183 0.5692 0.2353 1
N N12 4 0.4800 0.1829 0.6205 1
F F13 4 0.0061 0.1636 0.8665 1
F F14 4 0.2384 0.5817 0.9646 1
F F15 4 0.4675 0.6632 0.5814 1
] | 3.075 | 0.5541 |
MP | HPbClO | data_[H4Pb4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1854]
_cell_length_b [4.0697]
_cell_length_c [9.9575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HPbClO]
_chemical_formula_sum '[H4 Pb4 Cl4 O4]'
_cell_volume [291.1792]
_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 0.2194 0.2500 0.1126 1
Pb Pb1 4 0.2015 0.7500 0.9110 1
Cl Cl2 4 0.0589 0.2500 0.6780 1
O O3 4 0.1301 0.2500 0.0388 1
] | 3.305 | 0.5714 |
MP | Fe2GeS4 | data_[Fe8Ge4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.6917]
_cell_length_b [6.7745]
_cell_length_c [5.5999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2GeS4]
_chemical_formula_sum '[Fe8 Ge4 S16]'
_cell_volume [443.5411]
_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 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2307 0.2500 0.4991 1
Ge Ge2 4 0.0931 0.7500 0.5585 1
S S3 8 0.1679 0.0093 0.7591 1
S S4 4 0.0761 0.2500 0.2457 1
S S5 4 0.0948 0.7500 0.1530 1
] | 0.397 | 0.1757 |
MP | Nb2MoW | data_[Nb4Mo2W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2164]
_cell_length_b [11.0083]
_cell_length_c [15.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Nb2MoW]
_chemical_formula_sum '[Nb4 Mo2 W2]'
_cell_volume [1579.5931]
_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
[
Nb Nb0 4 0.2482 0.0000 0.0000 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
W W2 2 0.0000 0.5000 0.5000 1
] | 0.113 | 0.0707 |
MP | K6CoS4 | data_[K12Co2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.8083]
_cell_length_b [9.8083]
_cell_length_c [7.7173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6CoS4]
_chemical_formula_sum '[K12 Co2 S8]'
_cell_volume [642.9669]
_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 6 0.0587 0.5293 0.8664 1
K K1 6 0.1466 0.2932 0.5424 1
Co Co2 2 0.3333 0.6667 0.2527 1
S S3 6 0.2004 0.4008 0.1561 1
S S4 2 0.3333 0.6667 0.5595 1
] | 0.438 | 0.1878 |
MP | MgH24C6N12(ClO6)2 | data_[Mg2H48C12N24Cl4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5696]
_cell_length_b [7.4377]
_cell_length_c [16.4141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7852]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH24C6N12(ClO6)2]
_chemical_formula_sum '[Mg2 H48 C12 N24 Cl4 O24]'
_cell_volume [1141.5905]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0174 0.6955 0.7203 1
H H2 4 0.0738 0.1006 0.5744 1
H H3 4 0.1263 0.1734 0.2875 1
H H4 4 0.1388 0.1731 0.4526 1
H H5 4 0.2253 0.0935 0.6836 1
H H6 4 0.2266 0.6770 0.8632 1
H H7 4 0.2372 0.7046 0.4573 1
H H8 4 0.2569 0.6173 0.6823 1
H H9 4 0.3071 0.1207 0.4608 1
H H10 4 0.3296 0.6857 0.2442 1
H H11 4 0.4827 0.0218 0.1156 1
H H12 4 0.4988 0.2053 0.0534 1
C C13 4 0.0485 0.6678 0.3386 1
C C14 4 0.1510 0.6513 0.1185 1
C C15 4 0.2982 0.1627 0.0378 1
N N16 4 0.0227 0.2149 0.2513 1
N N17 4 0.1482 0.0278 0.6280 1
N N18 4 0.1811 0.7362 0.3895 1
N N19 4 0.2441 0.2025 0.4760 1
N N20 4 0.2536 0.7470 0.1875 1
N N21 4 0.4418 0.1374 0.0790 1
Cl Cl22 4 0.4544 0.1436 0.3434 1
O O23 4 0.0090 0.0616 0.1277 1
O O24 4 0.0552 0.7296 0.0465 1
O O25 4 0.2186 0.0631 0.0575 1
O O26 4 0.3259 0.0367 0.3330 1
O O27 4 0.4001 0.1757 0.7981 1
O O28 4 0.4543 0.6752 0.0555 1
] | 5.48 | 0.6962 |
MP | CNCl | data_[C12N12Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2622]
_cell_length_b [7.6673]
_cell_length_c [8.2756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3106]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CNCl]
_chemical_formula_sum '[C12 N12 Cl12]'
_cell_volume [740.8548]
_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
[
C C0 8 0.0868 0.4089 0.7591 1
C C1 4 0.0000 0.1567 0.7500 1
N N2 8 0.0927 0.2350 0.7593 1
N N3 4 0.0000 0.4953 0.2500 1
Cl Cl4 8 0.2017 0.4790 0.2705 1
Cl Cl5 4 0.0000 0.0665 0.2500 1
] | 3.794 | 0.6048 |
MP | Na10B18H6O35 | data_[Na10B18H6O35]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7524]
_cell_length_b [9.4669]
_cell_length_c [11.9329]
_cell_angle_alpha [83.4191]
_cell_angle_beta [75.5206]
_cell_angle_gamma [81.4654]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na10B18H6O35]
_chemical_formula_sum '[Na10 B18 H6 O35]'
_cell_volume [728.0042]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0201 0.9416 0.7691 1
Na Na1 1 0.2240 0.5587 0.6115 1
Na Na2 1 0.2439 0.4242 0.0921 1
Na Na3 1 0.3888 0.8097 0.0635 1
Na Na4 1 0.3987 0.1551 0.6133 1
Na Na5 1 0.5892 0.8228 0.3779 1
Na Na6 1 0.6055 0.1868 0.9421 1
Na Na7 1 0.7613 0.5786 0.9058 1
Na Na8 1 0.7817 0.4603 0.3823 1
Na Na9 1 0.9959 0.0360 0.2304 1
B B10 1 0.0279 0.6608 0.2319 1
B B11 1 0.0492 0.7294 0.4273 1
B B12 1 0.1155 0.1959 0.9337 1
B B13 1 0.2224 0.2309 0.3828 1
B B14 1 0.2518 0.4220 0.8367 1
B B15 1 0.3509 0.6714 0.8277 1
B B16 1 0.3676 0.6271 0.2932 1
B B17 1 0.3982 0.8440 0.6494 1
B B18 1 0.4348 0.1248 0.2048 1
B B19 1 0.5677 0.8727 0.7969 1
B B20 1 0.5972 0.1644 0.3517 1
B B21 1 0.6298 0.3714 0.7093 1
B B22 1 0.6486 0.3295 0.1729 1
B B23 1 0.7485 0.5761 0.1611 1
B B24 1 0.7726 0.7604 0.6167 1
B B25 1 0.8867 0.8006 0.0704 1
B B26 1 0.9507 0.3057 0.5680 1
B B27 1 0.9692 0.3324 0.7738 1
H H28 1 0.2079 0.8897 0.5253 1
H H29 1 0.2958 0.0667 0.0846 1
H H30 1 0.7074 0.9323 0.9166 1
H H31 1 0.8009 0.1625 0.4518 1
H H32 1 0.9380 0.9442 0.4312 1
H H33 1 0.9936 0.9905 0.9991 1
O O34 1 0.0258 0.2775 0.4527 1
O O35 1 0.0578 0.4507 0.7999 1
O O36 1 0.0629 0.2980 0.6482 1
O O37 1 0.0712 0.8853 0.4048 1
O O38 1 0.0967 0.0922 0.0221 1
O O39 1 0.2262 0.1896 0.2764 1
O O40 1 0.2498 0.2981 0.9250 1
O O41 1 0.2605 0.6227 0.2091 1
O O42 1 0.2619 0.9296 0.5830 1
O O43 1 0.2676 0.6556 0.4060 1
O O44 1 0.2949 0.5444 0.8887 1
O O45 1 0.2949 0.7208 0.7251 1
O O46 1 0.3940 0.2322 0.4227 1
O O47 1 0.4014 0.0257 0.1299 1
O O48 1 0.4214 0.3877 0.7280 1
O O49 1 0.4332 0.9431 0.7256 1
O O50 1 0.4704 0.7462 0.8733 1
O O51 1 0.5281 0.2524 0.1303 1
O O52 1 0.5667 0.0583 0.2808 1
O O53 1 0.5801 0.6117 0.2683 1
O O54 1 0.5952 0.7779 0.5753 1
O O55 1 0.6082 0.9735 0.8688 1
O O56 1 0.7025 0.2837 0.2769 1
O O57 1 0.7044 0.4542 0.1084 1
O O58 1 0.7217 0.0941 0.4326 1
O O59 1 0.7368 0.3434 0.5945 1
O O60 1 0.7388 0.3740 0.7916 1
O O61 1 0.7534 0.7017 0.0717 1
O O62 1 0.7694 0.8046 0.7241 1
O O63 1 0.9097 0.9071 0.9808 1
O O64 1 0.9344 0.6809 0.3538 1
O O65 1 0.9446 0.5452 0.1940 1
O O66 1 0.9558 0.6963 0.5524 1
O O67 1 0.9969 0.7965 0.1542 1
O O68 1 0.9997 0.2015 0.8500 1
] | 4.681 | 0.6567 |
MP | Li4Cr3Co2Sb3O16 | data_[Li8Cr6Co4Sb6O32]
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
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5391]
_cell_length_b [6.1292]
_cell_length_c [9.8568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3918]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Cr3Co2Sb3O16]
_chemical_formula_sum '[Li8 Cr6 Co4 Sb6 O32]'
_cell_volume [636.6976]
_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 0.0099 0.0000 0.9943 1
Li Li1 2 0.0114 0.0000 0.5094 1
Li Li2 2 0.1709 0.5000 0.0999 1
Li Li3 2 0.3360 0.0000 0.6271 1
Cr Cr4 4 0.0840 0.2533 0.7848 1
Cr Cr5 2 0.1680 0.0000 0.2842 1
Co Co6 2 0.1538 0.5000 0.5241 1
Co Co7 2 0.3271 0.0000 0.9821 1
Sb Sb8 4 0.4150 0.2472 0.2843 1
Sb Sb9 2 0.3297 0.5000 0.7848 1
O O10 4 0.0745 0.2364 0.3937 1
O O11 4 0.2428 0.2765 0.6656 1
O O12 4 0.2597 0.2277 0.1718 1
O O13 4 0.4187 0.2667 0.8982 1
O O14 2 0.0173 0.5000 0.6688 1
O O15 2 0.1592 0.0000 0.8939 1
O O16 2 0.1672 0.5000 0.8947 1
O O17 2 0.3331 0.0000 0.3970 1
O O18 2 0.3444 0.5000 0.3973 1
O O19 2 0.4869 0.0000 0.1691 1
O O20 2 0.4985 0.5000 0.6885 1
O O21 2 0.4998 0.5000 0.1803 1
] | 0.646 | 0.2418 |
MP | Sm2InCuS5 | data_[Sm8In4Cu4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5085]
_cell_length_b [3.8688]
_cell_length_c [16.6201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm2InCuS5]
_chemical_formula_sum '[Sm8 In4 Cu4 S20]'
_cell_volume [739.9985]
_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 0.0259 0.7500 0.1799 1
Sm Sm1 4 0.1344 0.2500 0.5959 1
In In2 4 0.1946 0.2500 0.3615 1
Cu Cu3 4 0.0821 0.2500 0.9959 1
S S4 4 0.0139 0.7500 0.6950 1
S S5 4 0.0960 0.7500 0.9196 1
S S6 4 0.1089 0.7500 0.4646 1
S S7 4 0.1843 0.2500 0.1125 1
S S8 4 0.2413 0.2500 0.7683 1
] | 1.124 | 0.3366 |
MP | Ti3H2O7 | data_[Ti6H4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
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 [3.7761]
_cell_length_b [9.4723]
_cell_length_c [16.9411]
_cell_angle_alpha [98.2564]
_cell_angle_beta [95.9012]
_cell_angle_gamma [90.1868]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti3H2O7]
_chemical_formula_sum '[Ti6 H4 O14]'
_cell_volume [596.3986]
_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
[
Ti Ti0 2 0.2101 0.8278 0.4005 1
Ti Ti1 2 0.2145 0.5202 0.4270 1
Ti Ti2 2 0.2301 0.2095 0.4594 1
H H3 2 0.0128 0.8048 0.2374 1
H H4 2 0.0978 0.9658 0.2749 1
O O5 2 0.1735 0.6413 0.3493 1
O O6 2 0.1898 0.8690 0.2704 1
O O7 2 0.1926 0.3353 0.3825 1
O O8 2 0.2004 0.0386 0.4033 1
O O9 2 0.2537 0.7600 0.5060 1
O O10 2 0.2690 0.4530 0.5397 1
O O11 2 0.2840 0.1594 0.5754 1
] | 2.884 | 0.5389 |
MP | Mn2OF3 | data_[Mn8O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pnma]
_cell_length_a [10.6320]
_cell_length_b [6.0319]
_cell_length_c [4.8088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2OF3]
_chemical_formula_sum '[Mn8 O4 F12]'
_cell_volume [308.3907]
_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
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2178 0.2500 0.9557 1
O O2 4 0.0671 0.2500 0.6942 1
F F3 8 0.1613 0.0012 0.2526 1
F F4 4 0.1020 0.7500 0.7028 1
] | 0.993 | 0.3136 |
MP | La5B4N9 | data_[La20B16N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [9.8143]
_cell_length_b [12.6582]
_cell_length_c [7.7195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [La5B4N9]
_chemical_formula_sum '[La20 B16 N36]'
_cell_volume [958.9974]
_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 8 0.3459 0.0853 0.5036 1
La La1 4 0.0050 0.0047 0.7500 1
La La2 4 0.0104 0.2500 0.0000 1
La La3 4 0.3602 0.6782 0.2500 1
B B4 8 0.2257 0.6292 0.5935 1
B B5 4 0.2448 0.2413 0.2500 1
B B6 4 0.4339 0.5854 0.7500 1
N N7 8 0.1414 0.5868 0.0399 1
N N8 8 0.3758 0.6201 0.5827 1
N N9 4 0.1546 0.1465 0.2500 1
N N10 4 0.1592 0.6761 0.7500 1
N N11 4 0.1790 0.1528 0.7500 1
N N12 4 0.3929 0.2264 0.2500 1
N N13 4 0.4662 0.0017 0.7500 1
] | 1.307 | 0.3658 |
MP | K2CeAg3Te4 | data_[K8Ce4Ag12Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.3434]
_cell_length_b [4.6795]
_cell_length_c [15.5146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2CeAg3Te4]
_chemical_formula_sum '[K8 Ce4 Ag12 Te16]'
_cell_volume [1259.1539]
_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 0.0816 0.2500 0.8992 1
K K1 4 0.1159 0.2500 0.6557 1
Ce Ce2 4 0.1427 0.7500 0.2717 1
Ag Ag3 4 0.0320 0.2500 0.4302 1
Ag Ag4 4 0.2226 0.2500 0.0980 1
Ag Ag5 4 0.2270 0.2500 0.4526 1
Te Te6 4 0.0179 0.2500 0.2502 1
Te Te7 4 0.1240 0.7500 0.4840 1
Te Te8 4 0.1383 0.7500 0.0610 1
Te Te9 4 0.2273 0.7500 0.7769 1
] | 0.039 | 0.031 |
MP | Mo(PO3)4 | data_[Mo4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6552]
_cell_length_b [13.1299]
_cell_length_c [12.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.2697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mo(PO3)4]
_chemical_formula_sum '[Mo4 P16 O48]'
_cell_volume [942.5361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.1048 0.2263 0.0152 1
P P1 4 0.0214 0.1344 0.7302 1
P P2 4 0.1683 0.5878 0.2572 1
P P3 4 0.3707 0.6427 0.7809 1
P P4 4 0.4757 0.0795 0.2750 1
O O5 4 0.0225 0.0180 0.7000 1
O O6 4 0.0272 0.6520 0.1202 1
O O7 4 0.0842 0.1945 0.6542 1
O O8 4 0.1671 0.1570 0.8894 1
O O9 4 0.2094 0.6512 0.6205 1
O O10 4 0.2152 0.6265 0.3869 1
O O11 4 0.2286 0.1011 0.1402 1
O O12 4 0.2342 0.6549 0.8401 1
O O13 4 0.3940 0.5507 0.2854 1
O O14 4 0.4110 0.6530 0.1081 1
O O15 4 0.4373 0.2163 0.6360 1
O O16 4 0.4684 0.5309 0.8310 1
] | 1.848 | 0.4378 |
MP | GaP | data_[Ga8P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.7435]
_cell_length_b [6.7435]
_cell_length_c [6.7435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [GaP]
_chemical_formula_sum '[Ga8 P8]'
_cell_volume [306.6605]
_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
[
Ga Ga0 8 0.1588 0.6588 0.8412 1
P P1 8 0.1410 0.1410 0.1410 1
] | 0.211 | 0.1125 |
MP | Na5Nd4Si4O17 | data_[Na10Nd8Si8O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.0095]
_cell_length_b [12.0095]
_cell_length_c [5.5568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Nd4Si4O17]
_chemical_formula_sum '[Na10 Nd8 Si8 O34]'
_cell_volume [801.4376]
_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 0.0898 0.1050 0.7401 1
Na Na1 2 0.0000 0.5000 0.2500 1
Nd Nd2 8 0.1167 0.6822 0.7294 1
Si Si3 8 0.1022 0.2519 0.2407 1
O O4 8 0.0349 0.2889 0.9957 1
O O5 8 0.0468 0.3105 0.4794 1
O O6 8 0.1059 0.1153 0.2694 1
O O7 8 0.2017 0.7305 0.3020 1
O O8 2 0.0000 0.5000 0.7500 1
] | 0.055 | 0.0406 |
MP | LiVP3HO10 | data_[Li2V2P6H2O20]
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
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 [6.5210]
_cell_length_b [7.5360]
_cell_length_c [8.2443]
_cell_angle_alpha [73.3490]
_cell_angle_beta [70.6172]
_cell_angle_gamma [83.3447]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVP3HO10]
_chemical_formula_sum '[Li2 V2 P6 H2 O20]'
_cell_volume [366.0612]
_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 0.2884 0.6857 0.5956 1
V V1 2 0.1893 0.6384 0.0201 1
P P2 2 0.1372 0.0339 0.1339 1
P P3 2 0.3133 0.2457 0.3062 1
P P4 2 0.3784 0.3118 0.8355 1
H H5 2 0.3153 0.2208 0.5760 1
O O6 2 0.0618 0.8390 0.8420 1
O O7 2 0.1054 0.8305 0.1709 1
O O8 2 0.1660 0.4028 0.2442 1
O O9 2 0.1674 0.4382 0.8780 1
O O10 2 0.2377 0.1664 0.5135 1
O O11 2 0.2713 0.0609 0.2566 1
O O12 2 0.2977 0.1000 0.9341 1
O O13 2 0.4437 0.7201 0.7547 1
O O14 2 0.4709 0.3199 0.6395 1
O O15 2 0.4737 0.6526 0.0703 1
] | 2.765 | 0.529 |
MP | Li3VF6 | data_[Li12V4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6825]
_cell_length_b [5.4256]
_cell_length_c [10.0936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li12 V4 F24]'
_cell_volume [526.3434]
_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 0.1056 0.2156 0.5508 1
Li Li1 4 0.3146 0.3194 0.1784 1
Li Li2 4 0.4093 0.1245 0.4475 1
V V3 4 0.1604 0.2021 0.8509 1
F F4 4 0.0103 0.1858 0.7030 1
F F5 4 0.0175 0.0610 0.9540 1
F F6 4 0.0891 0.4859 0.4301 1
F F7 4 0.2534 0.1142 0.3064 1
F F8 4 0.2543 0.3600 0.7108 1
F F9 4 0.2931 0.1420 0.0137 1
] | 2.549 | 0.51 |
MP | Dy2SO2 | data_[Dy4S2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7992]
_cell_length_b [3.7992]
_cell_length_c [13.3777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Dy2SO2]
_chemical_formula_sum '[Dy4 S2 O4]'
_cell_volume [167.2262]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.3333 0.6667 0.8920 1
S S1 2 0.0000 0.0000 0.2500 1
O O2 4 0.3333 0.6667 0.0649 1
] | 2.861 | 0.537 |
MP | HoHO2 | data_[Ho2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4857]
_cell_length_b [4.8485]
_cell_length_c [5.4639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HoHO2]
_chemical_formula_sum '[Ho2 H2 O4]'
_cell_volume [92.3439]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.7232 0.9825 1
H H1 2 0.0000 0.8065 0.4626 1
O O2 2 0.0000 0.5177 0.6212 1
O O3 2 0.0000 0.9787 0.3565 1
] | 4.757 | 0.6607 |
MP | BeF2 | data_[Be3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [4.9169]
_cell_length_b [4.9169]
_cell_length_c [5.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [BeF2]
_chemical_formula_sum '[Be3 F6]'
_cell_volume [112.8624]
_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
[
Be Be0 3 0.0000 0.5000 0.6667 1
F F1 6 0.2099 0.4198 0.5000 1
] | 8.087 | 0.7952 |
MP | Ca2CuAs2(H2O5)2 | data_[Ca4Cu2As4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0201]
_cell_length_b [12.8552]
_cell_length_c [5.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2CuAs2(H2O5)2]
_chemical_formula_sum '[Ca4 Cu2 As4 H8 O20]'
_cell_volume [424.3725]
_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 4 0.4356 0.1221 0.7805 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
As As2 4 0.2281 0.6223 0.0468 1
H H3 4 0.0895 0.2062 0.0093 1
H H4 4 0.2976 0.1425 0.2019 1
O O5 4 0.0452 0.1784 0.5176 1
O O6 4 0.1779 0.1355 0.0333 1
O O7 4 0.2388 0.5381 0.8166 1
O O8 4 0.3091 0.5532 0.3141 1
O O9 4 0.4553 0.7068 0.0568 1
] | 0.733 | 0.2616 |
MP | KBi2F7 | data_[K1Bi2F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9838]
_cell_length_b [4.3270]
_cell_length_c [10.7767]
_cell_angle_alpha [88.6481]
_cell_angle_beta [87.2524]
_cell_angle_gamma [63.0443]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBi2F7]
_chemical_formula_sum '[K1 Bi2 F7]'
_cell_volume [165.3968]
_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 0.7272 0.6589 0.6706 1
Bi Bi1 1 0.3731 0.1988 0.3383 1
Bi Bi2 1 0.9488 0.1015 0.9773 1
F F3 1 0.0457 0.0028 0.7775 1
F F4 1 0.0522 0.9665 0.2565 1
F F5 1 0.1294 0.0674 0.5147 1
F F6 1 0.3830 0.3243 0.8904 1
F F7 1 0.3984 0.2827 0.1320 1
F F8 1 0.6915 0.6880 0.9849 1
F F9 1 0.7274 0.6137 0.3624 1
] | 4.676 | 0.6564 |
MP | Ba3(InN2)2 | data_[Ba12In8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2075]
_cell_length_b [9.6683]
_cell_length_c [6.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3(InN2)2]
_chemical_formula_sum '[Ba12 In8 N16]'
_cell_volume [754.8735]
_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 0.1177 0.1401 0.5662 1
Ba Ba1 4 0.0000 0.3972 0.2500 1
In In2 8 0.2078 0.3825 0.9111 1
N N3 8 0.1191 0.1832 0.0100 1
N N4 8 0.1640 0.4200 0.5731 1
] | 0.931 | 0.302 |
MP | KSm(SeO4)2 | data_[K4Sm4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9267]
_cell_length_b [7.4372]
_cell_length_c [11.0888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSm(SeO4)2]
_chemical_formula_sum '[K4 Sm4 Se8 O32]'
_cell_volume [735.9257]
_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 0.4358 0.1477 0.6600 1
Sm Sm1 4 0.0543 0.6665 0.3482 1
Se Se2 4 0.1879 0.1655 0.3927 1
Se Se3 4 0.2749 0.6588 0.5892 1
O O4 4 0.0925 0.0018 0.3150 1
O O5 4 0.1102 0.5517 0.5562 1
O O6 4 0.1254 0.1732 0.5329 1
O O7 4 0.1368 0.1571 0.8033 1
O O8 4 0.2453 0.6823 0.1938 1
O O9 4 0.2949 0.7462 0.9527 1
O O10 4 0.3708 0.1439 0.3960 1
O O11 4 0.4079 0.5200 0.6325 1
] | 3.386 | 0.5772 |
MP | LiMn2F5 | data_[Li4Mn8F20]
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 [Pnnm]
_cell_length_a [8.6942]
_cell_length_b [8.8727]
_cell_length_c [6.5141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [LiMn2F5]
_chemical_formula_sum '[Li4 Mn8 F20]'
_cell_volume [502.5077]
_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 0.2444 0.2387 0.0000 1
Mn Mn1 4 0.0000 0.0000 0.2525 1
Mn Mn2 4 0.1411 0.6283 0.0000 1
F F3 8 0.2150 0.1240 0.2458 1
F F4 4 0.0763 0.8614 0.5000 1
F F5 4 0.0859 0.8639 0.0000 1
F F6 4 0.0989 0.3931 0.0000 1
] | 3.358 | 0.5752 |
MP | VAgHgO4 | data_[V4Ag4Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5946]
_cell_length_b [5.5838]
_cell_length_c [7.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [VAgHgO4]
_chemical_formula_sum '[V4 Ag4 Hg4 O16]'
_cell_volume [423.7652]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1868 0.5034 0.2301 1
Ag Ag1 4 0.1380 0.4899 0.7215 1
Hg Hg2 2 0.0000 0.0089 0.0000 1
Hg Hg3 2 0.0000 0.9729 0.5000 1
O O4 4 0.1187 0.3825 0.4078 1
O O5 4 0.1337 0.3537 0.0250 1
O O6 4 0.1391 0.9465 0.7324 1
O O7 4 0.1429 0.8078 0.2119 1
] | 1.22 | 0.3523 |
MP | SrCaTi2O6 | data_[Sr4Ca4Ti8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.7917]
_cell_length_b [7.8908]
_cell_length_c [7.7864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrCaTi2O6]
_chemical_formula_sum '[Sr4 Ca4 Ti8 O24]'
_cell_volume [478.7345]
_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 0.0000 0.0017 0.7500 1
Ca Ca1 4 0.0000 0.4984 0.2500 1
Ti Ti2 8 0.2500 0.2500 0.0000 1
O O3 8 0.0000 0.2553 0.5417 1
O O4 8 0.2084 0.2553 0.2500 1
O O5 8 0.2499 0.0000 0.0000 1
] | 1.984 | 0.4534 |
MP | NaDyH2S2O9 | data_[Na3Dy3H6S6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Dy 1.2200 1.7500 1.1310
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 [P3_121]
_cell_length_a [6.9098]
_cell_length_b [6.9098]
_cell_length_c [12.8963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [NaDyH2S2O9]
_chemical_formula_sum '[Na3 Dy3 H6 S6 O27]'
_cell_volume [533.2441]
_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
[
Na Na0 3 0.0000 0.4882 0.1667 1
Dy Dy1 3 0.0000 0.4431 0.6667 1
H H2 6 0.0111 0.9644 0.0566 1
S S3 6 0.0152 0.4566 0.9048 1
O O4 6 0.1147 0.3764 0.5007 1
O O5 6 0.1328 0.6546 0.8350 1
O O6 6 0.1366 0.6150 0.3546 1
O O7 6 0.1738 0.4154 0.9655 1
O O8 3 0.0000 0.0961 0.6667 1
] | 5.566 | 0.7001 |
MP | Sr2Ta2O7 | data_[Sr8Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9899]
_cell_length_b [27.6595]
_cell_length_c [5.7557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr2Ta2O7]
_chemical_formula_sum '[Sr8 Ta8 O28]'
_cell_volume [635.1844]
_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 0.0000 0.2854 0.2500 1
Sr Sr1 4 0.0000 0.4466 0.7500 1
Ta Ta2 4 0.0000 0.0547 0.7500 1
Ta Ta3 4 0.0000 0.1591 0.2500 1
O O4 8 0.0000 0.0990 0.0076 1
O O5 8 0.0000 0.2058 0.0119 1
O O6 4 0.0000 0.0000 0.0000 1
O O7 4 0.0000 0.3509 0.7500 1
O O8 4 0.0000 0.4530 0.2500 1
] | 2.91 | 0.541 |
MP | ScBiO3 | data_[Sc8Bi8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9809]
_cell_length_b [5.8936]
_cell_length_c [10.1426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScBiO3]
_chemical_formula_sum '[Sc8 Bi8 O24]'
_cell_volume [564.4020]
_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
[
Sc Sc0 4 0.0000 0.2505 0.7500 1
Sc Sc1 4 0.2500 0.2500 0.5000 1
Bi Bi2 8 0.1335 0.1800 0.1333 1
O O3 8 0.0809 0.1877 0.5813 1
O O4 8 0.1462 0.0291 0.3365 1
O O5 8 0.1579 0.4705 0.8640 1
] | 2.678 | 0.5215 |
MP | Li5Ti2Fe3O10 | data_[Li5Ti2Fe3O10]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1680]
_cell_length_b [5.2384]
_cell_length_c [7.8407]
_cell_angle_alpha [72.0185]
_cell_angle_beta [71.1045]
_cell_angle_gamma [80.0753]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Ti2Fe3O10]
_chemical_formula_sum '[Li5 Ti2 Fe3 O10]'
_cell_volume [190.3992]
_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 0.4863 0.3996 0.2099 1
Li Li1 2 0.4948 0.7799 0.4050 1
Li Li2 1 0.0000 0.5000 0.5000 1
Ti Ti3 2 0.0218 0.9042 0.6942 1
Fe Fe4 2 0.0009 0.6874 0.1061 1
Fe Fe5 1 0.5000 0.0000 0.0000 1
O O6 2 0.2185 0.1342 0.4601 1
O O7 2 0.2289 0.5769 0.6603 1
O O8 2 0.2452 0.9512 0.8458 1
O O9 2 0.2503 0.3154 0.0670 1
O O10 2 0.2528 0.7841 0.2401 1
] | 1.5 | 0.3936 |
MP | CeZr7O16 | data_[Ce1Zr7O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [7.3530]
_cell_length_b [7.3530]
_cell_length_c [5.3323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [CeZr7O16]
_chemical_formula_sum '[Ce1 Zr7 O16]'
_cell_volume [288.2938]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Zr Zr1 4 0.2520 0.2520 0.5000 1
Zr Zr2 2 0.0000 0.5000 0.0006 1
Zr Zr3 1 0.5000 0.5000 0.0000 1
O O4 4 0.0000 0.2485 0.3011 1
O O5 4 0.0000 0.2653 0.7856 1
O O6 4 0.2449 0.5000 0.1911 1
O O7 4 0.2675 0.5000 0.6915 1
] | 2.158 | 0.4721 |
MP | LiTiCrO4 | data_[Li2Ti2Cr2O8]
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 [Pmc2_1]
_cell_length_a [2.9850]
_cell_length_b [5.0565]
_cell_length_c [9.6479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [LiTiCrO4]
_chemical_formula_sum '[Li2 Ti2 Cr2 O8]'
_cell_volume [145.6221]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.1901 0.0358 1
Ti Ti1 2 0.0000 0.2368 0.3570 1
Cr Cr2 2 0.5000 0.2655 0.6381 1
O O3 2 0.0000 0.0389 0.7194 1
O O4 2 0.0000 0.4418 0.5359 1
O O5 2 0.5000 0.0391 0.4646 1
O O6 2 0.5000 0.4348 0.2823 1
] | 1.89 | 0.4427 |
MP | Li2CoSn(PO4)2 | data_[Li8Co4Sn4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.9243]
_cell_length_b [5.8983]
_cell_length_c [12.1112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2CoSn(PO4)2]
_chemical_formula_sum '[Li8 Co4 Sn4 P8 O32]'
_cell_volume [696.1610]
_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 2 0.0042 0.2521 0.9980 1
Li Li1 2 0.2417 0.2569 0.5055 1
Li Li2 2 0.5037 0.2490 0.9979 1
Li Li3 2 0.7494 0.2493 0.4999 1
Co Co4 1 0.0208 0.0000 0.6855 1
Co Co5 1 0.4778 0.5000 0.3175 1
Co Co6 1 0.5195 0.0000 0.6808 1
Co Co7 1 0.9762 0.5000 0.3187 1
Sn Sn8 1 0.2289 0.0000 0.2206 1
Sn Sn9 1 0.2752 0.5000 0.7852 1
Sn Sn10 1 0.7279 0.0000 0.2169 1
Sn Sn11 1 0.7707 0.5000 0.7815 1
P P12 1 0.0320 0.0000 0.4204 1
P P13 1 0.2043 0.0000 0.8961 1
P P14 1 0.2998 0.5000 0.1044 1
P P15 1 0.4638 0.5000 0.5801 1
P P16 1 0.5342 0.0000 0.4169 1
P P17 1 0.7027 0.0000 0.8921 1
P P18 1 0.8001 0.5000 0.1048 1
P P19 1 0.9649 0.5000 0.5825 1
O O20 2 0.0868 0.2161 0.3673 1
O O21 2 0.1389 0.2062 0.8193 1
O O22 2 0.3634 0.2943 0.1818 1
O O23 2 0.4091 0.2845 0.6342 1
O O24 2 0.5897 0.2160 0.3640 1
O O25 2 0.6344 0.2062 0.8167 1
O O26 2 0.8642 0.2939 0.1822 1
O O27 2 0.9109 0.2844 0.6367 1
O O28 1 0.1116 0.0000 0.5452 1
O O29 1 0.1229 0.5000 0.5952 1
O O30 1 0.1427 0.0000 0.0039 1
O O31 1 0.1433 0.5000 0.0800 1
O O32 1 0.3609 0.0000 0.9176 1
O O33 1 0.3627 0.5000 0.9967 1
O O34 1 0.3763 0.0000 0.4008 1
O O35 1 0.3835 0.5000 0.4560 1
O O36 1 0.6125 0.0000 0.5419 1
O O37 1 0.6218 0.5000 0.5946 1
O O38 1 0.6435 0.5000 0.0813 1
O O39 1 0.6458 0.0000 0.0025 1
O O40 1 0.8590 0.0000 0.9097 1
O O41 1 0.8622 0.5000 0.9970 1
O O42 1 0.8740 0.0000 0.4057 1
O O43 1 0.8839 0.5000 0.4584 1
] | 2.341 | 0.4905 |
MP | Sm(ClO4)3 | data_[Sm6Cl18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.3911]
_cell_length_b [8.3911]
_cell_length_c [25.0165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Sm(ClO4)3]
_chemical_formula_sum '[Sm6 Cl18 O72]'
_cell_volume [1525.4493]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.0000 0.0000 0.0583 1
Cl Cl1 18 0.0113 0.3666 0.3336 1
O O2 18 0.0093 0.4629 0.3830 1
O O3 18 0.0653 0.5053 0.0071 1
O O4 18 0.0783 0.8388 0.1242 1
O O5 18 0.0893 0.2374 0.9868 1
] | 5.672 | 0.7049 |
MP | Li2VP2O7 | data_[Li8V4P8O28]
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 [P2_1/c]
_cell_length_a [5.1606]
_cell_length_b [13.7148]
_cell_length_c [9.3715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.7188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2VP2O7]
_chemical_formula_sum '[Li8 V4 P8 O28]'
_cell_volume [564.2085]
_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 0.0442 0.1034 0.8618 1
Li Li1 4 0.4318 0.1959 0.6668 1
V V2 4 0.0266 0.1600 0.2341 1
P P3 4 0.2601 0.6775 0.0313 1
P P4 4 0.4768 0.5264 0.2747 1
O O5 4 0.0174 0.1896 0.6481 1
O O6 4 0.2061 0.7286 0.1597 1
O O7 4 0.2258 0.5279 0.3172 1
O O8 4 0.2716 0.1029 0.1232 1
O O9 4 0.3000 0.5627 0.0757 1
O O10 4 0.3956 0.5731 0.7238 1
O O11 4 0.4434 0.2112 0.4551 1
] | 2.159 | 0.4722 |
MP | LiFe2C2O7 | data_[Li4Fe8C8O28]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [4.8828]
_cell_length_b [8.3867]
_cell_length_c [15.8295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1451]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiFe2C2O7]
_chemical_formula_sum '[Li4 Fe8 C8 O28]'
_cell_volume [648.2259]
_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 0.0013 0.0003 0.4959 1
Fe Fe1 4 0.0034 0.3292 0.8672 1
Fe Fe2 4 0.4963 0.1648 0.1351 1
C C3 4 0.0005 0.3330 0.4159 1
C C4 4 0.0010 0.3332 0.0861 1
O O5 4 0.1206 0.1933 0.0852 1
O O6 4 0.1469 0.4635 0.0852 1
O O7 4 0.2363 0.1593 0.5866 1
O O8 4 0.2655 0.3478 0.4154 1
O O9 4 0.3495 0.0416 0.9167 1
O O10 4 0.3884 0.3072 0.9163 1
O O11 4 0.4987 0.1591 0.2445 1
] | 1.508 | 0.3947 |
Subsets and Splits