Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | HgHOF | data_[Hg4H4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0132]
_cell_length_b [6.2176]
_cell_length_c [7.0221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HgHOF]
_chemical_formula_sum '[Hg4 H4 O4 F4]'
_cell_volume [218.8778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2490 0.4998 0.6242 1
H H1 4 0.1429 0.9958 0.6243 1
O O2 4 0.0328 0.4093 0.8750 1
F F3 4 0.0979 0.8917 0.1248 1
] | 1.459 | 0.0 | 0.388 | 0.0 |
MP | Mn2P5O16 | data_[Mn4P10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2/c]
_cell_length_a [4.9850]
_cell_length_b [6.6919]
_cell_length_c [19.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1023]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Mn2P5O16]
_chemical_formula_sum '[Mn4 P10 O32]'
_cell_volume [636.3927]
_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 4 0.2532 0.1771 0.4061 1
P P1 4 0.2405 0.1257 0.5760 1
P P2 4 0.2576 0.4571 0.1307 1
P P3 2 0.0000 0.2564 0.2500 1
O O4 4 0.0510 0.0521 0.9282 1
O O5 4 0.0578 0.3538 0.0835 1
O O6 4 0.1500 0.1378 0.3042 1
O O7 4 0.2026 0.4092 0.2120 1
O O8 4 0.2185 0.3091 0.6324 1
O O9 4 0.3430 0.2131 0.5077 1
O O10 4 0.4278 0.0227 0.1125 1
O O11 4 0.4482 0.4180 0.3843 1
] | 0.123 | 0.003 | 0.0753 | 0.0058 |
MP | Tl2InBi | data_[Tl4In2Bi2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.3156]
_cell_length_b [13.0846]
_cell_length_c [18.1996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Tl2InBi]
_chemical_formula_sum '[Tl4 In2 Bi2]'
_cell_volume [2694.6231]
_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 0.2461 0.5000 0.5000 1
In In1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
] | 0.271 | 1.039 | 0.1347 | 0.4643 |
MP | SrH12(ClO3)2 | data_[Sr1H12Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [7.9970]
_cell_length_b [7.9970]
_cell_length_c [4.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [SrH12(ClO3)2]
_chemical_formula_sum '[Sr1 H12 Cl2 O6]'
_cell_volume [232.3776]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
H H1 6 0.0998 0.4447 0.0931 1
H H2 6 0.1128 0.7561 0.5028 1
Cl Cl3 2 0.3333 0.6667 0.3812 1
O O4 3 0.0000 0.3217 0.0000 1
O O5 3 0.0000 0.7753 0.5000 1
] | 5.051 | 0.018 | 0.6757 | 0.0243 |
MP | Li4NbCo3O8 | data_[Li16Nb4Co12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.4692]
_cell_length_b [6.0110]
_cell_length_c [10.4268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4NbCo3O8]
_chemical_formula_sum '[Li16 Nb4 Co12 O32]'
_cell_volume [617.7730]
_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 0.2479 0.0024 0.7475 1
Li Li1 4 0.0000 0.2483 0.7500 1
Li Li2 4 0.0000 0.2513 0.2500 1
Nb Nb3 4 0.2500 0.2500 0.0000 1
Co Co4 4 0.0000 0.0000 0.0000 1
Co Co5 4 0.0000 0.5000 0.0000 1
Co Co6 4 0.2500 0.2500 0.5000 1
O O7 8 0.1111 0.2313 0.6020 1
O O8 8 0.1293 0.0138 0.8795 1
O O9 8 0.1300 0.4900 0.8805 1
O O10 8 0.1335 0.2480 0.1216 1
] | 0.808 | 0.063 | 0.2776 | 0.0651 |
MP | KS2N(O2F)2 | data_[K8S16N8O32F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.0387]
_cell_length_b [5.7062]
_cell_length_c [15.7303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KS2N(O2F)2]
_chemical_formula_sum '[K8 S16 N8 O32 F16]'
_cell_volume [1349.6249]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2066 0.2330 0.3173 1
K K1 4 0.2927 0.2160 0.0673 1
S S2 4 0.1072 0.6847 0.1689 1
S S3 4 0.1344 0.7403 0.4952 1
S S4 4 0.3666 0.7296 0.2442 1
S S5 4 0.3931 0.6934 0.9190 1
N N6 4 0.1387 0.6619 0.5915 1
N N7 4 0.3662 0.6490 0.3402 1
O O8 4 0.1226 0.0648 0.6639 1
O O9 4 0.1313 0.6948 0.7463 1
O O10 4 0.1632 0.5238 0.9769 1
O O11 4 0.1707 0.5504 0.4465 1
O O12 4 0.3280 0.5420 0.1947 1
O O13 4 0.3383 0.5332 0.7263 1
O O14 4 0.3648 0.0485 0.4159 1
O O15 4 0.3780 0.6749 0.4952 1
F F16 4 0.0000 0.7090 0.1621 1
F F17 4 0.0305 0.7420 0.4719 1
F F18 4 0.4697 0.7292 0.2213 1
F F19 4 0.4998 0.1787 0.5871 1
] | 5.444 | 0.09 | 0.6945 | 0.0857 |
MP | Ba2CdSe3 | data_[Ba8Cd4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4154]
_cell_length_b [4.5591]
_cell_length_c [18.1892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2CdSe3]
_chemical_formula_sum '[Ba8 Cd4 Se12]'
_cell_volume [780.7809]
_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 0.0778 0.7500 0.2156 1
Ba Ba1 4 0.2398 0.7500 0.9604 1
Cd Cd2 4 0.1245 0.7500 0.6332 1
Se Se3 4 0.0150 0.7500 0.4041 1
Se Se4 4 0.1181 0.2500 0.0721 1
Se Se5 4 0.1856 0.7500 0.7772 1
] | 1.575 | 0.001 | 0.4038 | 0.0024 |
MP | Cs2Cd3(B4O7)4 | data_[Cs8Cd12B64O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.8974]
_cell_length_b [7.7962]
_cell_length_c [13.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2Cd3(B4O7)4]
_chemical_formula_sum '[Cs8 Cd12 B64 O112]'
_cell_volume [2321.2727]
_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 0.2485 0.0102 0.5924 1
Cd Cd1 8 0.0008 0.2432 0.8995 1
Cd Cd2 4 0.0000 0.2573 0.2500 1
B B3 8 0.0700 0.4190 0.4212 1
B B4 8 0.0758 0.0826 0.0861 1
B B5 8 0.0872 0.0907 0.4192 1
B B6 8 0.0919 0.4206 0.0858 1
B B7 8 0.0943 0.4178 0.7502 1
B B8 8 0.0946 0.0754 0.7574 1
B B9 8 0.1870 0.0331 0.3443 1
B B10 8 0.1890 0.4835 0.6599 1
O O11 8 0.0616 0.2545 0.4576 1
O O12 8 0.0618 0.0482 0.3212 1
O O13 8 0.0648 0.4558 0.6539 1
O O14 8 0.0682 0.4419 0.9836 1
O O15 8 0.0690 0.0531 0.9865 1
O O16 8 0.0727 0.4429 0.3210 1
O O17 8 0.0748 0.2500 0.7860 1
O O18 8 0.0751 0.2462 0.1230 1
O O19 8 0.0771 0.0547 0.6503 1
O O20 8 0.1542 0.1054 0.4190 1
O O21 8 0.1592 0.4364 0.0834 1
O O22 8 0.1613 0.4300 0.7436 1
O O23 8 0.1614 0.0502 0.7660 1
O O24 8 0.2495 0.0519 0.3530 1
] | 4.553 | 0.002 | 0.6498 | 0.0042 |
MP | Li2MgCo13O28 | data_[Li2Mg1Co13O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5447]
_cell_length_b [8.1754]
_cell_length_c [8.6540]
_cell_angle_alpha [100.9074]
_cell_angle_beta [104.6657]
_cell_angle_gamma [105.6468]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MgCo13O28]
_chemical_formula_sum '[Li2 Mg1 Co13 O28]'
_cell_volume [477.8818]
_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 0.4207 0.7842 0.7081 1
Mg Mg1 1 0.5000 0.5000 0.5000 1
Co Co2 2 0.0718 0.2121 0.7844 1
Co Co3 2 0.1376 0.4218 0.5655 1
Co Co4 2 0.2116 0.6384 0.3526 1
Co Co5 2 0.2808 0.8485 0.1359 1
Co Co6 2 0.3571 0.0712 0.9289 1
Co Co7 2 0.4277 0.2836 0.7130 1
Co Co8 1 0.0000 0.0000 0.0000 1
O O9 2 0.0120 0.7787 0.0247 1
O O10 2 0.0576 0.4300 0.7577 1
O O11 2 0.0877 0.9913 0.8139 1
O O12 2 0.1358 0.6509 0.5476 1
O O13 2 0.1553 0.2008 0.5966 1
O O14 2 0.1993 0.8620 0.3236 1
O O15 2 0.2049 0.4175 0.3745 1
O O16 2 0.2736 0.0771 0.1176 1
O O17 2 0.3001 0.6340 0.1645 1
O O18 2 0.3417 0.2890 0.9002 1
O O19 2 0.3735 0.8475 0.9472 1
O O20 2 0.3975 0.5002 0.6946 1
O O21 2 0.4475 0.0618 0.7438 1
O O22 2 0.4764 0.7332 0.4687 1
] | 1.055 | 0.039 | 0.3247 | 0.0447 |
MP | Mo(WS3)2 | data_[Mo1W2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.1882]
_cell_length_b [3.1882]
_cell_length_c [29.1149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mo(WS3)2]
_chemical_formula_sum '[Mo1 W2 S6]'
_cell_volume [256.2891]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.6667 0.3333 0.0000 1
W W1 2 0.3333 0.6667 0.7687 1
S S2 2 0.3333 0.6667 0.0538 1
S S3 2 0.6667 0.3333 0.1773 1
S S4 2 0.6667 0.3333 0.7146 1
] | 1.272 | 0.005 | 0.3604 | 0.0088 |
MP | Al3Pb5F19 | data_[Al12Pb20F76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4cm]
_cell_length_a [14.3698]
_cell_length_b [14.3698]
_cell_length_c [7.5794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [108]
_chemical_formula_structural [Al3Pb5F19]
_chemical_formula_sum '[Al12 Pb20 F76]'
_cell_volume [1565.0666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1610 0.3390 0.4795 1
Al Al1 4 0.0000 0.0000 0.1833 1
Pb Pb2 16 0.0736 0.2250 0.0204 1
Pb Pb3 4 0.0000 0.5000 0.1385 1
F F4 16 0.0531 0.1140 0.6749 1
F F5 16 0.0693 0.3053 0.6391 1
F F6 16 0.1117 0.2512 0.3274 1
F F7 8 0.0771 0.4229 0.3908 1
F F8 8 0.1153 0.3847 0.0118 1
F F9 8 0.2451 0.2549 0.5539 1
F F10 4 0.0000 0.0000 0.4284 1
] | 5.187 | 0.001 | 0.6823 | 0.0024 |
MP | Nb2PbO6 | data_[Nb18Pb9O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.6666]
_cell_length_b [10.6666]
_cell_length_c [11.8500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nb2PbO6]
_chemical_formula_sum '[Nb18 Pb9 O54]'
_cell_volume [1167.6172]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 18 0.0047 0.6525 0.5187 1
Pb Pb1 6 0.0000 0.0000 0.3191 1
Pb Pb2 3 0.0000 0.0000 0.0000 1
O O3 18 0.0022 0.2798 0.9980 1
O O4 18 0.0289 0.5144 0.1348 1
O O5 18 0.0954 0.1912 0.8094 1
] | 2.649 | 0.001 | 0.519 | 0.0024 |
MP | RbMn6As7O24 | data_[Rb2Mn12As14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6349]
_cell_length_b [28.2250]
_cell_length_c [6.9274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7196]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [RbMn6As7O24]
_chemical_formula_sum '[Rb2 Mn12 As14 O48]'
_cell_volume [1049.5023]
_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 0.3021 0.2500 0.8982 1
Mn Mn1 4 0.1060 0.6844 0.7485 1
Mn Mn2 4 0.1833 0.5433 0.1803 1
Mn Mn3 4 0.2141 0.0982 0.5994 1
As As4 4 0.2262 0.6634 0.2737 1
As As5 4 0.2743 0.5226 0.6984 1
As As6 4 0.3155 0.1130 0.1265 1
As As7 2 0.4752 0.2500 0.4332 1
O O8 4 0.0432 0.6632 0.4313 1
O O9 4 0.0985 0.6930 0.0547 1
O O10 4 0.1064 0.5477 0.4735 1
O O11 4 0.1117 0.5199 0.8699 1
O O12 4 0.1209 0.0987 0.8896 1
O O13 4 0.1481 0.1236 0.2918 1
O O14 4 0.3918 0.6130 0.2685 1
O O15 4 0.4181 0.0294 0.6752 1
O O16 4 0.4485 0.0561 0.2019 1
O O17 4 0.4778 0.6562 0.8699 1
O O18 4 0.4957 0.7007 0.4054 1
O O19 2 0.1702 0.2500 0.2965 1
O O20 2 0.3074 0.7500 0.6914 1
] | 1.418 | 0.0 | 0.3821 | 0.0 |
MP | RbMgAs(H6O5)2 | data_[Rb2Mg2As2H24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mg 1.3100 1.5000 0.8600
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 [Pmn2_1]
_cell_length_a [7.0803]
_cell_length_b [6.2583]
_cell_length_c [11.5219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [RbMgAs(H6O5)2]
_chemical_formula_sum '[Rb2 Mg2 As2 H24 O20]'
_cell_volume [510.5351]
_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 0.6435 0.2619 1
Mg Mg1 2 0.0000 0.6130 0.6123 1
As As2 2 0.0000 0.0227 0.9813 1
H H3 4 0.1144 0.9894 0.4934 1
H H4 4 0.1798 0.4073 0.9668 1
H H5 4 0.1804 0.1907 0.1843 1
H H6 4 0.1999 0.7874 0.8011 1
H H7 4 0.2411 0.3548 0.4808 1
H H8 2 0.0000 0.1667 0.6486 1
H H9 2 0.0000 0.2799 0.7757 1
O O10 4 0.2011 0.8908 0.9360 1
O O11 4 0.2078 0.5084 0.4952 1
O O12 4 0.2192 0.7196 0.7230 1
O O13 2 0.0000 0.0505 0.1297 1
O O14 2 0.0000 0.2732 0.9168 1
O O15 2 0.0000 0.3052 0.6890 1
O O16 2 0.0000 0.9268 0.5335 1
] | 4.437 | 0.0 | 0.6434 | 0.0 |
MP | ZnGaAsSe | data_[Zn3Ga3As3Se3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0576]
_cell_length_b [4.0576]
_cell_length_c [19.9219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnGaAsSe]
_chemical_formula_sum '[Zn3 Ga3 As3 Se3]'
_cell_volume [284.0489]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0019 1
Ga Ga1 3 0.0000 0.0000 0.4984 1
As As2 3 0.0000 0.0000 0.1255 1
Se Se3 3 0.0000 0.0000 0.6243 1
] | 0.576 | 0.025 | 0.2248 | 0.0315 |
MP | CsDyCdTe3 | data_[Cs4Dy4Cd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5472]
_cell_length_b [17.3868]
_cell_length_c [11.8890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsDyCdTe3]
_chemical_formula_sum '[Cs4 Dy4 Cd4 Te12]'
_cell_volume [939.9658]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2490 0.2500 1
Dy Dy1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.4631 0.7500 1
Te Te3 8 0.0000 0.3802 0.5464 1
Te Te4 4 0.0000 0.0652 0.7500 1
] | 1.548 | 0.0 | 0.4002 | 0.0 |
MP | Si2H15C5N | data_[Si8H60C20N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8568]
_cell_length_b [13.4852]
_cell_length_c [11.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si2H15C5N]
_chemical_formula_sum '[Si8 H60 C20 N4]'
_cell_volume [1018.7719]
_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
[
Si Si0 4 0.2291 0.5008 0.7404 1
Si Si1 4 0.4501 0.0881 0.5088 1
H H2 4 0.0022 0.1432 0.7559 1
H H3 4 0.0059 0.6250 0.5957 1
H H4 4 0.0748 0.5999 0.3854 1
H H5 4 0.0779 0.5857 0.2359 1
H H6 4 0.0931 0.1726 0.2341 1
H H7 4 0.1255 0.1789 0.4964 1
H H8 4 0.1523 0.0686 0.5839 1
H H9 4 0.2155 0.6847 0.7080 1
H H10 4 0.2985 0.6804 0.0630 1
H H11 4 0.3025 0.0278 0.0484 1
H H12 4 0.3031 0.1756 0.6475 1
H H13 4 0.3611 0.7498 0.4519 1
H H14 4 0.4593 0.2443 0.3977 1
H H15 4 0.4738 0.0986 0.1694 1
H H16 4 0.4827 0.0302 0.8408 1
C C17 4 0.0240 0.0984 0.2111 1
C C18 4 0.1003 0.6248 0.6929 1
C C19 4 0.2377 0.1313 0.5640 1
C C20 4 0.3958 0.0264 0.1458 1
C C21 4 0.4255 0.7008 0.0307 1
N N22 4 0.3763 0.5027 0.8942 1
] | 4.333 | 0.034 | 0.6375 | 0.0402 |
MP | SrCaMnGaO5 | data_[Sr4Ca4Mn4Ga4O20]
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
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.4509]
_cell_length_b [5.4557]
_cell_length_c [5.6730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SrCaMnGaO5]
_chemical_formula_sum '[Sr4 Ca4 Mn4 Ga4 O20]'
_cell_volume [479.2394]
_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 0.1145 0.0029 0.5927 1
Ca Ca1 4 0.1064 0.5126 0.1329 1
Mn Mn2 2 0.0000 0.4977 0.5000 1
Mn Mn3 2 0.0000 0.9980 0.0000 1
Ga Ga4 4 0.2496 0.0372 0.1792 1
O O5 4 0.0094 0.2505 0.7702 1
O O6 4 0.0103 0.7481 0.7641 1
O O7 4 0.1431 0.9496 0.1915 1
O O8 4 0.1460 0.4838 0.5699 1
O O9 4 0.2398 0.3833 0.1115 1
] | 1.409 | 0.008 | 0.3808 | 0.0128 |
MP | V(CO3)2 | data_[V4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4502]
_cell_length_b [8.9113]
_cell_length_c [6.8430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [V(CO3)2]
_chemical_formula_sum '[V4 C8 O24]'
_cell_volume [483.9613]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.1742 0.2500 1
C C1 8 0.2096 0.1011 0.6946 1
O O2 8 0.0946 0.1716 0.5409 1
O O3 8 0.1470 0.3395 0.2160 1
O O4 8 0.1772 0.0267 0.2562 1
] | 1.221 | 0.076 | 0.3524 | 0.0752 |
MP | Li3Sn3(PO4)4 | data_[Li9Sn9P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [8.6341]
_cell_length_b [9.2307]
_cell_length_c [13.4011]
_cell_angle_alpha [92.5670]
_cell_angle_beta [90.7634]
_cell_angle_gamma [90.9766]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Sn3(PO4)4]
_chemical_formula_sum '[Li9 Sn9 P12 O48]'
_cell_volume [1066.7267]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1218 0.5752 0.1784 1
Li Li1 1 0.1429 0.2359 0.8406 1
Li Li2 1 0.3590 0.0524 0.1738 1
Li Li3 1 0.3807 0.4059 0.5028 1
Li Li4 1 0.3847 0.7380 0.8406 1
Li Li5 1 0.6230 0.5955 0.4933 1
Li Li6 1 0.6252 0.9256 0.8321 1
Li Li7 1 0.8566 0.1025 0.4880 1
Li Li8 1 0.8768 0.7610 0.1585 1
Sn Sn9 1 0.0024 0.5008 0.4958 1
Sn Sn10 1 0.0039 0.8273 0.8374 1
Sn Sn11 1 0.0081 0.1660 0.1719 1
Sn Sn12 1 0.1246 0.8815 0.5259 1
Sn Sn13 1 0.4819 0.3440 0.8377 1
Sn Sn14 1 0.4988 0.6714 0.1674 1
Sn Sn15 1 0.5115 0.9932 0.4958 1
Sn Sn16 1 0.6246 0.2830 0.1228 1
Sn Sn17 1 0.8706 0.4495 0.8085 1
P P18 1 0.1844 0.1889 0.3971 1
P P19 1 0.1898 0.8516 0.0617 1
P P20 1 0.1988 0.5319 0.7159 1
P P21 1 0.2805 0.3558 0.0640 1
P P22 1 0.3028 0.0162 0.7325 1
P P23 1 0.3086 0.6724 0.3798 1
P P24 1 0.6934 0.9833 0.2676 1
P P25 1 0.6998 0.6626 0.9581 1
P P26 1 0.7020 0.3114 0.5968 1
P P27 1 0.8007 0.8036 0.6154 1
P P28 1 0.8122 0.4862 0.2780 1
P P29 1 0.8276 0.1362 0.9370 1
O O30 1 0.0731 0.0836 0.4484 1
O O31 1 0.0815 0.7471 0.1095 1
O O32 1 0.1148 0.4005 0.7580 1
O O33 1 0.1163 0.6756 0.7501 1
O O34 1 0.1191 0.3551 0.1190 1
O O35 1 0.1280 0.9808 0.7589 1
O O36 1 0.1316 0.3475 0.4161 1
O O37 1 0.1340 0.6399 0.4051 1
O O38 1 0.1498 0.0144 0.0913 1
O O39 1 0.1770 0.1528 0.2804 1
O O40 1 0.1879 0.5157 0.5978 1
O O41 1 0.1893 0.8289 0.9443 1
O O42 1 0.2595 0.3345 0.9514 1
O O43 1 0.3149 0.0037 0.6143 1
O O44 1 0.3177 0.6414 0.2631 1
O O45 1 0.3256 0.1776 0.7630 1
O O46 1 0.3369 0.8396 0.3995 1
O O47 1 0.3540 0.1801 0.4331 1
O O48 1 0.3635 0.8369 0.1007 1
O O49 1 0.3650 0.5061 0.0877 1
O O50 1 0.3681 0.5464 0.7506 1
O O51 1 0.3753 0.2335 0.1088 1
O O52 1 0.4176 0.9180 0.7798 1
O O53 1 0.4216 0.5810 0.4344 1
O O54 1 0.5814 0.0836 0.2136 1
O O55 1 0.5855 0.7508 0.9013 1
O O56 1 0.5892 0.4144 0.5523 1
O O57 1 0.6303 0.7957 0.5772 1
O O58 1 0.6363 0.8220 0.2535 1
O O59 1 0.6366 0.5066 0.2451 1
O O60 1 0.6534 0.1436 0.9170 1
O O61 1 0.6657 0.1500 0.5650 1
O O62 1 0.6774 0.4967 0.9437 1
O O63 1 0.6846 0.7000 0.0749 1
O O64 1 0.7021 0.3188 0.7127 1
O O65 1 0.7028 0.0194 0.3815 1
O O66 1 0.8123 0.8193 0.7326 1
O O67 1 0.8171 0.5118 0.3949 1
O O68 1 0.8512 0.3202 0.2516 1
O O69 1 0.8539 0.1629 0.0541 1
O O70 1 0.8620 0.9945 0.2233 1
O O71 1 0.8739 0.6971 0.9323 1
O O72 1 0.8754 0.3359 0.5611 1
O O73 1 0.8794 0.6575 0.5805 1
O O74 1 0.8795 0.9809 0.9111 1
O O75 1 0.8835 0.9345 0.5708 1
O O76 1 0.9192 0.5884 0.2278 1
O O77 1 0.9274 0.2461 0.8820 1
] | 0.262 | 0.064 | 0.1315 | 0.0659 |
MP | Ba11(Ta3S13)2 | data_[Ba11Ta6S26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9181]
_cell_length_b [12.0847]
_cell_length_c [14.5296]
_cell_angle_alpha [81.8575]
_cell_angle_beta [76.2708]
_cell_angle_gamma [89.5643]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba11(Ta3S13)2]
_chemical_formula_sum '[Ba11 Ta6 S26]'
_cell_volume [1167.6943]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0145 0.6293 0.0028 1
Ba Ba1 1 0.0984 0.0354 0.7914 1
Ba Ba2 1 0.1950 0.3943 0.6102 1
Ba Ba3 1 0.3042 0.1035 0.3913 1
Ba Ba4 1 0.4021 0.4674 0.2102 1
Ba Ba5 1 0.5212 0.8257 0.9965 1
Ba Ba6 1 0.5673 0.1679 0.0014 1
Ba Ba7 1 0.6107 0.5349 0.7916 1
Ba Ba8 1 0.6976 0.9014 0.6087 1
Ba Ba9 1 0.8027 0.6006 0.3916 1
Ba Ba10 1 0.8910 0.9635 0.2081 1
Ta Ta11 1 0.1408 0.7110 0.7315 1
Ta Ta12 1 0.2460 0.7512 0.4991 1
Ta Ta13 1 0.3664 0.7891 0.2659 1
Ta Ta14 1 0.6266 0.2119 0.7350 1
Ta Ta15 1 0.7464 0.2524 0.4996 1
Ta Ta16 1 0.8822 0.2835 0.2653 1
S S17 1 0.0493 0.3449 0.3961 1
S S18 1 0.0574 0.8503 0.3932 1
S S19 1 0.1028 0.5272 0.8067 1
S S20 1 0.1582 0.7205 0.1819 1
S S21 1 0.1686 0.2177 0.1795 1
S S22 1 0.2008 0.8952 0.6040 1
S S23 1 0.3018 0.6057 0.3941 1
S S24 1 0.3379 0.7812 0.8181 1
S S25 1 0.3441 0.2826 0.8210 1
S S26 1 0.4007 0.9691 0.1805 1
S S27 1 0.4468 0.6534 0.6030 1
S S28 1 0.4540 0.1502 0.6068 1
S S29 1 0.5069 0.5650 0.0003 1
S S30 1 0.5453 0.8502 0.3928 1
S S31 1 0.5524 0.3484 0.3988 1
S S32 1 0.5824 0.0308 0.8188 1
S S33 1 0.6463 0.2166 0.1958 1
S S34 1 0.6631 0.7178 0.1890 1
S S35 1 0.6969 0.3949 0.6053 1
S S36 1 0.8083 0.1059 0.3945 1
S S37 1 0.8424 0.7800 0.8077 1
S S38 1 0.8560 0.2817 0.8086 1
S S39 1 0.8922 0.9738 0.9995 1
S S40 1 0.9039 0.4707 0.1992 1
S S41 1 0.9402 0.1482 0.6060 1
S S42 1 0.9537 0.6517 0.6022 1
] | 0.984 | 0.021 | 0.312 | 0.0275 |
MP | K2InAsBr6 | data_[K8In4As4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3557]
_cell_length_b [11.3557]
_cell_length_c [11.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2InAsBr6]
_chemical_formula_sum '[K8 In4 As4 Br24]'
_cell_volume [1464.3277]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2368 1
] | 0.564 | 0.125 | 0.2218 | 0.11 |
MP | InGaO3 | data_[In2Ga2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3677]
_cell_length_b [3.3677]
_cell_length_c [12.2119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [InGaO3]
_chemical_formula_sum '[In2 Ga2 O6]'
_cell_volume [119.9446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 2 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4127 1
O O3 2 0.0000 0.0000 0.2500 1
] | 1.342 | 0.002 | 0.371 | 0.0042 |
MP | Li3Cr(PO4)2 | data_[Li12Cr4P8O32]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.1966]
_cell_length_b [10.1512]
_cell_length_c [8.5065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3Cr(PO4)2]
_chemical_formula_sum '[Li12 Cr4 P8 O32]'
_cell_volume [670.3777]
_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 0.1784 0.8432 0.9029 1
Li Li1 2 0.3465 0.3431 0.5866 1
Li Li2 2 0.3621 0.1492 0.0717 1
Li Li3 2 0.3853 0.8363 0.6507 1
Li Li4 2 0.3969 0.6557 0.1584 1
Li Li5 2 0.4583 0.5805 0.4827 1
Cr Cr6 2 0.1192 0.1306 0.3579 1
Cr Cr7 2 0.1259 0.3533 0.8795 1
P P8 2 0.2116 0.4044 0.2043 1
P P9 2 0.2131 0.0906 0.6931 1
P P10 2 0.2802 0.9167 0.2757 1
P P11 2 0.2879 0.5894 0.7788 1
O O12 2 0.0337 0.4108 0.0592 1
O O13 2 0.0411 0.1058 0.5484 1
O O14 2 0.0978 0.9016 0.3010 1
O O15 2 0.1168 0.6559 0.7900 1
O O16 2 0.1926 0.3171 0.3477 1
O O17 2 0.2024 0.1766 0.8415 1
O O18 2 0.2508 0.4375 0.7436 1
O O19 2 0.2580 0.9500 0.7537 1
O O20 2 0.2769 0.0693 0.2362 1
O O21 2 0.2842 0.5374 0.2719 1
O O22 2 0.3065 0.8329 0.1389 1
O O23 2 0.3226 0.3366 0.1070 1
O O24 2 0.3492 0.6464 0.6417 1
O O25 2 0.3522 0.1475 0.6184 1
O O26 2 0.4194 0.6110 0.9506 1
O O27 2 0.4251 0.8942 0.4429 1
] | 1.989 | 0.073 | 0.4539 | 0.0729 |
MP | RbNO2 | data_[Rb3N3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.7821]
_cell_length_b [5.7821]
_cell_length_c [7.6520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [RbNO2]
_chemical_formula_sum '[Rb3 N3 O6]'
_cell_volume [221.5542]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 3 0.0000 0.7014 0.6667 1
N N1 3 0.0000 0.6851 0.1667 1
O O2 6 0.1195 0.6265 0.2830 1
] | 2.079 | 0.0 | 0.4637 | 0.0 |
MP | KVF4 | data_[K8V8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6178]
_cell_length_b [7.7483]
_cell_length_c [7.9053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KVF4]
_chemical_formula_sum '[K8 V8 F32]'
_cell_volume [772.8700]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0157 0.2500 0.8758 1
K K1 4 0.0279 0.2500 0.3748 1
V V2 8 0.2485 0.5005 0.6254 1
F F3 8 0.0982 0.0429 0.6330 1
F F4 8 0.1013 0.0451 0.1173 1
F F5 8 0.2484 0.0496 0.3755 1
F F6 4 0.2163 0.7500 0.5782 1
F F7 4 0.2198 0.7500 0.1723 1
] | 1.979 | 0.0 | 0.4528 | 0.0 |
MP | TbWO5 | data_[Tb4W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2987]
_cell_length_b [12.8940]
_cell_length_c [7.0306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbWO5]
_chemical_formula_sum '[Tb4 W4 O20]'
_cell_volume [428.6022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.3619 0.5563 0.2167 1
W W1 4 0.1162 0.6390 0.6556 1
O O2 4 0.0075 0.0704 0.6575 1
O O3 4 0.2074 0.7258 0.2054 1
O O4 4 0.2281 0.1430 0.0743 1
O O5 4 0.3096 0.5680 0.5302 1
O O6 4 0.4737 0.5890 0.9320 1
] | 0.091 | 0.141 | 0.0599 | 0.1204 |
MP | CrP2H17N4O9 | data_[Cr4P8H68N16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5740]
_cell_length_b [13.8944]
_cell_length_c [11.7058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CrP2H17N4O9]
_chemical_formula_sum '[Cr4 P8 H68 N16 O36]'
_cell_volume [1229.5041]
_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
[
Cr Cr0 4 0.1136 0.0448 0.7180 1
P P1 4 0.1607 0.6922 0.9052 1
P P2 4 0.2709 0.5870 0.7022 1
H H3 4 0.0127 0.0955 0.4142 1
H H4 4 0.0292 0.6395 0.2190 1
H H5 4 0.1162 0.1630 0.0735 1
H H6 4 0.1527 0.0756 0.3129 1
H H7 4 0.1625 0.2202 0.7894 1
H H8 4 0.2067 0.5888 0.3723 1
H H9 4 0.2242 0.0217 0.9297 1
H H10 4 0.2872 0.1038 0.1131 1
H H11 4 0.2891 0.5563 0.0715 1
H H12 4 0.3101 0.2019 0.6941 1
H H13 4 0.3127 0.7058 0.5719 1
H H14 4 0.3234 0.2393 0.5010 1
H H15 4 0.3311 0.0625 0.5553 1
H H16 4 0.3492 0.1637 0.8270 1
H H17 4 0.3835 0.5200 0.3511 1
H H18 4 0.4339 0.5013 0.1616 1
H H19 4 0.4901 0.1824 0.4669 1
N N20 4 0.0211 0.0822 0.3282 1
N N21 4 0.2494 0.5193 0.3593 1
N N22 4 0.2528 0.1720 0.7624 1
N N23 4 0.3161 0.0073 0.6137 1
O O24 4 0.0237 0.6104 0.9134 1
O O25 4 0.0715 0.5830 0.6742 1
O O26 4 0.0825 0.7138 0.3589 1
O O27 4 0.2362 0.1453 0.0510 1
O O28 4 0.2688 0.7004 0.0200 1
O O29 4 0.3065 0.6536 0.8157 1
O O30 4 0.3605 0.1769 0.4693 1
O O31 4 0.3627 0.0091 0.2232 1
O O32 4 0.3654 0.6409 0.6054 1
] | 3.987 | 0.031 | 0.617 | 0.0374 |
MP | NaZnPO4 | data_[Na4Zn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
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 [5.2818]
_cell_length_b [10.1388]
_cell_length_c [9.1123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaZnPO4]
_chemical_formula_sum '[Na4 Zn4 P4 O16]'
_cell_volume [399.1126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3003 0.1172 0.5175 1
Zn Zn1 4 0.1963 0.6687 0.4912 1
P P2 4 0.0795 0.0991 0.7814 1
O O3 4 0.0243 0.5508 0.2842 1
O O4 4 0.0841 0.1741 0.9307 1
O O5 4 0.1930 0.6456 0.9116 1
O O6 4 0.3860 0.1268 0.7997 1
] | 3.833 | 0.0 | 0.6073 | 0.0 |
MP | Ba2ZnAg2(SeO)2 | data_[Ba8Zn4Ag8Se8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [20.0463]
_cell_length_b [6.1595]
_cell_length_c [6.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba2ZnAg2(SeO)2]
_chemical_formula_sum '[Ba8 Zn4 Ag8 Se8 O8]'
_cell_volume [763.3303]
_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 0.0885 0.0000 0.5000 1
Zn Zn1 4 0.0000 0.0000 0.0000 1
Ag Ag2 8 0.2500 0.2480 0.2500 1
Se Se3 8 0.1634 0.0000 0.0000 1
O O4 8 0.0000 0.2133 0.2166 1
] | 1.319 | 0.018 | 0.3676 | 0.0243 |
MP | Li8Mg3Cu9(SiO3)16 | data_[Li8Mg3Cu9Si16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2861]
_cell_length_b [8.4226]
_cell_length_c [14.2087]
_cell_angle_alpha [76.1379]
_cell_angle_beta [74.2121]
_cell_angle_gamma [72.8474]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8Mg3Cu9(SiO3)16]
_chemical_formula_sum '[Li8 Mg3 Cu9 Si16 O48]'
_cell_volume [897.9886]
_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 0.0473 0.4849 0.6055 1
Li Li1 2 0.0476 0.9843 0.1058 1
Li Li2 2 0.4526 0.7637 0.1451 1
Li Li3 2 0.4527 0.2653 0.6445 1
Mg Mg4 2 0.0001 0.2499 0.2506 1
Mg Mg5 1 0.5000 0.0000 0.5000 1
Si Si6 2 0.0912 0.1867 0.4993 1
Si Si7 2 0.0919 0.6868 0.9991 1
Si Si8 2 0.1470 0.3395 0.7878 1
Si Si9 2 0.1472 0.8394 0.2879 1
Cu Cu10 2 0.2440 0.9733 0.7095 1
Cu Cu11 2 0.2449 0.4733 0.2098 1
Cu Cu12 2 0.2560 0.7764 0.5404 1
Cu Cu13 2 0.2563 0.2760 0.0407 1
Si Si14 2 0.3527 0.4108 0.4624 1
Si Si15 2 0.3529 0.9096 0.9616 1
Si Si16 2 0.4085 0.5637 0.7493 1
Si Si17 2 0.4087 0.0636 0.2509 1
Cu Cu18 1 0.5000 0.5000 0.0000 1
O O19 2 0.0036 0.8184 0.5859 1
O O20 2 0.0039 0.3189 0.0855 1
O O21 2 0.0089 0.5075 0.7452 1
O O22 2 0.0093 0.0076 0.2449 1
O O23 2 0.0579 0.2556 0.9009 1
O O24 2 0.0586 0.7550 0.4007 1
O O25 2 0.1763 0.8555 0.9559 1
O O26 2 0.1766 0.3555 0.4561 1
O O27 2 0.2196 0.7134 0.2078 1
O O28 2 0.2197 0.2127 0.7082 1
O O29 2 0.2404 0.0221 0.5309 1
O O30 2 0.2424 0.5214 0.0307 1
O O31 2 0.2585 0.7281 0.7185 1
O O32 2 0.2593 0.2275 0.2188 1
O O33 2 0.2798 0.5370 0.5423 1
O O34 2 0.2816 0.0359 0.0417 1
O O35 2 0.3233 0.3945 0.7939 1
O O36 2 0.3236 0.8945 0.2939 1
O O37 2 0.4416 0.9946 0.8493 1
O O38 2 0.4417 0.4962 0.3503 1
O O39 2 0.4908 0.2424 0.5050 1
O O40 2 0.4910 0.7401 0.0054 1
O O41 2 0.4948 0.4280 0.1683 1
O O42 2 0.4962 0.9319 0.6640 1
] | 0.24 | 0.059 | 0.1235 | 0.0618 |
MP | Li4V(PO4)2 | data_[Li16V4P8O32]
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 [8.3185]
_cell_length_b [10.3567]
_cell_length_c [8.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8764]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4V(PO4)2]
_chemical_formula_sum '[Li16 V4 P8 O32]'
_cell_volume [697.4341]
_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 0.1576 0.6618 0.1423 1
Li Li1 4 0.3473 0.1604 0.8408 1
Li Li2 4 0.3999 0.6599 0.8975 1
Li Li3 4 0.4836 0.5736 0.2409 1
V V4 4 0.1198 0.1439 0.1279 1
P P5 4 0.2228 0.0842 0.4636 1
P P6 4 0.2897 0.5923 0.5175 1
O O7 4 0.0446 0.0839 0.3317 1
O O8 4 0.1307 0.6604 0.5391 1
O O9 4 0.2196 0.1723 0.6084 1
O O10 4 0.2553 0.0545 0.9812 1
O O11 4 0.2856 0.5523 0.0263 1
O O12 4 0.3421 0.6551 0.3741 1
O O13 4 0.3456 0.1434 0.3719 1
O O14 4 0.4352 0.6058 0.6840 1
] | 2.738 | 0.049 | 0.5267 | 0.0535 |
MP | AgMoPO6 | data_[Ag8Mo8P8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [6.4360]
_cell_length_b [12.2009]
_cell_length_c [13.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AgMoPO6]
_chemical_formula_sum '[Ag8 Mo8 P8 O48]'
_cell_volume [966.4893]
_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
[
Ag Ag0 4 0.1265 0.6983 0.6453 1
Ag Ag1 4 0.4386 0.2102 0.3774 1
Mo Mo2 4 0.1251 0.6002 0.3707 1
Mo Mo3 4 0.3551 0.1019 0.6133 1
P P4 4 0.1346 0.5393 0.8765 1
P P5 4 0.3102 0.1148 0.0619 1
O O6 4 0.0098 0.5218 0.7534 1
O O7 4 0.0244 0.1054 0.5846 1
O O8 4 0.0645 0.7027 0.2719 1
O O9 4 0.1698 0.0542 0.9547 1
O O10 4 0.2017 0.0963 0.1433 1
O O11 4 0.2093 0.0705 0.4378 1
O O12 4 0.2246 0.6724 0.4947 1
O O13 4 0.3060 0.2379 0.0335 1
O O14 4 0.3481 0.6146 0.9041 1
O O15 4 0.3952 0.5372 0.1426 1
O O16 4 0.4411 0.5700 0.3817 1
O O17 4 0.4610 0.1654 0.7426 1
] | 2.122 | 0.0 | 0.4683 | 0.0 |
MP | SmY15O24 | data_[Sm2Y30O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.1572]
_cell_length_b [10.7308]
_cell_length_c [10.7265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [SmY15O24]
_chemical_formula_sum '[Sm2 Y30 O48]'
_cell_volume [1235.0690]
_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
[
Sm Sm0 2 0.0000 0.0322 0.5000 1
Y Y1 4 0.0332 0.7492 0.7838 1
Y Y2 4 0.0333 0.2506 0.2827 1
Y Y3 4 0.2493 0.4996 0.0316 1
Y Y4 4 0.2493 0.2492 0.2488 1
Y Y5 4 0.2494 0.7506 0.2493 1
Y Y6 4 0.2496 0.5001 0.5332 1
Y Y7 2 0.0000 0.4669 0.0000 1
Y Y8 2 0.0000 0.5331 0.5000 1
Y Y9 2 0.0000 0.9671 0.0000 1
O O10 4 0.1091 0.1198 0.2071 1
O O11 4 0.1091 0.3800 0.5112 1
O O12 4 0.1092 0.6199 0.0113 1
O O13 4 0.1116 0.8775 0.7118 1
O O14 4 0.1193 0.3484 0.9789 1
O O15 4 0.1198 0.8485 0.2607 1
O O16 4 0.1199 0.6521 0.4794 1
O O17 4 0.1219 0.1531 0.7650 1
O O18 4 0.1516 0.6084 0.7815 1
O O19 4 0.1516 0.8909 0.0220 1
O O20 4 0.1523 0.3909 0.2822 1
O O21 4 0.1541 0.1115 0.5225 1
] | 4.112 | 0.002 | 0.6245 | 0.0042 |
MP | LiPPbO4 | data_[Li8P8Pb8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.1217]
_cell_length_b [18.8861]
_cell_length_c [5.0377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiPPbO4]
_chemical_formula_sum '[Li8 P8 Pb8 O32]'
_cell_volume [772.7283]
_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 4 0.0107 0.9433 0.6968 1
Li Li1 4 0.1772 0.3488 0.1963 1
P P2 4 0.2127 0.6797 0.6902 1
P P3 4 0.2326 0.9291 0.1932 1
Pb Pb4 4 0.0327 0.7712 0.2354 1
Pb Pb5 4 0.1728 0.5543 0.2557 1
O O6 4 0.0546 0.6476 0.5587 1
O O7 4 0.0856 0.9677 0.0617 1
O O8 4 0.1065 0.4716 0.6161 1
O O9 4 0.1361 0.1351 0.1086 1
O O10 4 0.1945 0.6822 0.9975 1
O O11 4 0.2165 0.9269 0.4991 1
O O12 4 0.2310 0.7570 0.5799 1
O O13 4 0.2482 0.8524 0.0789 1
] | 3.625 | 0.0 | 0.5937 | 0.0 |
MP | LiP3W2O13 | data_[Li4P12W8O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4869]
_cell_length_b [22.6367]
_cell_length_c [8.8318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.2808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiP3W2O13]
_chemical_formula_sum '[Li4 P12 W8 O52]'
_cell_volume [1031.8919]
_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 0.0247 0.1504 0.2899 1
P P1 4 0.0198 0.5994 0.8008 1
P P2 4 0.3571 0.7042 0.5802 1
P P3 4 0.4638 0.0840 0.3461 1
W W4 4 0.2549 0.2080 0.0424 1
W W5 4 0.4446 0.5648 0.7219 1
O O6 4 0.0572 0.7056 0.4456 1
O O7 4 0.0611 0.1604 0.7924 1
O O8 4 0.1326 0.5593 0.7281 1
O O9 4 0.1624 0.2210 0.4415 1
O O10 4 0.1890 0.0661 0.7049 1
O O11 4 0.2461 0.6123 0.0225 1
O O12 4 0.2621 0.5636 0.4744 1
O O13 4 0.3124 0.1249 0.1740 1
O O14 4 0.3540 0.0846 0.4588 1
O O15 4 0.4184 0.6920 0.4374 1
O O16 4 0.4547 0.6553 0.7303 1
O O17 4 0.4853 0.7373 0.1828 1
O O18 4 0.4964 0.0230 0.2899 1
] | 3.318 | 0.048 | 0.5723 | 0.0526 |
MP | ZrPdF6 | data_[Zr3Pd3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6636]
_cell_length_b [5.6636]
_cell_length_c [14.7540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZrPdF6]
_chemical_formula_sum '[Zr3 Pd3 F18]'
_cell_volume [409.8515]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 3 -0.0000 0.0000 0.5000 1
Pd Pd1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0122 0.4086 0.2466 1
] | 0.991 | 0.04 | 0.3132 | 0.0456 |
MP | Al2Co2O7 | data_[Al8Co8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.3173]
_cell_length_b [6.4400]
_cell_length_c [6.6365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2Co2O7]
_chemical_formula_sum '[Al8 Co8 O28]'
_cell_volume [394.3318]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2500 0.2500 0.5000 1
Al Al1 2 0.0000 0.5000 0.0000 1
Al Al2 2 0.0000 0.5000 0.5000 1
Co Co3 4 0.2500 0.2500 0.0000 1
Co Co4 2 0.0000 0.0000 0.0000 1
Co Co5 2 0.0000 0.0000 0.5000 1
O O6 8 0.1190 0.2302 0.0770 1
O O7 8 0.1319 0.2108 0.6559 1
O O8 4 0.0989 0.0000 0.3411 1
O O9 4 0.1202 0.5000 0.3695 1
O O10 4 0.1646 0.5000 0.8804 1
] | 0.577 | 0.237 | 0.2251 | 0.1765 |
MP | Li4MnV(PO4)3 | data_[Li8Mn2V2P6O24]
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
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4397]
_cell_length_b [8.4510]
_cell_length_c [9.2452]
_cell_angle_alpha [90.7934]
_cell_angle_beta [116.7297]
_cell_angle_gamma [119.2400]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4MnV(PO4)3]
_chemical_formula_sum '[Li8 Mn2 V2 P6 O24]'
_cell_volume [490.2810]
_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 0.0628 0.3390 0.1463 1
Li Li1 2 0.1908 0.2695 0.8605 1
Li Li2 2 0.3258 0.7910 0.5872 1
Li Li3 2 0.3770 0.0675 0.1012 1
Mn Mn4 2 0.3096 0.6488 0.9653 1
V V5 2 0.2933 0.1502 0.4410 1
P P6 2 0.2047 0.9531 0.7435 1
P P7 2 0.2050 0.7578 0.2438 1
P P8 2 0.4991 0.5441 0.7481 1
O O9 2 0.0205 0.1580 0.2814 1
O O10 2 0.0329 0.5459 0.1927 1
O O11 2 0.1259 0.8831 0.2703 1
O O12 2 0.1974 0.9907 0.5791 1
O O13 2 0.2485 0.8039 0.0972 1
O O14 2 0.2954 0.4309 0.1025 1
O O15 2 0.3077 0.8361 0.7937 1
O O16 2 0.3367 0.4971 0.8010 1
O O17 2 0.3414 0.1415 0.8915 1
O O18 2 0.3986 0.3900 0.5872 1
O O19 2 0.4068 0.8125 0.4134 1
O O20 2 0.4309 0.2579 0.2900 1
] | 1.838 | 0.028 | 0.4367 | 0.0345 |
MP | Na3RuN2 | data_[Na48Ru16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.9552]
_cell_length_b [10.9552]
_cell_length_c [10.9552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Na3RuN2]
_chemical_formula_sum '[Na48 Ru16 N32]'
_cell_volume [1314.8037]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 48 0.0896 0.1540 0.8902 1
Ru Ru1 16 0.1487 0.1487 0.1487 1
N N2 24 0.0000 0.2500 0.0666 1
N N3 8 0.2500 0.2500 0.2500 1
] | 0.015 | 0.328 | 0.0146 | 0.2222 |
MP | InGa2N3 | data_[In4Ga8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.0087]
_cell_length_b [5.7730]
_cell_length_c [5.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [InGa2N3]
_chemical_formula_sum '[In4 Ga8 N12]'
_cell_volume [311.4546]
_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
[
In In0 4 0.0000 0.3253 0.4897 1
Ga Ga1 8 0.1705 0.1634 0.9926 1
N N2 8 0.1803 0.1534 0.3589 1
N N3 4 0.0000 0.3074 0.8954 1
] | 0.905 | 0.013 | 0.2971 | 0.0188 |
MP | Eu3BWO9 | data_[Eu6B2W2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.8234]
_cell_length_b [8.8234]
_cell_length_c [5.5368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Eu3BWO9]
_chemical_formula_sum '[Eu6 B2 W2 O18]'
_cell_volume [373.3084]
_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
[
Eu Eu0 6 0.0757 0.3563 0.7081 1
B B1 2 0.0000 0.0000 0.3779 1
W W2 2 0.3333 0.6667 0.2485 1
O O3 6 0.0559 0.1765 0.3712 1
O O4 6 0.1351 0.6119 0.4676 1
O O5 6 0.2050 0.7383 0.0407 1
] | 0.184 | 0.049 | 0.1018 | 0.0535 |
MP | AlTl2F5 | data_[Al1Tl2F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.3646]
_cell_length_b [6.3646]
_cell_length_c [3.7907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [AlTl2F5]
_chemical_formula_sum '[Al1 Tl2 F5]'
_cell_volume [153.5547]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
F F2 4 0.2017 0.2017 0.0000 1
F F3 1 0.0000 0.0000 0.5000 1
] | 4.048 | 0.0 | 0.6207 | 0.0 |
MP | Cu2SbO5 | data_[Cu2Sb1O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1381]
_cell_length_b [7.4404]
_cell_length_c [13.7893]
_cell_angle_alpha [88.5030]
_cell_angle_beta [77.5890]
_cell_angle_gamma [63.2805]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2SbO5]
_chemical_formula_sum '[Cu2 Sb1 O5]'
_cell_volume [636.7770]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.1942 0.2966 0.4561 1
Cu Cu1 1 0.2211 0.8000 0.9479 1
Sb Sb2 1 0.5090 0.2753 0.2362 1
O O3 1 0.0643 0.1840 0.5301 1
O O4 1 0.0894 0.6861 0.0207 1
O O5 1 0.3361 0.3974 0.3715 1
O O6 1 0.3484 0.9112 0.8708 1
O O7 1 0.7614 0.2929 0.2265 1
] | 0.012 | 1.184 | 0.0122 | 0.4997 |
MP | Rb3PbCl5 | data_[Rb12Pb4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9598]
_cell_length_b [15.9636]
_cell_length_c [8.4934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3PbCl5]
_chemical_formula_sum '[Rb12 Pb4 Cl20]'
_cell_volume [1214.8112]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2384 0.5459 0.4670 1
Rb Rb1 4 0.0791 0.7500 0.1368 1
Pb Pb2 4 0.0606 0.2500 0.3609 1
Cl Cl3 8 0.0452 0.6140 0.8239 1
Cl Cl4 8 0.1101 0.1252 0.6273 1
Cl Cl5 4 0.2226 0.7500 0.5206 1
] | 4.331 | 0.006 | 0.6374 | 0.0101 |
MP | BaHgO2 | data_[Ba3Hg3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2024]
_cell_length_b [4.2024]
_cell_length_c [19.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [BaHgO2]
_chemical_formula_sum '[Ba3 Hg3 O6]'
_cell_volume [300.5663]
_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 0.5000 1
Hg Hg1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1018 1
] | 2.273 | 0.0 | 0.4838 | 0.0 |
MP | LiMnPO5 | data_[Li4Mn4P4O20]
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 [Pnma]
_cell_length_a [7.1059]
_cell_length_b [6.2884]
_cell_length_c [7.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiMnPO5]
_chemical_formula_sum '[Li4 Mn4 P4 O20]'
_cell_volume [331.8448]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Mn Mn1 4 0.1408 0.2500 0.2697 1
P P2 4 0.1238 0.7500 0.3803 1
O O3 8 0.1300 0.5582 0.2500 1
O O4 4 0.0616 0.2500 0.5121 1
O O5 4 0.1078 0.7500 0.8389 1
O O6 4 0.2010 0.2500 0.0053 1
] | 0.139 | 0.035 | 0.0826 | 0.0411 |
MP | TaPbF7 | data_[Ta2Pb2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9958]
_cell_length_b [7.4339]
_cell_length_c [6.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaPbF7]
_chemical_formula_sum '[Ta2 Pb2 F14]'
_cell_volume [255.3043]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.4663 0.2500 0.7823 1
Pb Pb1 2 0.0145 0.2500 0.3164 1
F F2 4 0.1991 0.0786 0.6412 1
F F3 4 0.3266 0.5305 0.2113 1
F F4 2 0.1710 0.2500 0.9508 1
F F5 2 0.3547 0.7500 0.9494 1
F F6 2 0.4048 0.7500 0.4879 1
] | 5.132 | 0.0 | 0.6797 | 0.0 |
MP | K2La2Sb2S9 | data_[K4La4Sb4S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.3279]
_cell_length_b [17.0795]
_cell_length_c [4.1358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [K2La2Sb2S9]
_chemical_formula_sum '[K4 La4 Sb4 S18]'
_cell_volume [800.1674]
_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 0.2183 0.4425 0.5000 1
La La1 4 0.1165 0.7053 0.5000 1
Sb Sb2 4 0.0525 0.1162 0.0000 1
S S3 4 0.0085 0.3792 0.0000 1
S S4 4 0.1141 0.2118 0.5000 1
S S5 4 0.1495 0.8275 0.0000 1
S S6 4 0.1712 0.5881 0.0000 1
S S7 2 0.0000 0.0000 0.5000 1
] | 1.163 | 0.0 | 0.343 | 0.0 |
MP | Sm3CuGeS7 | data_[Sm6Cu2Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.0713]
_cell_length_b [10.0713]
_cell_length_c [5.8728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Sm3CuGeS7]
_chemical_formula_sum '[Sm6 Cu2 Ge2 S14]'
_cell_volume [515.8737]
_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
[
Sm Sm0 6 0.1295 0.7729 0.7460 1
Cu Cu1 2 0.0000 0.0000 0.1906 1
Ge Ge2 2 0.3333 0.6667 0.3299 1
S S3 6 0.0945 0.8392 0.2139 1
S S4 6 0.1017 0.5194 0.4877 1
S S5 2 0.3333 0.6667 0.9546 1
] | 1.774 | 0.0 | 0.429 | 0.0 |
MP | CsEuCl3 | data_[Cs1Eu1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Eu 1.2000 1.8500 1.1985
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.6828]
_cell_length_b [5.6828]
_cell_length_c [5.6828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CsEuCl3]
_chemical_formula_sum '[Cs1 Eu1 Cl3]'
_cell_volume [183.5260]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Eu Eu1 1 0.5000 0.5000 0.5000 1
Cl Cl2 3 0.0000 0.5000 0.5000 1
] | 0.637 | 0.011 | 0.2397 | 0.0164 |
MP | InGaP2 | data_[In3Ga3P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0547]
_cell_length_b [4.0547]
_cell_length_c [19.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InGaP2]
_chemical_formula_sum '[In3 Ga3 P6]'
_cell_volume [283.3848]
_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
[
In In0 3 0.0000 0.0000 0.5002 1
Ga Ga1 3 0.0000 0.0000 0.0002 1
P P2 3 0.0000 0.0000 0.1196 1
P P3 3 0.0000 0.0000 0.6300 1
] | 0.561 | 0.039 | 0.221 | 0.0447 |
MP | Ca5Ge3O11 | data_[Ca10Ge6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0293]
_cell_length_b [7.0540]
_cell_length_c [11.1422]
_cell_angle_alpha [85.3220]
_cell_angle_beta [84.5266]
_cell_angle_gamma [77.4951]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca5Ge3O11]
_chemical_formula_sum '[Ca10 Ge6 O22]'
_cell_volume [535.8657]
_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 2 0.0051 0.0312 0.2431 1
Ca Ca1 2 0.0747 0.4518 0.7546 1
Ca Ca2 2 0.2901 0.7012 0.0041 1
Ca Ca3 2 0.3172 0.6749 0.4935 1
Ca Ca4 2 0.4593 0.0922 0.7667 1
Ge Ge5 2 0.1941 0.1839 0.4636 1
Ge Ge6 2 0.2068 0.2138 0.0156 1
Ge Ge7 2 0.4537 0.4285 0.2673 1
O O8 2 0.0107 0.6879 0.8949 1
O O9 2 0.0254 0.7123 0.6060 1
O O10 2 0.1334 0.1525 0.8760 1
O O11 2 0.1627 0.1583 0.6213 1
O O12 2 0.2468 0.5802 0.2114 1
O O13 2 0.2847 0.9670 0.3878 1
O O14 2 0.2937 0.9934 0.1026 1
O O15 2 0.3652 0.3432 0.4245 1
O O16 2 0.3729 0.3622 0.9629 1
O O17 2 0.3996 0.7770 0.7954 1
O O18 2 0.4085 0.4260 0.6698 1
] | 3.346 | 0.016 | 0.5743 | 0.0221 |
MP | LiFe4OF7 | data_[Li2Fe8O2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.0908]
_cell_length_b [5.0835]
_cell_length_c [8.0914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFe4OF7]
_chemical_formula_sum '[Li2 Fe8 O2 F14]'
_cell_volume [321.2960]
_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 0.1302 0.5017 0.1049 1
Fe Fe1 2 0.1010 0.0141 0.2270 1
Fe Fe2 2 0.1938 0.4961 0.5790 1
Fe Fe3 2 0.3180 0.0233 0.9612 1
Fe Fe4 2 0.4518 0.4629 0.3146 1
O O5 2 0.2838 0.2139 0.1666 1
F F6 2 0.0437 0.2043 0.4340 1
F F7 2 0.0815 0.8062 0.9689 1
F F8 2 0.1337 0.3245 0.7967 1
F F9 2 0.2158 0.6640 0.3418 1
F F10 2 0.3161 0.8048 0.7269 1
F F11 2 0.4152 0.2801 0.5500 1
F F12 2 0.4642 0.6963 0.0905 1
] | 2.741 | 0.066 | 0.5269 | 0.0675 |
MP | Zn3CrH80S8(NO7)8 | data_[Zn3Cr1H80S8N8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6129]
_cell_length_b [12.7075]
_cell_length_c [14.0536]
_cell_angle_alpha [109.1051]
_cell_angle_beta [100.0217]
_cell_angle_gamma [111.5099]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zn3CrH80S8(NO7)8]
_chemical_formula_sum '[Zn3 Cr1 H80 S8 N8 O56]'
_cell_volume [1422.2830]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.5000 0.0000 0.5000 1
Zn Zn2 1 0.5000 0.5000 0.0000 1
Cr Cr3 1 0.0000 0.5000 0.5000 1
H H4 2 0.0178 0.6865 0.0786 1
H H5 2 0.0203 0.6637 0.6902 1
H H6 2 0.0334 0.1037 0.3304 1
H H7 2 0.0440 0.7742 0.2074 1
H H8 2 0.0610 0.8922 0.5786 1
H H9 2 0.0765 0.6469 0.1781 1
H H10 2 0.0889 0.6875 0.4406 1
H H11 2 0.1006 0.5773 0.3541 1
H H12 2 0.1016 0.0313 0.6781 1
H H13 2 0.1155 0.3459 0.4001 1
H H14 2 0.1172 0.8592 0.8804 1
H H15 2 0.1477 0.2459 0.0590 1
H H16 2 0.1631 0.9331 0.7073 1
H H17 2 0.1679 0.0268 0.1885 1
H H18 2 0.1820 0.9090 0.4120 1
H H19 2 0.2029 0.7732 0.1694 1
H H20 2 0.2131 0.9461 0.0984 1
H H21 2 0.2300 0.0031 0.9120 1
H H22 2 0.2425 0.4789 0.6214 1
H H23 2 0.2453 0.2222 0.1452 1
H H24 2 0.2547 0.2778 0.8548 1
H H25 2 0.2633 0.0212 0.3804 1
H H26 2 0.2700 0.4969 0.0880 1
H H27 2 0.2870 0.5539 0.9016 1
H H28 2 0.2973 0.7268 0.8305 1
H H29 2 0.3231 0.5913 0.5896 1
H H30 2 0.3322 0.4734 0.8115 1
H H31 2 0.3370 0.5668 0.2927 1
H H32 2 0.3523 0.2541 0.9410 1
H H33 2 0.3828 0.6408 0.1196 1
H H34 2 0.3854 0.1524 0.5985 1
H H35 2 0.3985 0.4687 0.3219 1
H H36 2 0.3999 0.9231 0.6453 1
H H37 2 0.4118 0.8132 0.5592 1
H H38 2 0.4235 0.8531 0.8219 1
H H39 2 0.4392 0.6079 0.4215 1
H H40 2 0.4554 0.7255 0.7924 1
H H41 2 0.4666 0.3964 0.6695 1
H H42 2 0.4795 0.8382 0.3115 1
H H43 2 0.4823 0.8136 0.9214 1
S S44 2 0.0093 0.5948 0.8676 1
S S45 2 0.1415 0.2270 0.6323 1
S S46 2 0.3583 0.2727 0.3677 1
S S47 2 0.4908 0.9052 0.1323 1
N N48 2 0.0740 0.9379 0.6587 1
N N49 2 0.0847 0.7208 0.1586 1
N N50 2 0.4154 0.7793 0.8414 1
N N51 2 0.4261 0.5621 0.3414 1
O O52 2 0.0088 0.3437 0.3837 1
O O53 2 0.0176 0.7996 0.4358 1
O O54 2 0.0792 0.6885 0.8247 1
O O55 2 0.0820 0.3641 0.0641 1
O O56 2 0.1058 0.5295 0.2246 1
O O57 2 0.1119 0.6154 0.4309 1
O O58 2 0.1180 0.1947 0.7244 1
O O59 2 0.1185 0.9405 0.8918 1
O O60 2 0.1227 0.9605 0.1145 1
O O61 2 0.1348 0.5811 0.9316 1
O O62 2 0.1816 0.1841 0.0684 1
O O63 2 0.2031 0.1493 0.5681 1
O O64 2 0.2366 0.5519 0.6146 1
O O65 2 0.2454 0.1361 0.3247 1
O O66 2 0.2545 0.3635 0.6754 1
O O67 2 0.2735 0.9514 0.3919 1
O O68 2 0.2967 0.3505 0.4319 1
O O69 2 0.3184 0.3158 0.9316 1
O O70 2 0.3651 0.9187 0.0684 1
O O71 2 0.3773 0.5394 0.8856 1
O O72 2 0.3812 0.3048 0.2756 1
O O73 2 0.3815 0.5596 0.1082 1
O O74 2 0.3865 0.8840 0.5683 1
O O75 2 0.3942 0.9706 0.7756 1
O O76 2 0.4181 0.1360 0.9359 1
O O77 2 0.4207 0.8115 0.1753 1
O O78 2 0.4830 0.7006 0.5640 1
O O79 2 0.4917 0.1540 0.6145 1
] | 2.864 | 0.012 | 0.5373 | 0.0176 |
MP | LiFePO4 | data_[Li4Fe4P4O16]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5302]
_cell_length_b [6.3270]
_cell_length_c [4.9715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li4 Fe4 P4 O16]'
_cell_volume [299.7683]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.1486 0.2500 0.5305 1
P P2 4 0.1820 0.7500 0.5373 1
O O3 8 0.1121 0.5521 0.6653 1
O O4 4 0.1569 0.7500 0.2293 1
O O5 4 0.1569 0.2500 0.1071 1
] | 3.911 | 0.068 | 0.6122 | 0.069 |
MP | MgTi3Nb2(PbO3)6 | data_[Mg1Ti3Nb2Pb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6883]
_cell_length_b [5.6883]
_cell_length_c [13.9645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MgTi3Nb2(PbO3)6]
_chemical_formula_sum '[Mg1 Ti3 Nb2 Pb6 O18]'
_cell_volume [391.3144]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.5000 1
Ti Ti1 2 0.3333 0.6667 0.1629 1
Ti Ti2 1 0.0000 0.0000 0.0000 1
Nb Nb3 2 0.3333 0.6667 0.6638 1
Pb Pb4 2 0.0000 0.0000 0.2475 1
Pb Pb5 2 0.3333 0.6667 0.4158 1
Pb Pb6 2 0.3333 0.6667 0.9195 1
O O7 6 0.0058 0.5029 0.2450 1
O O8 6 0.1663 0.3326 0.0816 1
O O9 6 0.1687 0.3374 0.5876 1
] | 1.985 | 0.042 | 0.4535 | 0.0474 |
MP | PH24W12C6N3O40 | data_[P6H144W72C36N18O240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [17.1194]
_cell_length_b [17.1194]
_cell_length_c [26.2531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [PH24W12C6N3O40]
_chemical_formula_sum '[P6 H144 W72 C36 N18 O240]'
_cell_volume [6663.2787]
_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
[
P P0 6 0.0000 0.0000 0.2659 1
H H1 36 0.0206 0.4578 0.8024 1
H H2 36 0.0432 0.4733 0.2825 1
H H3 36 0.0542 0.2135 0.0542 1
H H4 18 0.0776 0.5388 0.6666 1
H H5 18 0.0839 0.5420 0.2004 1
W W6 36 0.0050 0.2151 0.7362 1
W W7 18 0.0681 0.1363 0.3809 1
W W8 18 0.0732 0.1463 0.8439 1
C C9 18 0.0129 0.5065 0.2120 1
C C10 18 0.0841 0.5421 0.7082 1
N N11 18 0.0088 0.5044 0.2692 1
O O12 36 0.0082 0.3172 0.2701 1
O O13 36 0.0131 0.1821 0.3335 1
O O14 36 0.0304 0.2180 0.8085 1
O O15 18 0.0492 0.0984 0.7537 1
O O16 18 0.0515 0.1029 0.1485 1
O O17 18 0.0526 0.1052 0.5935 1
O O18 18 0.0649 0.5324 0.3909 1
O O19 18 0.0972 0.1945 0.9043 1
O O20 18 0.1006 0.5503 0.9181 1
O O21 18 0.1086 0.2171 0.4285 1
O O22 6 0.0000 0.0000 0.3248 1
] | 3.321 | 0.1 | 0.5725 | 0.0929 |
MP | NdPb7F17 | data_[Nd1Pb7F17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1905]
_cell_length_b [4.2217]
_cell_length_c [28.0606]
_cell_angle_alpha [85.8110]
_cell_angle_beta [89.8895]
_cell_angle_gamma [60.3160]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdPb7F17]
_chemical_formula_sum '[Nd1 Pb7 F17]'
_cell_volume [429.7801]
_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
[
Nd Nd0 1 0.6064 0.7600 0.8814 1
Pb Pb1 1 0.1162 0.7534 0.3783 1
Pb Pb2 1 0.2443 0.5017 0.7545 1
Pb Pb3 1 0.3095 0.2910 0.1276 1
Pb Pb4 1 0.4971 0.0001 0.5034 1
Pb Pb5 1 0.7174 0.5180 0.2533 1
Pb Pb6 1 0.8721 0.2502 0.6279 1
Pb Pb7 1 0.9974 0.9870 0.0013 1
F F8 1 0.0666 0.8284 0.2858 1
F F9 1 0.1545 0.6852 0.4725 1
F F10 1 0.2145 0.5646 0.6587 1
F F11 1 0.2613 0.4878 0.9278 1
F F12 1 0.2659 0.4541 0.8408 1
F F13 1 0.2993 0.3645 0.0366 1
F F14 1 0.3728 0.2057 0.2226 1
F F15 1 0.4614 0.0660 0.4102 1
F F16 1 0.5296 0.9357 0.5962 1
F F17 1 0.5857 0.8149 0.7935 1
F F18 1 0.6180 0.7583 0.9684 1
F F19 1 0.6570 0.5987 0.1595 1
F F20 1 0.7716 0.4404 0.3470 1
F F21 1 0.8408 0.3132 0.5359 1
F F22 1 0.9027 0.1847 0.7251 1
F F23 1 0.9337 0.1180 0.8827 1
F F24 1 0.9727 0.9732 0.0945 1
] | 4.443 | 0.037 | 0.6437 | 0.0429 |
MP | WOF4 | data_[W8O8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.5225]
_cell_length_b [11.5225]
_cell_length_c [6.6249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [WOF4]
_chemical_formula_sum '[W8 O8 F32]'
_cell_volume [879.5790]
_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
[
W W0 8 0.0497 0.2296 0.9851 1
O O1 8 0.0896 0.8601 0.9985 1
F F2 8 0.0377 0.6324 0.9695 1
F F3 8 0.0485 0.2188 0.7014 1
F F4 8 0.0510 0.2427 0.2688 1
F F5 8 0.1842 0.6889 0.5274 1
] | 3.122 | 0.052 | 0.5577 | 0.056 |
MP | LiH4SNO4 | data_[Li4H16S4N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.8874]
_cell_length_b [9.3087]
_cell_length_c [5.3072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiH4SNO4]
_chemical_formula_sum '[Li4 H16 S4 N4 O16]'
_cell_volume [439.0656]
_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 0.1790 0.5867 0.7622 1
H H1 4 0.0124 0.3112 0.6528 1
H H2 4 0.0206 0.7698 0.4308 1
H H3 4 0.0936 0.8391 0.1629 1
H H4 4 0.0962 0.1519 0.7128 1
S S5 4 0.2058 0.4157 0.2612 1
N N6 4 0.0007 0.7863 0.2418 1
O O7 4 0.0396 0.4021 0.2574 1
O O8 4 0.2241 0.7831 0.6609 1
O O9 4 0.2429 0.9404 0.0273 1
O O10 4 0.2473 0.0419 0.6040 1
] | 5.379 | 0.005 | 0.6915 | 0.0088 |
MP | AsF5 | data_[As2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9458]
_cell_length_b [5.9458]
_cell_length_c [6.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AsF5]
_chemical_formula_sum '[As2 F10]'
_cell_volume [202.4648]
_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
[
As As0 2 0.3333 0.6667 0.2500 1
F F1 6 0.1667 0.3334 0.2500 1
F F2 4 0.3333 0.6667 0.5146 1
] | 4.6 | 0.0 | 0.6523 | 0.0 |
MP | Ca3Al2(HO)12 | data_[Ca24Al16H96O96]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.7141]
_cell_length_b [12.7141]
_cell_length_c [12.7141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Al2(HO)12]
_chemical_formula_sum '[Ca24 Al16 H96 O96]'
_cell_volume [2055.1889]
_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
[
Ca Ca0 24 0.0000 0.2500 0.1250 1
Al Al1 16 0.0000 0.0000 0.0000 1
H H2 96 0.0500 0.3396 0.3997 1
O O3 96 0.0268 0.0519 0.6399 1
] | 4.258 | 0.031 | 0.6332 | 0.0374 |
MP | Na5LuH4(C2O7)2 | data_[Na10Lu2H8C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Lu 1.2700 1.7500 1.0010
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-42_1c]
_cell_length_a [7.6456]
_cell_length_b [7.6456]
_cell_length_c [11.6700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na5LuH4(C2O7)2]
_chemical_formula_sum '[Na10 Lu2 H8 C8 O28]'
_cell_volume [682.1802]
_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 0.1762 0.3187 0.2922 1
Na Na1 2 0.0000 0.0000 0.5000 1
Lu Lu2 2 0.0000 0.0000 0.0000 1
H H3 8 0.0652 0.5790 0.1170 1
C C4 8 0.1801 0.7158 0.9219 1
O O5 8 0.0922 0.7727 0.3824 1
O O6 8 0.0935 0.8235 0.8543 1
O O7 8 0.1644 0.7489 0.0329 1
O O8 4 0.0000 0.5000 0.1692 1
] | 4.771 | 0.0 | 0.6614 | 0.0 |
MP | Eu2Ti12(CuO4)9 | data_[Eu2Ti12Cu9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.5055]
_cell_length_b [10.5055]
_cell_length_c [6.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Eu2Ti12(CuO4)9]
_chemical_formula_sum '[Eu2 Ti12 Cu9 O36]'
_cell_volume [616.4851]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.3333 0.6667 0.8285 1
Ti Ti1 6 0.1584 0.3195 0.6632 1
Ti Ti2 3 0.0000 0.5000 0.0000 1
Ti Ti3 2 0.3333 0.6667 0.3408 1
Ti Ti4 1 0.0000 0.0000 0.0000 1
Cu Cu5 6 0.1672 0.8324 0.1637 1
Cu Cu6 3 0.0000 0.5000 0.5000 1
O O7 6 0.0157 0.1640 0.8290 1
O O8 6 0.0448 0.2686 0.4109 1
O O9 6 0.0728 0.4480 0.7490 1
O O10 6 0.1152 0.7090 0.9177 1
O O11 6 0.1741 0.5227 0.1513 1
O O12 6 0.1904 0.6832 0.5132 1
] | 0.026 | 0.068 | 0.0225 | 0.069 |
MP | Cs2RbGaCl6 | data_[Cs8Rb4Ga4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Ga 1.8100 1.3000 0.7600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0877]
_cell_length_b [11.0877]
_cell_length_c [11.0877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbGaCl6]
_chemical_formula_sum '[Cs8 Rb4 Ga4 Cl24]'
_cell_volume [1363.0822]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1
Ga Ga2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2167 1
] | 3.453 | 0.063 | 0.5819 | 0.0651 |
MP | Li3Fe4NiO8 | data_[Li6Fe8Ni2O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4197]
_cell_length_b [5.9475]
_cell_length_c [5.9875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe4NiO8]
_chemical_formula_sum '[Li6 Fe8 Ni2 O16]'
_cell_volume [304.6036]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.2500 0.2500 0.5000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.5000 0.5000 1
Ni Ni5 2 0.0000 0.5000 0.0000 1
O O6 8 0.0072 0.2564 0.2627 1
O O7 4 0.2422 0.5000 0.7338 1
O O8 4 0.2463 0.5000 0.2656 1
] | 1.265 | 0.028 | 0.3593 | 0.0345 |
MP | Cs2O | data_[Cs8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3151]
_cell_length_b [5.6305]
_cell_length_c [9.4157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2O]
_chemical_formula_sum '[Cs8 O4]'
_cell_volume [387.8120]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0247 0.2500 0.8601 1
Cs Cs1 4 0.1066 0.2500 0.3897 1
O O2 4 0.2218 0.2500 0.0974 1
] | 1.923 | 0.057 | 0.4465 | 0.0602 |
MP | KGdP2H4O9 | data_[K4Gd4P8H16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
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 [P2_1/c]
_cell_length_a [7.9050]
_cell_length_b [10.6976]
_cell_length_c [10.2060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KGdP2H4O9]
_chemical_formula_sum '[K4 Gd4 P8 H16 O36]'
_cell_volume [861.4693]
_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 0.2465 0.7187 0.1673 1
Gd Gd1 4 0.2518 0.1134 0.3262 1
P P2 4 0.0340 0.1522 0.6220 1
P P3 4 0.3914 0.1083 0.6684 1
H H4 4 0.1522 0.0929 0.0357 1
H H5 4 0.2899 0.5175 0.5367 1
H H6 4 0.4298 0.5752 0.3686 1
H H7 4 0.4653 0.6893 0.4625 1
O O8 4 0.0491 0.2295 0.2059 1
O O9 4 0.0548 0.1789 0.4764 1
O O10 4 0.1263 0.5788 0.8528 1
O O11 4 0.1935 0.0608 0.6716 1
O O12 4 0.2263 0.0408 0.0926 1
O O13 4 0.3798 0.6244 0.4391 1
O O14 4 0.4145 0.2173 0.7649 1
O O15 4 0.4196 0.1467 0.5266 1
O O16 4 0.4916 0.5075 0.2158 1
] | 3.275 | 0.023 | 0.5692 | 0.0295 |
MP | NaAs4BrO6 | data_[Na4As16Br4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.5855]
_cell_length_b [5.3270]
_cell_length_c [8.2136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaAs4BrO6]
_chemical_formula_sum '[Na4 As16 Br4 O24]'
_cell_volume [856.9363]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0566 0.7500 0.1011 1
As As1 4 0.0484 0.7500 0.6544 1
As As2 4 0.1146 0.2500 0.8369 1
As As3 4 0.1660 0.2500 0.2098 1
As As4 4 0.1778 0.7500 0.4081 1
Br Br5 4 0.2177 0.7500 0.0041 1
O O6 8 0.0490 0.0018 0.8069 1
O O7 8 0.1219 0.5021 0.3233 1
O O8 4 0.0963 0.2500 0.0542 1
O O9 4 0.1391 0.7500 0.6107 1
] | 3.199 | 0.0 | 0.5635 | 0.0 |
MP | Li8(NiO2)5 | data_[Li8Ni5O10]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3160]
_cell_length_b [5.9124]
_cell_length_c [7.9560]
_cell_angle_alpha [69.3563]
_cell_angle_beta [89.7102]
_cell_angle_gamma [63.5117]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li8(NiO2)5]
_chemical_formula_sum '[Li8 Ni5 O10]'
_cell_volume [205.9517]
_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 0.0549 0.0275 0.8599 1
Li Li1 2 0.1245 0.6128 0.5004 1
Li Li2 2 0.3123 0.2134 0.9302 1
Li Li3 2 0.4931 0.7931 0.3225 1
Ni Ni4 2 0.1044 0.3087 0.2071 1
Ni Ni5 2 0.3079 0.8889 0.6045 1
Ni Ni6 1 0.5000 0.5000 0.0000 1
O O7 2 0.0685 0.6843 0.0327 1
O O8 2 0.1154 0.9417 0.3551 1
O O9 2 0.2747 0.2738 0.4520 1
O O10 2 0.3156 0.5207 0.7467 1
O O11 2 0.4668 0.8939 0.8450 1
] | 0.017 | 0.044 | 0.0161 | 0.0492 |
MP | CsNaSnF6 | data_[Cs8Na8Sn8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.5246]
_cell_length_b [13.6149]
_cell_length_c [11.4235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [CsNaSnF6]
_chemical_formula_sum '[Cs8 Na8 Sn8 F48]'
_cell_volume [1325.8321]
_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 0.0000 0.0733 0.2500 1
Cs Cs1 4 0.0000 0.3844 0.7500 1
Na Na2 8 0.2474 0.3569 0.0734 1
Sn Sn3 8 0.2497 0.3629 0.4239 1
F F4 8 0.0210 0.1533 0.8909 1
F F5 8 0.0213 0.3792 0.4579 1
F F6 8 0.2065 0.0003 0.4777 1
F F7 8 0.2177 0.4157 0.2611 1
F F8 8 0.2195 0.2214 0.3783 1
F F9 8 0.2228 0.1856 0.0900 1
] | 5.357 | 0.0 | 0.6904 | 0.0 |
MP | RbPbI3O2 | data_[Rb4Pb4I12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8782]
_cell_length_b [4.9333]
_cell_length_c [21.9866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbPbI3O2]
_chemical_formula_sum '[Rb4 Pb4 I12 O8]'
_cell_volume [1071.4541]
_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 0.1215 0.7500 0.1968 1
Pb Pb1 4 0.0466 0.2500 0.4058 1
I I2 4 0.0926 0.7500 0.7233 1
I I3 4 0.1619 0.2500 0.5516 1
I I4 4 0.2457 0.7500 0.3734 1
O O5 4 0.0168 0.2500 0.0453 1
O O6 4 0.0553 0.2500 0.0985 1
] | 0.499 | 0.455 | 0.2048 | 0.2778 |
MP | Na2Ti2Si2H2O9 | data_[Na4Ti4Si4H4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4317]
_cell_length_b [7.0978]
_cell_length_c [11.8648]
_cell_angle_alpha [93.7164]
_cell_angle_beta [97.6576]
_cell_angle_gamma [90.3291]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ti2Si2H2O9]
_chemical_formula_sum '[Na4 Ti4 Si4 H4 O18]'
_cell_volume [452.3471]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2070 0.4627 0.2891 1
Na Na1 1 0.2759 0.6798 0.0034 1
Na Na2 1 0.6404 0.0231 0.5961 1
Na Na3 1 0.7095 0.2355 0.3117 1
Ti Ti4 1 0.2366 0.9626 0.3028 1
Ti Ti5 1 0.2831 0.1760 0.0504 1
Ti Ti6 1 0.6285 0.5305 0.5495 1
Ti Ti7 1 0.6796 0.7386 0.2965 1
Si Si8 1 0.1160 0.8015 0.5429 1
Si Si9 1 0.1329 0.2313 0.5277 1
Si Si10 1 0.7831 0.4755 0.0710 1
Si Si11 1 0.7947 0.9061 0.0575 1
H H12 1 0.1882 0.5894 0.7916 1
H H13 1 0.2314 0.1956 0.8443 1
H H14 1 0.7025 0.1265 0.8029 1
H H15 1 0.7058 0.5249 0.7574 1
O O16 1 0.0286 0.9884 0.0024 1
O O17 1 0.0349 0.3749 0.0401 1
O O18 1 0.0534 0.7885 0.3999 1
O O19 1 0.1124 0.1848 0.3887 1
O O20 1 0.1353 0.0275 0.5883 1
O O21 1 0.3183 0.1540 0.2023 1
O O22 1 0.3710 0.7487 0.2133 1
O O23 1 0.3848 0.7149 0.5859 1
O O24 1 0.4013 0.3305 0.5734 1
O O25 1 0.5176 0.3719 0.0266 1
O O26 1 0.5249 0.9912 0.0148 1
O O27 1 0.5451 0.9533 0.3858 1
O O28 1 0.5911 0.5504 0.3974 1
O O29 1 0.7722 0.6805 0.0115 1
O O30 1 0.8059 0.5198 0.2106 1
O O31 1 0.8604 0.9174 0.2003 1
O O32 1 0.8806 0.7209 0.5979 1
O O33 1 0.8844 0.3382 0.5574 1
] | 2.094 | 0.301 | 0.4653 | 0.2093 |
MP | NbTlCl4O | data_[Nb8Tl8Cl32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.0854]
_cell_length_b [15.3304]
_cell_length_c [13.0589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NbTlCl4O]
_chemical_formula_sum '[Nb8 Tl8 Cl32 O8]'
_cell_volume [1618.6852]
_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
[
Nb Nb0 8 0.1910 0.0917 0.2462 1
Tl Tl1 8 0.0109 0.6551 0.8954 1
Cl Cl2 8 0.1448 0.1467 0.0759 1
Cl Cl3 8 0.1494 0.5556 0.6868 1
Cl Cl4 8 0.1546 0.2387 0.3127 1
Cl Cl5 8 0.1714 0.0385 0.4204 1
O O6 8 0.0885 0.5919 0.2428 1
] | 2.304 | 0.0 | 0.4869 | 0.0 |
MP | BaNa(PO3)3 | data_[Ba4Na4P12O36]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.9007]
_cell_length_b [11.2774]
_cell_length_c [12.4890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [BaNa(PO3)3]
_chemical_formula_sum '[Ba4 Na4 P12 O36]'
_cell_volume [831.0818]
_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 0.0980 0.1063 0.0813 1
Na Na1 4 0.1020 0.4772 0.1362 1
P P2 4 0.0877 0.2028 0.8147 1
P P3 4 0.1054 0.8496 0.8547 1
P P4 4 0.1117 0.5896 0.8707 1
O O5 4 0.0059 0.4382 0.5735 1
O O6 4 0.0120 0.5074 0.9528 1
O O7 4 0.0802 0.1003 0.7240 1
O O8 4 0.0807 0.3208 0.7410 1
O O9 4 0.1121 0.7231 0.9178 1
O O10 4 0.1209 0.6977 0.6149 1
O O11 4 0.1649 0.4420 0.3212 1
O O12 4 0.1703 0.1242 0.3034 1
O O13 4 0.1885 0.8034 0.3717 1
] | 5.609 | 0.0 | 0.702 | 0.0 |
MP | CaAl2(SiO6)2 | data_[Ca4Al8Si8O48]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3602]
_cell_length_b [10.6437]
_cell_length_c [10.2629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4396]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaAl2(SiO6)2]
_chemical_formula_sum '[Ca4 Al8 Si8 O48]'
_cell_volume [1022.4380]
_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 0.2593 0.0791 0.7362 1
Al Al1 4 0.0797 0.6288 0.6642 1
Al Al2 4 0.4240 0.6570 0.3572 1
Si Si3 4 0.0789 0.6428 0.3450 1
Si Si4 4 0.4191 0.6164 0.6740 1
O O5 4 0.0025 0.2468 0.7383 1
O O6 4 0.0355 0.0017 0.7985 1
O O7 4 0.0599 0.6633 0.4992 1
O O8 4 0.1337 0.0530 0.5049 1
O O9 4 0.2418 0.5050 0.9685 1
O O10 4 0.2478 0.6358 0.2995 1
O O11 4 0.2543 0.5900 0.7101 1
O O12 4 0.2617 0.2251 0.5046 1
O O13 4 0.3645 0.1616 0.4657 1
O O14 4 0.4368 0.6648 0.5252 1
O O15 4 0.4810 0.5086 0.3002 1
O O16 4 0.4961 0.2154 0.7257 1
] | 0.297 | 0.318 | 0.1437 | 0.2175 |
MP | K2Sn(AsS3)2 | data_[K2Sn1As2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.7850]
_cell_length_b [6.7850]
_cell_length_c [7.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [K2Sn(AsS3)2]
_chemical_formula_sum '[K2 Sn1 As2 S6]'
_cell_volume [294.9867]
_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 2 0.3333 0.6667 0.6017 1
Sn Sn1 1 0.0000 0.0000 0.0000 1
As As2 2 0.3333 0.6667 0.0660 1
S S3 6 0.1093 0.3384 0.2218 1
] | 1.009 | 0.0 | 0.3165 | 0.0 |
MP | Na15Cr7N19 | data_[Na30Cr14N38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9659]
_cell_length_b [11.2570]
_cell_length_c [17.8726]
_cell_angle_alpha [91.0028]
_cell_angle_beta [93.5694]
_cell_angle_gamma [101.3132]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na15Cr7N19]
_chemical_formula_sum '[Na30 Cr14 N38]'
_cell_volume [1174.1390]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0404 0.6556 0.9882 1
Na Na1 2 0.0827 0.9723 0.6082 1
Na Na2 2 0.1323 0.8296 0.1598 1
Na Na3 2 0.1341 0.3338 0.2027 1
Na Na4 2 0.1378 0.0963 0.0997 1
Na Na5 2 0.1611 0.2234 0.7068 1
Na Na6 2 0.2383 0.7419 0.6274 1
Na Na7 2 0.2798 0.9159 0.9908 1
Na Na8 2 0.2831 0.9827 0.8029 1
Na Na9 2 0.3412 0.5114 0.7077 1
Na Na10 2 0.3943 0.1033 0.4659 1
Na Na11 2 0.3997 0.8586 0.3587 1
Na Na12 2 0.4222 0.6330 0.1610 1
Na Na13 2 0.4747 0.3780 0.5541 1
Na Na14 1 0.0000 0.5000 0.5000 1
Na Na15 1 0.5000 0.5000 0.0000 1
Cr Cr16 2 0.0010 0.7740 0.4566 1
Cr Cr17 2 0.1115 0.4473 0.8605 1
Cr Cr18 2 0.1788 0.5996 0.3097 1
Cr Cr19 2 0.2646 0.3403 0.3874 1
Cr Cr20 2 0.3202 0.2044 0.9482 1
Cr Cr21 2 0.3272 0.0962 0.2781 1
Cr Cr22 2 0.4018 0.7384 0.8688 1
N N23 2 0.0054 0.3796 0.7720 1
N N24 2 0.0762 0.1009 0.9492 1
N N25 2 0.0866 0.6738 0.3854 1
N N26 2 0.0955 0.3170 0.4651 1
N N27 2 0.0984 0.5154 0.0936 1
N N28 2 0.1124 0.9753 0.2576 1
N N29 2 0.1484 0.4438 0.3263 1
N N30 2 0.1694 0.7975 0.8758 1
N N31 2 0.2180 0.8897 0.4830 1
N N32 2 0.2197 0.2008 0.3407 1
N N33 2 0.2266 0.1759 0.5798 1
N N34 2 0.2435 0.3440 0.9108 1
N N35 2 0.3280 0.5809 0.8444 1
N N36 2 0.4177 0.1818 0.1967 1
N N37 2 0.4426 0.9419 0.6776 1
N N38 2 0.4433 0.2425 0.0422 1
N N39 2 0.4485 0.6595 0.2944 1
N N40 2 0.4618 0.6012 0.5857 1
N N41 2 0.4900 0.8463 0.1043 1
] | 0.635 | 0.0 | 0.2392 | 0.0 |
MP | Th10N9F13 | data_[Th10N9F13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.0628]
_cell_length_b [4.0628]
_cell_length_c [29.4453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Th10N9F13]
_chemical_formula_sum '[Th10 N9 F13]'
_cell_volume [486.0348]
_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
[
Th Th0 2 0.0000 0.5000 0.1396 1
Th Th1 2 0.0000 0.5000 0.3396 1
Th Th2 2 0.0000 0.5000 0.5443 1
Th Th3 2 0.0000 0.5000 0.7410 1
Th Th4 2 0.0000 0.5000 0.9407 1
N N5 2 0.0000 0.0000 0.0995 1
N N6 2 0.0000 0.0000 0.3000 1
N N7 2 0.5000 0.5000 0.0994 1
N N8 2 0.5000 0.5000 0.2985 1
N N9 1 0.5000 0.5000 0.5000 1
F F10 2 0.0000 0.0000 0.1995 1
F F11 2 0.0000 0.0000 0.4007 1
F F12 2 0.0000 0.5000 0.4487 1
F F13 2 0.5000 0.5000 0.1988 1
F F14 2 0.5000 0.5000 0.3962 1
F F15 1 0.0000 0.0000 0.0000 1
F F16 1 0.0000 0.0000 0.5000 1
F F17 1 0.5000 0.5000 0.0000 1
] | 2.087 | 0.08 | 0.4646 | 0.0783 |
MP | Mg2Zr5O12 | data_[Mg4Zr10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1672]
_cell_length_b [6.2363]
_cell_length_c [12.5621]
_cell_angle_alpha [99.3417]
_cell_angle_beta [99.5156]
_cell_angle_gamma [98.9080]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg2Zr5O12]
_chemical_formula_sum '[Mg4 Zr10 O24]'
_cell_volume [461.9166]
_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 0.1382 0.3212 0.5463 1
Mg Mg1 2 0.4048 0.8640 0.0903 1
Zr Zr2 2 0.0090 0.0070 0.7480 1
Zr Zr3 2 0.1372 0.3009 0.0508 1
Zr Zr4 2 0.3041 0.6145 0.3206 1
Zr Zr5 2 0.3216 0.6077 0.8197 1
Zr Zr6 2 0.3825 0.8550 0.5881 1
O O7 2 0.0571 0.8924 0.5905 1
O O8 2 0.0645 0.9152 0.0898 1
O O9 2 0.0853 0.3184 0.2158 1
O O10 2 0.0863 0.3272 0.7206 1
O O11 2 0.1733 0.5537 0.9539 1
O O12 2 0.1843 0.5808 0.4602 1
O O13 2 0.3161 0.9468 0.3082 1
O O14 2 0.3312 0.9334 0.7896 1
O O15 2 0.4187 0.5829 0.1600 1
O O16 2 0.4204 0.1808 0.5422 1
O O17 2 0.4266 0.1851 0.0408 1
O O18 2 0.4401 0.5835 0.6628 1
] | 3.899 | 0.036 | 0.6115 | 0.042 |
MP | SbSeCl7O | data_[Sb8Se8Cl56O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
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 [13.6905]
_cell_length_b [15.2115]
_cell_length_c [12.8660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbSeCl7O]
_chemical_formula_sum '[Sb8 Se8 Cl56 O8]'
_cell_volume [2575.7935]
_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
[
Sb Sb0 4 0.2374 0.6428 0.7440 1
Sb Sb1 4 0.2568 0.1074 0.7469 1
Se Se2 4 0.0512 0.0020 0.2379 1
Se Se3 4 0.4481 0.2490 0.7688 1
Cl Cl4 4 0.0235 0.5908 0.3928 1
Cl Cl5 4 0.0956 0.7241 0.6382 1
Cl Cl6 4 0.1159 0.1000 0.3613 1
Cl Cl7 4 0.1344 0.2005 0.6321 1
Cl Cl8 4 0.1542 0.6391 0.8883 1
Cl Cl9 4 0.1665 0.5229 0.1769 1
Cl Cl10 4 0.1789 0.1273 0.8889 1
Cl Cl11 4 0.3010 0.6248 0.5916 1
Cl Cl12 4 0.3318 0.7277 0.3097 1
Cl Cl13 4 0.3535 0.1088 0.6136 1
Cl Cl14 4 0.3662 0.5488 0.8485 1
Cl Cl15 4 0.3937 0.0287 0.8651 1
Cl Cl16 4 0.3958 0.1508 0.1450 1
Cl Cl17 4 0.4814 0.6661 0.0944 1
O O18 4 0.1508 0.5250 0.6870 1
O O19 4 0.3407 0.2257 0.8078 1
] | 1.946 | 0.0 | 0.4491 | 0.0 |
MP | LiFeO2 | data_[Li2Fe2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [2.9757]
_cell_length_b [2.9757]
_cell_length_c [10.0795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiFeO2]
_chemical_formula_sum '[Li2 Fe2 O4]'
_cell_volume [77.2967]
_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 0.3333 0.6667 0.2400 1
Fe Fe1 2 0.3333 0.6667 0.4998 1
O O2 2 0.0000 0.0000 0.1139 1
O O3 2 0.3333 0.6667 0.8875 1
] | 1.786 | 0.039 | 0.4305 | 0.0447 |
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 [C222_1]
_cell_length_a [7.0765]
_cell_length_b [13.9437]
_cell_length_c [7.0818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Ca2SnS4]
_chemical_formula_sum '[Ca8 Sn4 S16]'
_cell_volume [698.7761]
_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 0.1602 0.3526 0.5188 1
Sn Sn1 4 0.2148 0.0000 0.5000 1
S S2 8 0.2375 0.3279 0.8970 1
S S3 4 0.0000 0.0743 0.7500 1
S S4 4 0.0000 0.4708 0.2500 1
] | 1.237 | 0.159 | 0.355 | 0.1317 |
MP | CdNCl3 | data_[Cd4N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.0136]
_cell_length_b [10.2172]
_cell_length_c [7.4024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CdNCl3]
_chemical_formula_sum '[Cd4 N4 Cl12]'
_cell_volume [832.9800]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.4817 0.2500 1
Cl Cl2 8 0.1578 0.0212 0.7500 1
Cl Cl3 4 0.0000 0.3238 0.2500 1
] | 2.026 | 0.594 | 0.458 | 0.3307 |
MP | CrH5O4 | data_[Cr1H5O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.3655]
_cell_length_b [3.0929]
_cell_length_c [5.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CrH5O4]
_chemical_formula_sum '[Cr1 H5 O4]'
_cell_volume [77.5776]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.9522 0.5000 0.4565 1
H H1 2 0.3694 0.2592 0.2142 1
H H2 1 0.4255 0.0000 0.5251 1
H H3 1 0.5819 0.5000 0.7861 1
H H4 1 0.9466 0.5000 0.9179 1
O O5 1 0.2023 0.5000 0.1803 1
O O6 1 0.2332 0.0000 0.5950 1
O O7 1 0.6723 0.0000 0.3284 1
O O8 1 0.7983 0.5000 0.7654 1
] | 2.651 | 0.136 | 0.5192 | 0.1172 |
MP | GaH7(NF2)2 | data_[Ga4H28N8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
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 [C2/m]
_cell_length_a [10.7162]
_cell_length_b [6.8525]
_cell_length_c [7.5767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1814]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GaH7(NF2)2]
_chemical_formula_sum '[Ga4 H28 N8 F16]'
_cell_volume [485.7591]
_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
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.0000 0.0000 0.5000 1
H H2 8 0.1843 0.3796 0.3365 1
H H3 8 0.2374 0.3785 0.8565 1
H H4 4 0.0289 0.5000 0.2335 1
H H5 4 0.1366 0.5000 0.4887 1
H H6 4 0.2083 0.0000 0.9266 1
N N7 4 0.1317 0.5000 0.3508 1
N N8 4 0.2085 0.0000 0.0619 1
F F9 8 0.1403 0.1970 0.6498 1
F F10 4 0.0000 0.2757 0.0000 1
F F11 4 0.0693 0.0000 0.3025 1
] | 5.015 | 0.019 | 0.6739 | 0.0254 |
MP | SrB2F8 | data_[Sr8B16F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.3192]
_cell_length_b [13.9979]
_cell_length_c [9.7647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SrB2F8]
_chemical_formula_sum '[Sr8 B16 F64]'
_cell_volume [1273.7993]
_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
[
Sr Sr0 8 0.2197 0.1035 0.4652 1
B B1 8 0.0050 0.0600 0.7771 1
B B2 8 0.1830 0.6568 0.1032 1
F F3 8 0.0324 0.6633 0.0848 1
F F4 8 0.0727 0.6176 0.6298 1
F F5 8 0.0775 0.5128 0.3503 1
F F6 8 0.0917 0.5171 0.8175 1
F F7 8 0.1039 0.1163 0.7028 1
F F8 8 0.2195 0.6807 0.2399 1
F F9 8 0.2284 0.5620 0.0759 1
F F10 8 0.2474 0.2207 0.0128 1
] | 8.301 | 0.0 | 0.8019 | 0.0 |
MP | Li2CrCoO4 | data_[Li8Cr4Co4O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.2108]
_cell_length_b [8.3934]
_cell_length_c [5.8826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.7220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2CrCoO4]
_chemical_formula_sum '[Li8 Cr4 Co4 O16]'
_cell_volume [292.9893]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.0000 1
Li Li1 4 0.2500 0.2500 0.5000 1
Cr Cr2 4 0.2500 0.2500 0.0000 1
Co Co3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0080 0.2498 0.5238 1
O O5 8 0.2338 0.0124 0.9913 1
] | 0.665 | 0.049 | 0.2463 | 0.0535 |
MP | PbS2O3 | data_[Pb8S16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0770]
_cell_length_b [16.4351]
_cell_length_c [7.3221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PbS2O3]
_chemical_formula_sum '[Pb8 S16 O24]'
_cell_volume [851.6382]
_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
[
Pb Pb0 8 0.1545 0.6230 0.4715 1
S S1 8 0.1710 0.6068 0.9992 1
S S2 8 0.1960 0.2083 0.1077 1
O O3 8 0.0396 0.5766 0.1424 1
O O4 8 0.0657 0.6293 0.8329 1
O O5 8 0.1741 0.0478 0.9636 1
] | 3.523 | 0.103 | 0.5868 | 0.095 |
MP | MoPCl9 | data_[Mo2P2Cl18]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2336]
_cell_length_b [9.2979]
_cell_length_c [9.8369]
_cell_angle_alpha [100.9630]
_cell_angle_beta [96.3645]
_cell_angle_gamma [95.6965]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MoPCl9]
_chemical_formula_sum '[Mo2 P2 Cl18]'
_cell_volume [640.5992]
_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 0.1112 0.6305 0.6703 1
P P1 2 0.4532 0.8109 0.2210 1
Cl Cl2 2 0.0076 0.2367 0.1348 1
Cl Cl3 2 0.0814 0.8308 0.5576 1
Cl Cl4 2 0.1228 0.4244 0.7789 1
Cl Cl5 2 0.2055 0.4842 0.4521 1
Cl Cl6 2 0.2545 0.9406 0.2287 1
Cl Cl7 2 0.3467 0.1066 0.8712 1
Cl Cl8 2 0.3486 0.6145 0.1164 1
Cl Cl9 2 0.4260 0.7144 0.7568 1
Cl Cl10 2 0.4444 0.1998 0.5890 1
] | 0.025 | 0.0 | 0.0219 | 0.0 |
MP | Ta2Tl3Cu3S8 | data_[Ta4Tl6Cu6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [19.8317]
_cell_length_b [5.5845]
_cell_length_c [7.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ta2Tl3Cu3S8]
_chemical_formula_sum '[Ta4 Tl6 Cu6 S16]'
_cell_volume [819.0510]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 4 0.1299 0.7292 0.6897 1
Tl Tl1 4 0.1832 0.5053 0.2122 1
Tl Tl2 2 0.0000 0.9878 0.0000 1
Cu Cu3 4 0.1255 0.2293 0.6803 1
Cu Cu4 2 0.0000 0.7316 0.5000 1
S S5 4 0.0391 0.4958 0.7529 1
S S6 4 0.0937 0.9617 0.4401 1
S S7 4 0.1635 0.9841 0.9260 1
S S8 4 0.2157 0.4781 0.6284 1
] | 1.818 | 0.0 | 0.4343 | 0.0 |
MP | Li4Re6S11 | data_[Li16Re24S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [9.6601]
_cell_length_b [13.7611]
_cell_length_c [11.9881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Li4Re6S11]
_chemical_formula_sum '[Li16 Re24 S44]'
_cell_volume [1593.6297]
_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 0.0667 0.1444 0.3681 1
Li Li1 8 0.1429 0.6858 0.8116 1
Re Re2 8 0.0735 0.5559 0.3720 1
Re Re3 8 0.1093 0.1098 0.9769 1
Re Re4 8 0.1424 0.5552 0.5859 1
S S5 8 0.0394 0.0990 0.7829 1
S S6 8 0.0944 0.7046 0.4820 1
S S7 8 0.1632 0.1017 0.1720 1
S S8 8 0.1668 0.6335 0.2006 1
S S9 8 0.1991 0.5059 0.9401 1
S S10 4 0.2500 0.2500 0.4195 1
] | 1.733 | 0.0 | 0.424 | 0.0 |
MP | Li4MnV3(P2O7)4 | data_[Li8Mn2V6P16O56]
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
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]
_cell_length_a [4.8573]
_cell_length_b [8.2902]
_cell_length_c [26.6662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4MnV3(P2O7)4]
_chemical_formula_sum '[Li8 Mn2 V6 P16 O56]'
_cell_volume [1073.4493]
_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 0.0899 0.3616 0.7062 1
Li Li1 2 0.0899 0.3612 0.2066 1
Li Li2 2 0.4099 0.8612 0.0435 1
Li Li3 2 0.4136 0.8598 0.5433 1
Mn Mn4 2 0.4006 0.4972 0.5573 1
V V5 2 0.1007 0.0007 0.6926 1
V V6 2 0.1017 0.9998 0.1930 1
V V7 2 0.3984 0.4996 0.0571 1
P P8 2 0.0800 0.7841 0.8965 1
P P9 2 0.0810 0.7853 0.3974 1
P P10 2 0.1087 0.1765 0.5039 1
P P11 2 0.1114 0.1803 0.0056 1
P P12 2 0.3885 0.6810 0.7441 1
P P13 2 0.3892 0.6802 0.2445 1
P P14 2 0.4185 0.2868 0.3534 1
P P15 2 0.4201 0.2843 0.8535 1
O O16 2 0.0278 0.1548 0.5622 1
O O17 2 0.0319 0.1532 0.0633 1
O O18 2 0.0595 0.6968 0.8463 1
O O19 2 0.0624 0.6966 0.3471 1
O O20 2 0.1060 0.4347 0.6037 1
O O21 2 0.1064 0.4341 0.1039 1
O O22 2 0.1240 0.3263 0.3363 1
O O23 2 0.1245 0.3245 0.8377 1
O O24 2 0.1567 0.6775 0.0262 1
O O25 2 0.1622 0.6705 0.5277 1
O O26 2 0.1952 0.5388 0.2544 1
O O27 2 0.1952 0.5385 0.7544 1
O O28 2 0.2439 0.8438 0.2485 1
O O29 2 0.2440 0.8440 0.7484 1
O O30 2 0.2478 0.3396 0.4982 1
O O31 2 0.2563 0.3434 0.0015 1
O O32 2 0.3020 0.0326 0.4955 1
O O33 2 0.3049 0.0381 0.9956 1
O O34 2 0.3428 0.1777 0.7239 1
O O35 2 0.3436 0.1774 0.2237 1
O O36 2 0.3755 0.8241 0.9124 1
O O37 2 0.3809 0.8264 0.4115 1
O O38 2 0.3933 0.9341 0.1460 1
O O39 2 0.3939 0.9362 0.6469 1
O O40 2 0.4334 0.2031 0.4037 1
O O41 2 0.4403 0.1970 0.9037 1
O O42 2 0.4683 0.6534 0.1867 1
O O43 2 0.4691 0.6543 0.6866 1
] | 0.177 | 0.001 | 0.0989 | 0.0024 |
MP | Li6Fe(OF)3 | data_[Li18Fe3O9F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.2764]
_cell_length_b [8.2764]
_cell_length_c [7.5143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li6Fe(OF)3]
_chemical_formula_sum '[Li18 Fe3 O9 F9]'
_cell_volume [445.7601]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0104 0.3542 0.9940 1
Fe Fe1 3 0.0000 0.0000 0.0629 1
O O2 9 0.0850 0.5425 0.8116 1
F F3 9 0.2040 0.4080 0.5128 1
] | 3.032 | 0.093 | 0.5507 | 0.0879 |
MP | Eu(GdS2)2 | data_[Eu4Gd8S16]
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
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5047]
_cell_length_b [8.5047]
_cell_length_c [8.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Eu(GdS2)2]
_chemical_formula_sum '[Eu4 Gd8 S16]'
_cell_volume [611.1836]
_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 8 0.1265 0.2500 0.6250 1
Eu Eu1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0753 0.1733 0.3075 1
] | 0.241 | 0.006 | 0.1239 | 0.0101 |
MP | Sr(SbN2)2 | data_[Sr24Sb48N96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [19.7873]
_cell_length_b [19.7873]
_cell_length_c [8.9056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Sr(SbN2)2]
_chemical_formula_sum '[Sr24 Sb48 N96]'
_cell_volume [3019.7276]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 6 0.0069 0.4757 0.3165 1
Sr Sr1 6 0.1297 0.3297 0.3038 1
Sr Sr2 6 0.1533 0.8241 0.8063 1
Sr Sr3 2 0.0000 0.0000 0.3231 1
Sr Sr4 2 0.3333 0.6667 0.3153 1
Sr Sr5 2 0.3333 0.6667 0.8217 1
Sb Sb6 6 0.0009 0.3386 0.0187 1
Sb Sb7 6 0.0021 0.3254 0.6141 1
Sb Sb8 6 0.0137 0.8484 0.0986 1
Sb Sb9 6 0.0145 0.8389 0.4950 1
Sb Sb10 6 0.1601 0.5169 0.0355 1
Sb Sb11 6 0.1614 0.5046 0.6391 1
Sb Sb12 6 0.1770 0.6905 0.1414 1
Sb Sb13 6 0.1781 0.6772 0.5327 1
N N14 6 0.0372 0.7658 0.6190 1
N N15 6 0.0459 0.3407 0.8199 1
N N16 6 0.0489 0.9429 0.5928 1
N N17 6 0.0491 0.2635 0.5344 1
N N18 6 0.0622 0.6099 0.5680 1
N N19 6 0.0662 0.4304 0.5171 1
N N20 6 0.0691 0.8669 0.2957 1
N N21 6 0.0987 0.4112 0.1302 1
N N22 6 0.0991 0.2038 0.9584 1
N N23 6 0.1099 0.7287 0.0418 1
N N24 6 0.1229 0.5753 0.1637 1
N N25 6 0.1340 0.5400 0.8308 1
N N26 6 0.1954 0.7393 0.3455 1
N N27 6 0.2241 0.6066 0.5290 1
N N28 6 0.2309 0.7620 0.6882 1
N N29 6 0.2763 0.5594 0.0540 1
] | 1.14 | 0.28 | 0.3392 | 0.1988 |
MP | Er(ReO4)3 | data_[Er6Re18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.9498]
_cell_length_b [8.9498]
_cell_length_c [26.3121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Er(ReO4)3]
_chemical_formula_sum '[Er6 Re18 O72]'
_cell_volume [1825.1905]
_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
[
Er Er0 6 0.0000 0.0000 0.0602 1
Re Re1 18 0.0085 0.3727 0.3319 1
O O2 18 0.0061 0.5309 0.8884 1
O O3 18 0.0766 0.5548 0.5090 1
O O4 18 0.0768 0.8606 0.1162 1
O O5 18 0.0992 0.2176 0.9886 1
] | 3.825 | 0.0 | 0.6068 | 0.0 |
MP | Ba3Ta2MnO9 | data_[Ba3Ta2Mn1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8865]
_cell_length_b [5.8865]
_cell_length_c [7.2468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Ta2MnO9]
_chemical_formula_sum '[Ba3 Ta2 Mn1 O9]'
_cell_volume [217.4629]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6633 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.3333 0.6667 0.1727 1
Mn Mn3 1 0.0000 0.0000 0.5000 1
O O4 6 0.1742 0.3483 0.3200 1
O O5 3 0.0000 0.5000 0.0000 1
] | 2.34 | 0.0 | 0.4904 | 0.0 |
MP | CaAl4O7 | data_[Ca4Al16O28]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9767]
_cell_length_b [8.9670]
_cell_length_c [5.4973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaAl4O7]
_chemical_formula_sum '[Ca4 Al16 O28]'
_cell_volume [613.9150]
_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 0.0000 0.1952 0.2500 1
Al Al1 8 0.1204 0.4398 0.7439 1
Al Al2 8 0.1632 0.0857 0.8057 1
O O3 8 0.1156 0.0543 0.0724 1
O O4 8 0.1183 0.2540 0.6501 1
O O5 8 0.1929 0.4445 0.0798 1
O O6 4 0.0000 0.4686 0.2500 1
] | 3.999 | 0.0 | 0.6177 | 0.0 |
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