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 | Sc2CoRh | data_[Sc4Co2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.0071]
_cell_length_b [11.2004]
_cell_length_c [15.8397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2CoRh]
_chemical_formula_sum '[Sc4 Co2 Rh2]'
_cell_volume [1597.9674]
_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
[
Sc Sc0 4 0.2435 0.0000 0.0000 1
Co Co1 2 0.0000 0.0000 0.0000 1
Rh Rh2 2 0.0000 0.5000 0.5000 1
] | 0.426 | 2.8 | 0.1843 | 0.7673 |
MP | La3U(ClO2)3 | data_[La6U2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.6050]
_cell_length_b [9.6050]
_cell_length_c [5.6523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [La3U(ClO2)3]
_chemical_formula_sum '[La6 U2 Cl6 O12]'
_cell_volume [451.5994]
_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
[
La La0 6 0.0893 0.6839 0.7500 1
U U1 2 0.3333 0.6667 0.2500 1
Cl Cl2 6 0.0582 0.8087 0.2500 1
O O3 12 0.1526 0.5192 0.0091 1
] | 1.577 | 0.0 | 0.404 | 0.0 |
MP | RbP(HO)2 | data_[Rb4P4H8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
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 [Pnma]
_cell_length_a [8.2742]
_cell_length_b [6.4522]
_cell_length_c [7.7203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbP(HO)2]
_chemical_formula_sum '[Rb4 P4 H8 O8]'
_cell_volume [412.1657]
_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 0.1315 0.2500 0.3611 1
P P1 4 0.1215 0.2500 0.8255 1
H H2 4 0.0103 0.7500 0.0544 1
H H3 4 0.2430 0.7500 0.4409 1
O O4 8 0.1208 0.0470 0.7258 1
] | 5.155 | 0.0 | 0.6808 | 0.0 |
MP | DyCl3 | data_[Dy4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7954]
_cell_length_b [14.0585]
_cell_length_c [8.5731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [DyCl3]
_chemical_formula_sum '[Dy4 Cl12]'
_cell_volume [457.4387]
_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
[
Dy Dy0 4 0.0000 0.2416 0.2500 1
Cl Cl1 8 0.0000 0.1638 0.5689 1
Cl Cl2 4 0.0000 0.3904 0.7500 1
] | 3.895 | 0.0 | 0.6112 | 0.0 |
MP | CaAl2Si3O10 | data_[Ca2Al4Si6O20]
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 [P1]
_cell_length_a [7.9686]
_cell_length_b [9.7263]
_cell_length_c [9.7480]
_cell_angle_alpha [83.3870]
_cell_angle_beta [77.5476]
_cell_angle_gamma [77.9197]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaAl2Si3O10]
_chemical_formula_sum '[Ca2 Al4 Si6 O20]'
_cell_volume [719.4673]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.1457 0.2240 0.2285 1
Ca Ca1 1 0.6427 0.2389 0.2270 1
Al Al2 1 0.3143 0.7376 0.0371 1
Al Al3 1 0.4363 0.1660 0.9203 1
Al Al4 1 0.8302 0.0464 0.7345 1
Al Al5 1 0.9202 0.8991 0.1672 1
Si Si6 1 0.0709 0.0433 0.9649 1
Si Si7 1 0.3326 0.4704 0.2004 1
Si Si8 1 0.3986 0.4570 0.9509 1
Si Si9 1 0.5893 0.9466 0.0326 1
Si Si10 1 0.8402 0.2025 0.4645 1
Si Si11 1 0.8928 0.9528 0.4562 1
O O12 1 0.0286 0.0744 0.4206 1
O O13 1 0.1181 0.8701 0.0314 1
O O14 1 0.2255 0.4217 0.0814 1
O O15 1 0.2261 0.1299 0.9477 1
O O16 1 0.2798 0.6391 0.2042 1
O O17 1 0.3408 0.3446 0.3206 1
O O18 1 0.3597 0.6214 0.9006 1
O O19 1 0.4565 0.3330 0.8458 1
O O20 1 0.4641 0.8432 0.0238 1
O O21 1 0.4841 0.1026 0.0988 1
O O22 1 0.5264 0.4348 0.0763 1
O O23 1 0.6299 0.0305 0.8641 1
O O24 1 0.7204 0.0865 0.4278 1
O O25 1 0.7510 0.8679 0.1007 1
O O26 1 0.7996 0.2111 0.6323 1
O O27 1 0.8492 0.3220 0.3377 1
O O28 1 0.8694 0.9073 0.6217 1
O O29 1 0.9257 0.0884 0.1135 1
O O30 1 0.9326 0.8415 0.3392 1
O O31 1 0.9910 0.0466 0.8290 1
] | 4.627 | 0.251 | 0.6538 | 0.1839 |
MP | SF6 | data_[S3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8666]
_cell_length_b [8.1958]
_cell_length_c [8.2141]
_cell_angle_alpha [60.9133]
_cell_angle_beta [85.5036]
_cell_angle_gamma [85.5489]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SF6]
_chemical_formula_sum '[S3 F18]'
_cell_volume [285.1340]
_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
[
S S0 2 0.4089 0.6689 0.6684 1
S S1 1 0.0000 0.0000 0.0000 1
F F2 2 0.1203 0.9021 0.2024 1
F F3 2 0.1218 0.1925 0.9568 1
F F4 2 0.1935 0.5960 0.5844 1
F F5 2 0.2295 0.5876 0.8600 1
F F6 2 0.2360 0.8630 0.5940 1
F F7 2 0.2792 0.9463 0.9195 1
F F8 2 0.3763 0.2590 0.2470 1
F F9 2 0.4120 0.2497 0.5230 1
F F10 2 0.4189 0.5256 0.2571 1
] | 5.961 | 0.002 | 0.7174 | 0.0042 |
MP | CaPbI4 | data_[Ca4Pb4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.6213]
_cell_length_b [16.0510]
_cell_length_c [15.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CaPbI4]
_chemical_formula_sum '[Ca4 Pb4 I16]'
_cell_volume [1131.6775]
_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 2 0.0000 0.7685 0.4943 1
Ca Ca1 2 0.0000 0.9837 0.0018 1
Pb Pb2 2 0.0000 0.2653 0.4941 1
Pb Pb3 2 0.0000 0.4808 0.9993 1
I I4 2 0.0000 0.0978 0.6168 1
I I5 2 0.0000 0.1515 0.1109 1
I I6 2 0.0000 0.3115 0.8786 1
I I7 2 0.0000 0.4365 0.3746 1
I I8 2 0.0000 0.6097 0.6177 1
I I9 2 0.0000 0.6512 0.1187 1
I I10 2 0.0000 0.8258 0.8767 1
I I11 2 0.0000 0.9365 0.3853 1
] | 3.084 | 0.001 | 0.5548 | 0.0024 |
MP | Co4(P2O7)3 | data_[Co16P24O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3867]
_cell_length_b [21.6210]
_cell_length_c [12.0708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.1111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co4(P2O7)3]
_chemical_formula_sum '[Co16 P24 O84]'
_cell_volume [1537.3560]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1925 0.5060 0.7464 1
Co Co1 4 0.2283 0.0006 0.7655 1
Co Co2 4 0.2801 0.7464 0.2228 1
Co Co3 4 0.3242 0.2411 0.2903 1
P P4 4 0.0826 0.1416 0.8430 1
P P5 4 0.2057 0.6999 0.4456 1
P P6 4 0.2389 0.1870 0.5064 1
P P7 4 0.2733 0.5604 0.5258 1
P P8 4 0.2852 0.0470 0.5317 1
P P9 4 0.4046 0.1099 0.1681 1
O O10 4 0.0091 0.7051 0.0771 1
O O11 4 0.0143 0.0802 0.7614 1
O O12 4 0.0403 0.2186 0.1349 1
O O13 4 0.1299 0.0301 0.3764 1
O O14 4 0.1338 0.6763 0.7004 1
O O15 4 0.1478 0.5212 0.3923 1
O O16 4 0.1786 0.5494 0.6050 1
O O17 4 0.2089 0.6294 0.4746 1
O O18 4 0.2187 0.0105 0.6102 1
O O19 4 0.2195 0.1265 0.0059 1
O O20 4 0.2356 0.1164 0.5454 1
O O21 4 0.2377 0.1797 0.8256 1
O O22 4 0.2815 0.0712 0.2107 1
O O23 4 0.3154 0.7083 0.3740 1
O O24 4 0.3418 0.1904 0.4284 1
O O25 4 0.3479 0.7336 0.5865 1
O O26 4 0.3889 0.2186 0.6489 1
O O27 4 0.3993 0.5770 0.3176 1
O O28 4 0.4635 0.5419 0.9035 1
O O29 4 0.4715 0.0543 0.8917 1
O O30 4 0.4850 0.1708 0.2506 1
] | 0.894 | 0.122 | 0.2949 | 0.108 |
MP | Na2LiBe2F7 | data_[Na4Li2Be4F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.6986]
_cell_length_b [7.6986]
_cell_length_c [4.8964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Na2LiBe2F7]
_chemical_formula_sum '[Na4 Li2 Be4 F14]'
_cell_volume [290.2013]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1678 0.3322 0.4950 1
Li Li1 2 0.0000 0.0000 0.0000 1
Be Be2 4 0.1405 0.6405 0.9293 1
F F3 8 0.0832 0.8137 0.7929 1
F F4 4 0.1422 0.6422 0.2409 1
F F5 2 0.0000 0.5000 0.8186 1
] | 6.948 | 0.0 | 0.7564 | 0.0 |
MP | K5Te2Mo6H18NO36 | data_[K20Te8Mo24H72N4O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
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 [Cc]
_cell_length_a [19.2906]
_cell_length_b [10.2106]
_cell_length_c [21.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K5Te2Mo6H18NO36]
_chemical_formula_sum '[K20 Te8 Mo24 H72 N4 O144]'
_cell_volume [3757.7447]
_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 0.0615 0.4548 0.9626 1
K K1 4 0.1070 0.0989 0.7221 1
K K2 4 0.1366 0.2346 0.1252 1
K K3 4 0.3779 0.7479 0.3964 1
K K4 4 0.3962 0.4007 0.2789 1
Te Te5 4 0.2492 0.2505 0.4992 1
Te Te6 4 0.2498 0.7478 0.5018 1
Mo Mo7 4 0.0821 0.1408 0.3743 1
Mo Mo8 4 0.1097 0.1556 0.5421 1
Mo Mo9 4 0.2212 0.7551 0.8302 1
Mo Mo10 4 0.2796 0.2521 0.6709 1
Mo Mo11 4 0.3922 0.3407 0.4581 1
Mo Mo12 4 0.4200 0.3556 0.6258 1
H H13 4 0.0153 0.3176 0.7963 1
H H14 4 0.0552 0.2156 0.8551 1
H H15 4 0.0766 0.4989 0.6547 1
H H16 4 0.1276 0.4261 0.6252 1
H H17 4 0.1337 0.1051 0.9764 1
H H18 4 0.1741 0.3874 0.8366 1
H H19 4 0.2063 0.3991 0.7812 1
H H20 4 0.2155 0.2068 0.8784 1
H H21 4 0.2290 0.4802 0.9444 1
H H22 4 0.2716 0.9770 0.5560 1
H H23 4 0.2848 0.3071 0.1248 1
H H24 4 0.2923 0.0955 0.2184 1
H H25 4 0.3210 0.1207 0.1612 1
H H26 4 0.3635 0.4035 0.0258 1
H H27 4 0.3790 0.9259 0.8772 1
H H28 4 0.4015 0.9965 0.8234 1
H H29 4 0.4467 0.2697 0.1443 1
H H30 4 0.4666 0.1275 0.1688 1
N N31 4 0.4897 0.0531 0.7547 1
O O32 4 0.0110 0.2111 0.1511 1
O O33 4 0.0189 0.2887 0.8417 1
O O34 4 0.0218 0.2351 0.5126 1
O O35 4 0.0665 0.0027 0.8242 1
O O36 4 0.0961 0.0474 0.4607 1
O O37 4 0.1001 0.4905 0.1223 1
O O38 4 0.1072 0.0266 0.5961 1
O O39 4 0.1181 0.2637 0.3246 1
O O40 4 0.1412 0.2895 0.4703 1
O O41 4 0.1475 0.1992 0.9900 1
O O42 4 0.1691 0.7198 0.1176 1
O O43 4 0.1808 0.3370 0.7999 1
O O44 4 0.1967 0.3991 0.9404 1
O O45 4 0.2041 0.1176 0.2696 1
O O46 4 0.2147 0.8708 0.9206 1
O O47 4 0.2233 0.3864 0.2848 1
O O48 4 0.2384 0.8752 0.0644 1
O O49 4 0.2432 0.8480 0.4202 1
O O50 4 0.2531 0.3555 0.0818 1
O O51 4 0.2617 0.6233 0.9355 1
O O52 4 0.2792 0.8890 0.2176 1
O O53 4 0.2863 0.3701 0.5802 1
O O54 4 0.2967 0.3814 0.7299 1
O O55 4 0.3019 0.1071 0.0642 1
O O56 4 0.3165 0.1629 0.2013 1
O O57 4 0.3319 0.7843 0.8845 1
O O58 4 0.3524 0.3074 0.0169 1
O O59 4 0.3586 0.2159 0.5304 1
O O60 4 0.3814 0.2328 0.6738 1
O O61 4 0.3925 0.4714 0.4043 1
O O62 4 0.4073 0.4496 0.5401 1
O O63 4 0.4088 0.0013 0.8720 1
O O64 4 0.4330 0.4983 0.6756 1
O O65 4 0.4808 0.2635 0.4863 1
O O66 4 0.4824 0.2171 0.1835 1
O O67 4 0.4920 0.2907 0.8520 1
] | 0.2 | 0.133 | 0.1082 | 0.1153 |
MP | AgSb3IF24 | data_[Ag4Sb12I4F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6800]
_cell_length_b [18.2909]
_cell_length_c [9.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [AgSb3IF24]
_chemical_formula_sum '[Ag4 Sb12 I4 F96]'
_cell_volume [1917.4026]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.0000 0.0000 1
Sb Sb1 8 0.2417 0.4163 0.7515 1
Sb Sb2 4 0.0000 0.1714 0.7500 1
I I3 4 0.0000 0.3334 0.2500 1
F F4 8 0.0649 0.0921 0.6351 1
F F5 8 0.0657 0.2402 0.6284 1
F F6 8 0.0665 0.4039 0.1438 1
F F7 8 0.0671 0.2634 0.1439 1
F F8 8 0.1009 0.0773 0.1255 1
F F9 8 0.1014 0.4131 0.6254 1
F F10 8 0.1423 0.3331 0.3614 1
F F11 8 0.1555 0.1641 0.8529 1
F F12 8 0.1687 0.1575 0.3403 1
F F13 8 0.1772 0.4952 0.8532 1
F F14 8 0.1781 0.0112 0.3591 1
F F15 8 0.1811 0.3462 0.8741 1
] | 0.289 | 0.0 | 0.141 | 0.0 |
MP | Co(PO3)3 | data_[Co4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.1203]
_cell_length_b [11.9270]
_cell_length_c [12.9447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Co(PO3)3]
_chemical_formula_sum '[Co4 P12 O36]'
_cell_volume [790.5346]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.0000 1
P P1 8 0.4960 0.0834 0.6316 1
P P2 4 0.2393 0.7500 0.0000 1
O O3 8 0.0875 0.6540 0.0457 1
O O4 8 0.2082 0.0609 0.6185 1
O O5 8 0.3162 0.0032 0.0913 1
O O6 8 0.4385 0.7061 0.5866 1
O O7 4 0.4438 0.6081 0.7500 1
] | 1.612 | 0.0 | 0.4086 | 0.0 |
MP | Li4Fe3TeO8 | data_[Li4Fe3Te1O8]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9918]
_cell_length_b [5.9947]
_cell_length_c [6.6490]
_cell_angle_alpha [92.7791]
_cell_angle_beta [90.4827]
_cell_angle_gamma [90.6673]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe3TeO8]
_chemical_formula_sum '[Li4 Fe3 Te1 O8]'
_cell_volume [198.7109]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5036 0.9114 0.3730 1
Li Li1 1 0.5073 0.4182 0.1355 1
Li Li2 1 0.9734 0.0943 0.6054 1
Li Li3 1 0.9846 0.5469 0.8837 1
Fe Fe4 1 0.0029 0.5909 0.3743 1
Fe Fe5 1 0.5103 0.4225 0.6189 1
Fe Fe6 1 0.9663 0.0939 0.1484 1
Te Te7 1 0.4342 0.9134 0.8629 1
O O8 1 0.3910 0.5861 0.3963 1
O O9 1 0.4026 0.0777 0.1242 1
O O10 1 0.4071 0.1171 0.6152 1
O O11 1 0.4229 0.5582 0.8772 1
O O12 1 0.8196 0.9297 0.8705 1
O O13 1 0.8935 0.4277 0.6066 1
O O14 1 0.9003 0.8931 0.3700 1
O O15 1 0.9069 0.4189 0.1379 1
] | 1.753 | 0.108 | 0.4264 | 0.0985 |
MP | CaHI | data_[Ca2H2I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0286]
_cell_length_b [4.0286]
_cell_length_c [9.4206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [CaHI]
_chemical_formula_sum '[Ca2 H2 I2]'
_cell_volume [152.8918]
_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 0.0000 0.5000 0.1284 1
H H1 2 0.0000 0.0000 0.0000 1
I I2 2 0.0000 0.5000 0.7012 1
] | 3.527 | 0.0 | 0.587 | 0.0 |
MP | K2Na2NbW3O10 | data_[K16Na16Nb8W24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.5850]
_cell_length_b [11.7420]
_cell_length_c [17.5684]
_cell_angle_alpha [70.8376]
_cell_angle_beta [70.8098]
_cell_angle_gamma [89.6801]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Na2NbW3O10]
_chemical_formula_sum '[K16 Na16 Nb8 W24 O80]'
_cell_volume [2117.9340]
_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 1 0.0602 0.2977 0.8773 1
K K1 1 0.1970 0.9401 0.1133 1
K K2 1 0.1984 0.4435 0.1080 1
K K3 1 0.3008 0.5588 0.3948 1
K K4 1 0.3028 0.0652 0.3899 1
K K5 1 0.3122 0.5794 0.8785 1
K K6 1 0.4460 0.2036 0.1095 1
K K7 1 0.4508 0.7041 0.1099 1
K K8 1 0.5504 0.2906 0.3922 1
K K9 1 0.5583 0.2950 0.8828 1
K K10 1 0.6976 0.4409 0.1111 1
K K11 1 0.6991 0.9359 0.1114 1
K K12 1 0.8007 0.0628 0.3894 1
K K13 1 0.8085 0.0706 0.8794 1
K K14 1 0.9464 0.2061 0.1095 1
K K15 1 0.9466 0.7015 0.1101 1
Na Na16 1 0.0455 0.7865 0.8997 1
Na Na17 1 0.0528 0.2859 0.4024 1
Na Na18 1 0.0537 0.7855 0.4014 1
Na Na19 1 0.1875 0.4326 0.6040 1
Na Na20 1 0.1938 0.9406 0.5986 1
Na Na21 1 0.2987 0.0639 0.8984 1
Na Na22 1 0.4418 0.7173 0.6017 1
Na Na23 1 0.4433 0.2147 0.6009 1
Na Na24 1 0.5530 0.7885 0.4039 1
Na Na25 1 0.5532 0.7826 0.8964 1
Na Na26 1 0.6954 0.4337 0.6020 1
Na Na27 1 0.6978 0.9261 0.6009 1
Na Na28 1 0.7995 0.5659 0.8991 1
Na Na29 1 0.8012 0.5568 0.4020 1
Na Na30 1 0.9354 0.2108 0.6032 1
Na Na31 1 0.9474 0.7173 0.5962 1
Nb Nb32 1 0.1353 0.6020 0.7423 1
Nb Nb33 1 0.1592 0.0787 0.7472 1
Nb Nb34 1 0.4021 0.4187 0.7419 1
Nb Nb35 1 0.4230 0.9311 0.7467 1
Nb Nb36 1 0.6238 0.0786 0.7449 1
Nb Nb37 1 0.6774 0.5850 0.7447 1
Nb Nb38 1 0.8753 0.4265 0.7436 1
Nb Nb39 1 0.8922 0.9047 0.7441 1
W W40 1 0.1348 0.1063 0.2496 1
W W41 1 0.1458 0.5981 0.2522 1
W W42 1 0.2349 0.2447 0.5084 1
W W43 1 0.2358 0.7481 0.5061 1
W W44 1 0.2503 0.2549 0.9928 1
W W45 1 0.2515 0.7571 0.9936 1
W W46 1 0.3975 0.8991 0.2575 1
W W47 1 0.3984 0.3947 0.2520 1
W W48 1 0.4862 0.4976 0.5071 1
W W49 1 0.4886 0.9945 0.5083 1
W W50 1 0.4988 0.0024 0.9960 1
W W51 1 0.5003 0.5018 0.9943 1
W W52 1 0.6359 0.1046 0.2496 1
W W53 1 0.6567 0.5999 0.2577 1
W W54 1 0.7354 0.2470 0.5059 1
W W55 1 0.7386 0.7431 0.5058 1
W W56 1 0.7482 0.7515 0.9951 1
W W57 1 0.7516 0.2545 0.9935 1
W W58 1 0.8950 0.8931 0.2592 1
W W59 1 0.9067 0.3885 0.2569 1
W W60 1 0.9857 0.4959 0.5045 1
W W61 1 0.9867 0.9969 0.5037 1
W W62 1 0.9990 0.0009 0.9964 1
W W63 1 0.9998 0.5045 0.9948 1
O O64 1 0.0432 0.9336 0.2769 1
O O65 1 0.0497 0.5999 0.3686 1
O O66 1 0.0531 0.9489 0.7443 1
O O67 1 0.0535 0.4667 0.7326 1
O O68 1 0.0566 0.4357 0.2715 1
O O69 1 0.0573 0.0977 0.3703 1
O O70 1 0.0642 0.6042 0.8550 1
O O71 1 0.0688 0.0852 0.8557 1
O O72 1 0.0997 0.1107 0.5268 1
O O73 1 0.1007 0.6141 0.5241 1
O O74 1 0.1135 0.3732 0.4998 1
O O75 1 0.1191 0.8792 0.4902 1
O O76 1 0.1239 0.6302 0.9978 1
O O77 1 0.1247 0.1241 0.9999 1
O O78 1 0.1310 0.3856 0.9818 1
O O79 1 0.1317 0.8856 0.9808 1
O O80 1 0.1587 0.7328 0.6416 1
O O81 1 0.1661 0.2074 0.6473 1
O O82 1 0.1759 0.7029 0.1343 1
O O83 1 0.1816 0.2049 0.1308 1
O O84 1 0.2906 0.0373 0.2470 1
O O85 1 0.2954 0.2977 0.3715 1
O O86 1 0.2966 0.7884 0.3703 1
O O87 1 0.2998 0.5497 0.7347 1
O O88 1 0.3040 0.5477 0.2509 1
O O89 1 0.3211 0.3010 0.8505 1
O O90 1 0.3285 0.8178 0.8542 1
O O91 1 0.3291 0.0780 0.7462 1
O O92 1 0.3495 0.6113 0.5282 1
O O93 1 0.3524 0.1116 0.5254 1
O O94 1 0.3664 0.3747 0.4989 1
O O95 1 0.3687 0.8716 0.4995 1
O O96 1 0.3705 0.1249 0.0003 1
O O97 1 0.3766 0.6303 0.9975 1
O O98 1 0.3800 0.8860 0.9835 1
O O99 1 0.3811 0.3843 0.9809 1
O O100 1 0.4143 0.3842 0.6441 1
O O101 1 0.4253 0.4203 0.1306 1
O O102 1 0.4256 0.9026 0.6461 1
O O103 1 0.4355 0.9226 0.1337 1
O O104 1 0.5462 0.4684 0.2540 1
O O105 1 0.5484 0.9274 0.2732 1
O O106 1 0.5554 0.6030 0.3713 1
O O107 1 0.5568 0.0724 0.3730 1
O O108 1 0.5574 0.0890 0.8542 1
O O109 1 0.5685 0.4587 0.7341 1
O O110 1 0.5790 0.5851 0.8543 1
O O111 1 0.5946 0.9066 0.7470 1
O O112 1 0.5992 0.6118 0.5282 1
O O113 1 0.6021 0.1115 0.5262 1
O O114 1 0.6175 0.8716 0.4984 1
O O115 1 0.6200 0.3822 0.4952 1
O O116 1 0.6228 0.6239 0.0000 1
O O117 1 0.6229 0.1235 0.0023 1
O O118 1 0.6295 0.8823 0.9805 1
O O119 1 0.6318 0.3834 0.9851 1
O O120 1 0.6584 0.2148 0.6441 1
O O121 1 0.6837 0.6952 0.1348 1
O O122 1 0.6839 0.7082 0.6425 1
O O123 1 0.6870 0.2012 0.1308 1
O O124 1 0.7946 0.0360 0.2458 1
O O125 1 0.7951 0.2909 0.3718 1
O O126 1 0.7957 0.7742 0.3692 1
O O127 1 0.8046 0.0432 0.7350 1
O O128 1 0.8100 0.7900 0.8534 1
O O129 1 0.8101 0.5505 0.2666 1
O O130 1 0.8119 0.3062 0.8524 1
O O131 1 0.8494 0.5974 0.7454 1
O O132 1 0.8515 0.1116 0.5241 1
O O133 1 0.8532 0.6102 0.5213 1
O O134 1 0.8703 0.3782 0.4901 1
O O135 1 0.8729 0.6266 0.9979 1
O O136 1 0.8733 0.1258 0.9996 1
O O137 1 0.8734 0.8740 0.4894 1
O O138 1 0.8818 0.3876 0.9790 1
O O139 1 0.8828 0.8806 0.9810 1
O O140 1 0.9033 0.3895 0.6435 1
O O141 1 0.9134 0.8819 0.6408 1
O O142 1 0.9310 0.4307 0.1325 1
O O143 1 0.9345 0.9200 0.1342 1
] | 0.12 | 0.258 | 0.074 | 0.1876 |
MP | NaC2N3 | data_[Na4C8N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [4.2921]
_cell_length_b [18.8527]
_cell_length_c [5.7753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8263]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaC2N3]
_chemical_formula_sum '[Na4 C8 N12]'
_cell_volume [353.6219]
_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 0.4334 0.1730 0.4759 1
C C1 4 0.3063 0.1666 0.9942 1
C C2 4 0.4986 0.5061 0.6221 1
N N3 4 0.1472 0.0212 0.5712 1
N N4 4 0.1788 0.5121 0.6133 1
N N5 4 0.2243 0.1879 0.7676 1
] | 0.176 | 0.513 | 0.0985 | 0.3008 |
MP | Li2Fe3(P2O7)2 | data_[Li2Fe3P4O14]
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 [P-1]
_cell_length_a [5.6125]
_cell_length_b [6.9144]
_cell_length_c [7.4213]
_cell_angle_alpha [75.2113]
_cell_angle_beta [81.9789]
_cell_angle_gamma [67.9968]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe3(P2O7)2]
_chemical_formula_sum '[Li2 Fe3 P4 O14]'
_cell_volume [257.8665]
_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 0.3718 0.9855 0.3111 1
Fe Fe1 2 0.1904 0.5176 0.3096 1
Fe Fe2 1 0.0000 0.0000 0.0000 1
P P3 2 0.1988 0.7400 0.6531 1
P P4 2 0.3494 0.3172 0.9304 1
O O5 2 0.0199 0.9396 0.7178 1
O O6 2 0.0654 0.6480 0.5445 1
O O7 2 0.1728 0.2327 0.8545 1
O O8 2 0.2608 0.5696 0.8538 1
O O9 2 0.3195 0.2886 0.1416 1
O O10 2 0.3674 0.7733 0.1430 1
O O11 2 0.4516 0.7517 0.5524 1
] | 4.018 | 0.037 | 0.6189 | 0.0429 |
MP | K2Co2(MoO4)3 | data_[K8Co8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1060]
_cell_length_b [9.1632]
_cell_length_c [20.3095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3239]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Co2(MoO4)3]
_chemical_formula_sum '[K8 Co8 Mo12 O48]'
_cell_volume [1255.3660]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1894 0.0438 0.4077 1
K K1 4 0.4894 0.5216 0.2243 1
Co Co2 4 0.0741 0.0754 0.9403 1
Co Co3 4 0.2759 0.6528 0.3646 1
Mo Mo4 4 0.0494 0.1572 0.7711 1
Mo Mo5 4 0.1956 0.2321 0.0980 1
Mo Mo6 4 0.4144 0.6631 0.5396 1
O O7 4 0.0046 0.6202 0.3882 1
O O8 4 0.0059 0.6964 0.6493 1
O O9 4 0.1621 0.2498 0.5063 1
O O10 4 0.1691 0.0898 0.6263 1
O O11 4 0.1744 0.5175 0.2795 1
O O12 4 0.1775 0.6602 0.8034 1
O O13 4 0.1913 0.5602 0.5380 1
O O14 4 0.2150 0.2089 0.2607 1
O O15 4 0.3641 0.0432 0.9348 1
O O16 4 0.3755 0.7368 0.9599 1
O O17 4 0.4419 0.1688 0.1455 1
O O18 4 0.4562 0.7010 0.1029 1
] | 2.504 | 0.107 | 0.5059 | 0.0978 |
MP | K2GaP2 | data_[K16Ga8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.7522]
_cell_length_b [14.1020]
_cell_length_c [11.0811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2GaP2]
_chemical_formula_sum '[K16 Ga8 P16]'
_cell_volume [1200.7900]
_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 0.0124 0.1287 0.0382 1
K K1 4 0.2115 0.1140 0.5261 1
K K2 4 0.4213 0.6306 0.0985 1
K K3 4 0.4883 0.1171 0.9320 1
Ga Ga4 4 0.0079 0.0584 0.7431 1
Ga Ga5 4 0.1461 0.7169 0.2545 1
P P6 4 0.1091 0.2140 0.7753 1
P P7 4 0.2092 0.5554 0.2575 1
P P8 4 0.2650 0.5358 0.7782 1
P P9 4 0.3666 0.6810 0.7827 1
] | 1.231 | 0.0 | 0.354 | 0.0 |
MP | PbS | data_[Pb4S4]
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
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1977]
_cell_length_b [12.2614]
_cell_length_c [4.3032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PbS]
_chemical_formula_sum '[Pb4 S4]'
_cell_volume [221.4847]
_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
[
Pb Pb0 4 0.0000 0.1329 0.7500 1
S S1 4 0.0000 0.3542 0.7500 1
] | 1.304 | 0.039 | 0.3653 | 0.0447 |
MP | Sr4Zn3F14 | data_[Sr4Zn3F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9041]
_cell_length_b [6.9041]
_cell_length_c [7.2208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Sr4Zn3F14]
_chemical_formula_sum '[Sr4 Zn3 F14]'
_cell_volume [298.0776]
_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 2 0.0000 0.0000 0.2403 1
Sr Sr1 2 0.3333 0.6667 0.0000 1
Zn Zn2 3 0.0000 0.5350 0.5000 1
F F3 6 0.0000 0.6075 0.2326 1
F F4 3 0.0000 0.2388 0.5000 1
F F5 3 0.0000 0.2655 0.0000 1
F F6 2 0.3333 0.6667 0.5000 1
] | 4.784 | 0.006 | 0.6621 | 0.0101 |
MP | Al2Cd3N4 | data_[Al8Cd12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5951]
_cell_length_b [9.1726]
_cell_length_c [5.6098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2Cd3N4]
_chemical_formula_sum '[Al8 Cd12 N16]'
_cell_volume [492.8170]
_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 0.2255 0.3858 0.9035 1
Cd Cd1 8 0.1106 0.1625 0.5678 1
Cd Cd2 4 0.0000 0.3937 0.2500 1
N N3 8 0.1123 0.2213 0.9933 1
N N4 8 0.1961 0.4381 0.5730 1
] | 0.178 | 0.378 | 0.0993 | 0.2451 |
MP | OsC4(ClO2)2 | data_[Os4C16Cl8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6990]
_cell_length_b [10.3620]
_cell_length_c [11.8166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [OsC4(ClO2)2]
_chemical_formula_sum '[Os4 C16 Cl8 O16]'
_cell_volume [814.9712]
_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
[
Os Os0 4 0.0000 0.4306 0.2500 1
C C1 8 0.0927 0.3016 0.1520 1
C C2 8 0.2330 0.0646 0.6575 1
Cl Cl3 8 0.1285 0.3985 0.6339 1
O O4 8 0.0754 0.0649 0.6080 1
O O5 8 0.1438 0.2221 0.0933 1
] | 2.838 | 0.075 | 0.5351 | 0.0745 |
MP | CdPS3 | data_[Cd4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2986]
_cell_length_b [10.9115]
_cell_length_c [7.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5806]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CdPS3]
_chemical_formula_sum '[Cd4 P4 S12]'
_cell_volume [502.6705]
_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 0.3332 0.0000 1
P P1 4 0.0500 0.0000 0.1543 1
S S2 8 0.2309 0.1554 0.2334 1
S S3 4 0.2357 0.0000 0.7671 1
] | 1.756 | 0.0 | 0.4268 | 0.0 |
MP | Ge2N2O | data_[Ge16N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.8631]
_cell_length_b [5.8631]
_cell_length_c [14.3793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ge2N2O]
_chemical_formula_sum '[Ge16 N16 O8]'
_cell_volume [428.0754]
_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
[
Ge Ge0 6 0.1685 0.8315 0.8351 1
Ge Ge1 3 0.0000 0.5000 0.5000 1
Ge Ge2 2 0.0000 0.0000 0.3708 1
Ge Ge3 2 0.3333 0.6667 0.0451 1
Ge Ge4 2 0.3333 0.6667 0.6694 1
Ge Ge5 1 0.0000 0.0000 0.0000 1
N N6 6 0.1561 0.3121 0.0874 1
N N7 6 0.1773 0.3546 0.5835 1
N N8 2 0.0000 0.0000 0.2395 1
N N9 2 0.3333 0.6667 0.9128 1
O O10 6 0.0416 0.5208 0.7576 1
O O11 2 0.3333 0.6667 0.4356 1
] | 2.393 | 0.092 | 0.4955 | 0.0871 |
MP | Cs2KSmCl6 | data_[Cs8K4Sm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.4676]
_cell_length_b [11.4676]
_cell_length_c [11.4676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KSmCl6]
_chemical_formula_sum '[Cs8 K4 Sm4 Cl24]'
_cell_volume [1508.0486]
_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
K K1 4 0.0000 0.0000 0.5000 1
Sm Sm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2355 1
] | 5.057 | 0.0 | 0.676 | 0.0 |
MP | Gd3YO6 | data_[Gd18Y6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.7922]
_cell_length_b [9.7922]
_cell_length_c [11.4600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Gd3YO6]
_chemical_formula_sum '[Gd18 Y6 O36]'
_cell_volume [951.6520]
_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
[
Gd Gd0 18 0.0385 0.2661 0.7096 1
Y Y1 3 0.0000 0.0000 0.0000 1
Y Y2 3 0.0000 0.0000 0.5000 1
O O3 18 0.0279 0.2173 0.9033 1
O O4 18 0.0280 0.1875 0.3719 1
] | 3.18 | 0.017 | 0.5621 | 0.0232 |
MP | Li3TiV3O8 | data_[Li9Ti3V9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9801]
_cell_length_b [5.9801]
_cell_length_c [14.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3TiV3O8]
_chemical_formula_sum '[Li9 Ti3 V9 O24]'
_cell_volume [459.2045]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0000 0.5000 0.5000 1
Ti Ti1 3 0.0000 0.0000 0.0000 1
V V2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0136 0.5068 0.7391 1
O O4 6 0.0000 0.0000 0.2568 1
] | 1.604 | 0.03 | 0.4076 | 0.0364 |
MP | Mn3F10 | data_[Mn6F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.2776]
_cell_length_b [7.6726]
_cell_length_c [9.7044]
_cell_angle_alpha [110.9486]
_cell_angle_beta [108.6318]
_cell_angle_gamma [92.0376]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3F10]
_chemical_formula_sum '[Mn6 F20]'
_cell_volume [407.6759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0784 0.4828 0.1628 1
Mn Mn1 2 0.1900 0.0218 0.3775 1
Mn Mn2 2 0.2574 0.9923 0.9971 1
F F3 2 0.0094 0.2036 0.0508 1
F F4 2 0.0781 0.5397 0.7222 1
F F5 2 0.1251 0.9826 0.7923 1
F F6 2 0.1301 0.7440 0.2583 1
F F7 2 0.1932 0.5018 0.0012 1
F F8 2 0.2369 0.2697 0.4644 1
F F9 2 0.3352 0.0207 0.2073 1
F F10 2 0.3481 0.4643 0.2773 1
F F11 2 0.4999 0.8193 0.9559 1
F F12 1 0.0000 0.0000 0.5000 1
F F13 1 0.5000 0.0000 0.5000 1
] | 0.037 | 0.075 | 0.0298 | 0.0745 |
MP | Ba2MnNbO6 | data_[Ba8Mn4Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.9786]
_cell_length_b [5.9043]
_cell_length_c [10.0000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8338]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2MnNbO6]
_chemical_formula_sum '[Ba8 Mn4 Nb4 O24]'
_cell_volume [560.8592]
_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 0.1249 0.2560 0.6251 1
Mn Mn1 4 0.2500 0.2500 0.0000 1
Nb Nb2 4 0.0000 0.2393 0.2500 1
O O3 8 0.1184 0.4660 0.3710 1
O O4 8 0.1267 0.0212 0.8727 1
O O5 8 0.1271 0.2334 0.1244 1
] | 1.147 | 0.005 | 0.3404 | 0.0088 |
MP | Li2TiFeO4 | data_[Li8Ti4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.9639]
_cell_length_b [6.0271]
_cell_length_c [8.5833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li2TiFeO4]
_chemical_formula_sum '[Li8 Ti4 Fe4 O16]'
_cell_volume [308.5273]
_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 0.2534 0.4966 1
Li Li1 4 0.2482 0.0000 0.7430 1
Ti Ti2 4 0.2498 0.0000 0.2481 1
Fe Fe3 4 0.0000 0.2496 0.9974 1
O O4 8 0.0000 0.2260 0.2518 1
O O5 8 0.2396 0.5000 0.9785 1
] | 0.898 | 0.048 | 0.2957 | 0.0526 |
MP | Mg3Si4(SnO7)2 | data_[Mg12Si16Sn8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2897]
_cell_length_b [7.8168]
_cell_length_c [10.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5436]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mg3Si4(SnO7)2]
_chemical_formula_sum '[Mg12 Si16 Sn8 O56]'
_cell_volume [1157.7293]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1730 0.1125 0.3948 1
Mg Mg1 4 0.0000 0.3786 0.2500 1
Si Si2 8 0.1212 0.3972 0.1114 1
Si Si3 8 0.1945 0.2598 0.7191 1
Sn Sn4 4 0.0000 0.0000 0.0000 1
Sn Sn5 4 0.0000 0.2279 0.7500 1
O O6 8 0.0556 0.4748 0.9385 1
O O7 8 0.0752 0.0089 0.9116 1
O O8 8 0.0755 0.2509 0.1725 1
O O9 8 0.1171 0.8823 0.2006 1
O O10 8 0.1643 0.4503 0.7477 1
O O11 8 0.2094 0.3017 0.1190 1
O O12 8 0.2120 0.2726 0.5795 1
] | 1.551 | 0.176 | 0.4006 | 0.142 |
MP | Mg2Si | data_[Mg8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3652]
_cell_length_b [6.3652]
_cell_length_c [6.3652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2Si]
_chemical_formula_sum '[Mg8 Si4]'
_cell_volume [257.8876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.2500 0.2500 0.2500 1
Si Si1 4 0.0000 0.0000 0.0000 1
] | 0.218 | 0.0 | 0.1152 | 0.0 |
MP | RbMnP3HO10 | data_[Rb4Mn4P12H4O40]
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
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 [C2]
_cell_length_a [12.3952]
_cell_length_b [8.7537]
_cell_length_c [8.9185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1222]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [RbMnP3HO10]
_chemical_formula_sum '[Rb4 Mn4 P12 H4 O40]'
_cell_volume [924.7997]
_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 0.2331 0.8620 0.7506 1
Mn Mn1 2 0.0000 0.2003 0.5000 1
Mn Mn2 2 0.0000 0.7105 0.0000 1
P P3 4 0.0288 0.4853 0.7306 1
P P4 4 0.0765 0.9912 0.2358 1
P P5 4 0.2333 0.3029 0.7929 1
H H6 2 0.0000 0.1233 0.0000 1
H H7 2 0.0000 0.6150 0.5000 1
O O8 4 0.0042 0.8612 0.8408 1
O O9 4 0.0333 0.5461 0.1572 1
O O10 4 0.0429 0.3569 0.3692 1
O O11 4 0.0562 0.0371 0.3900 1
O O12 4 0.0637 0.6086 0.6320 1
O O13 4 0.0769 0.1223 0.1219 1
O O14 4 0.1451 0.4129 0.8445 1
O O15 4 0.1686 0.1920 0.6706 1
O O16 4 0.1872 0.7413 0.0581 1
O O17 4 0.2037 0.9211 0.2933 1
] | 1.375 | 0.0 | 0.3759 | 0.0 |
MP | CaCeN2 | data_[Ca1Ce1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ce 1.1200 1.8500 1.0800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6032]
_cell_length_b [3.6032]
_cell_length_c [4.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaCeN2]
_chemical_formula_sum '[Ca1 Ce1 N2]'
_cell_volume [62.3573]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Ce Ce1 1 0.5000 0.5000 0.5000 1
N N2 1 0.0000 0.0000 0.5000 1
N N3 1 0.5000 0.5000 0.0000 1
] | 0.389 | 0.0 | 0.1733 | 0.0 |
MP | Li2V2Cu(PO4)3 | data_[Li8V8Cu4P12O48]
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
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.9854]
_cell_length_b [8.8259]
_cell_length_c [8.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2V2Cu(PO4)3]
_chemical_formula_sum '[Li8 V8 Cu4 P12 O48]'
_cell_volume [951.2473]
_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 0.2026 0.0492 0.4058 1
Li Li1 2 0.0000 0.3500 0.5000 1
Li Li2 2 0.0000 0.6553 0.0000 1
V V3 4 0.1042 0.7529 0.3975 1
V V4 4 0.1086 0.2486 0.8936 1
Cu Cu5 4 0.2396 0.7402 0.2201 1
P P6 4 0.1427 0.3952 0.2950 1
P P7 4 0.1483 0.6026 0.7983 1
P P8 2 0.0000 0.0472 0.5000 1
P P9 2 0.0000 0.9603 0.0000 1
O O10 4 0.0409 0.3415 0.2816 1
O O11 4 0.0424 0.6579 0.7694 1
O O12 4 0.0609 0.0548 0.9412 1
O O13 4 0.0634 0.9517 0.4428 1
O O14 4 0.0841 0.1544 0.6560 1
O O15 4 0.0842 0.8515 0.1607 1
O O16 4 0.1433 0.3528 0.1264 1
O O17 4 0.1537 0.4266 0.7995 1
O O18 4 0.1576 0.5733 0.3170 1
O O19 4 0.1606 0.6506 0.6391 1
O O20 4 0.2395 0.3311 0.4840 1
O O21 4 0.2400 0.6703 0.9870 1
] | 0.441 | 0.082 | 0.1886 | 0.0798 |
MP | Li4Ti2V3Co3O16 | data_[Li8Ti4V6Co6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1021]
_cell_length_b [5.8294]
_cell_length_c [9.4825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2V3Co3O16]
_chemical_formula_sum '[Li8 Ti4 V6 Co6 O32]'
_cell_volume [558.4124]
_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 0.0029 0.0000 0.5069 1
Li Li1 2 0.0055 0.0000 0.0047 1
Li Li2 2 0.1646 0.5000 0.0958 1
Li Li3 2 0.3366 0.0000 0.6109 1
Ti Ti4 2 0.1542 0.5000 0.5057 1
Ti Ti5 2 0.3360 0.0000 0.9960 1
V V6 4 0.4074 0.2440 0.2792 1
V V7 2 0.3291 0.5000 0.7760 1
Co Co8 4 0.0883 0.2557 0.7872 1
Co Co9 2 0.1711 0.0000 0.2907 1
O O10 4 0.0761 0.2568 0.4086 1
O O11 4 0.2409 0.2770 0.6643 1
O O12 4 0.2682 0.2280 0.1516 1
O O13 4 0.4203 0.2503 0.8997 1
O O14 2 0.0043 0.0000 0.6969 1
O O15 2 0.0236 0.5000 0.6690 1
O O16 2 0.1687 0.5000 0.8906 1
O O17 2 0.1703 0.0000 0.9017 1
O O18 2 0.3296 0.5000 0.4040 1
O O19 2 0.3435 0.0000 0.4024 1
O O20 2 0.4833 0.0000 0.1618 1
O O21 2 0.4947 0.5000 0.1951 1
] | 1.35 | 0.111 | 0.3722 | 0.1005 |
MP | Tm2PbS4 | data_[Tm32Pb16S64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.8838]
_cell_length_b [28.5264]
_cell_length_c [12.0774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm2PbS4]
_chemical_formula_sum '[Tm32 Pb16 S64]'
_cell_volume [2716.1664]
_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
[
Tm Tm0 8 0.2495 0.9227 0.2667 1
Tm Tm1 8 0.2500 0.1802 0.2874 1
Tm Tm2 4 0.0000 0.0683 0.4119 1
Tm Tm3 4 0.0000 0.1751 0.9299 1
Tm Tm4 4 0.0000 0.3257 0.4330 1
Tm Tm5 4 0.0000 0.4312 0.9199 1
Pb Pb6 8 0.2485 0.7106 0.5965 1
Pb Pb7 4 0.0000 0.0471 0.0636 1
Pb Pb8 4 0.0000 0.4620 0.6197 1
S S9 8 0.2473 0.4130 0.7675 1
S S10 8 0.2475 0.0408 0.5580 1
S S11 8 0.2483 0.7346 0.8842 1
S S12 8 0.2489 0.1122 0.9758 1
S S13 4 0.0000 0.0200 0.8340 1
S S14 4 0.0000 0.1403 0.7228 1
S S15 4 0.0000 0.1620 0.4365 1
S S16 4 0.0000 0.2086 0.1450 1
S S17 4 0.0000 0.2918 0.6456 1
S S18 4 0.0000 0.3372 0.9385 1
S S19 4 0.0000 0.3601 0.2254 1
S S20 4 0.0000 0.4834 0.3179 1
] | 2.114 | 0.003 | 0.4675 | 0.0058 |
MP | AgPbF6 | data_[Ag1Pb1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5707]
_cell_length_b [5.6178]
_cell_length_c [5.9241]
_cell_angle_alpha [63.1607]
_cell_angle_beta [89.4001]
_cell_angle_gamma [62.0854]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgPbF6]
_chemical_formula_sum '[Ag1 Pb1 F6]'
_cell_volume [141.3514]
_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
[
Ag Ag0 1 0.0000 0.0000 0.0000 1
Pb Pb1 1 0.5000 0.0000 0.5000 1
F F2 2 0.1366 0.1112 0.2556 1
F F3 2 0.2463 0.1304 0.7478 1
F F4 2 0.3947 0.4592 0.2737 1
] | 0.218 | 0.0 | 0.1152 | 0.0 |
MP | Sm5Rh4 | data_[Sm20Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5008]
_cell_length_b [14.9246]
_cell_length_c [7.6482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sm5Rh4]
_chemical_formula_sum '[Sm20 Rh16]'
_cell_volume [856.1886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0086 0.0925 0.8196 1
Sm Sm1 8 0.1617 0.1223 0.3320 1
Sm Sm2 4 0.1789 0.7500 0.4866 1
Rh Rh3 8 0.1795 0.5404 0.5300 1
Rh Rh4 4 0.0422 0.7500 0.8934 1
Rh Rh5 4 0.1966 0.2500 0.6410 1
] | 0.001 | 0.0 | 0.0017 | 0.0 |
MP | NaHg2IO2 | data_[Na3Hg6I3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [6.7839]
_cell_length_b [6.7839]
_cell_length_c [10.3986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [NaHg2IO2]
_chemical_formula_sum '[Na3 Hg6 I3 O6]'
_cell_volume [414.4403]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.1667 1
Hg Hg1 6 0.0000 0.5000 0.3373 1
I I2 3 0.0000 0.5000 0.6667 1
O O3 6 0.1478 0.2957 0.0000 1
] | 1.388 | 0.0 | 0.3778 | 0.0 |
MP | NiH12(BrO6)2 | data_[Ni4H48Br8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.1315]
_cell_length_b [11.1315]
_cell_length_c [11.1315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [NiH12(BrO6)2]
_chemical_formula_sum '[Ni4 H48 Br8 O48]'
_cell_volume [1379.3115]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
H H1 24 0.0470 0.6338 0.2036 1
H H2 24 0.0982 0.1143 0.6973 1
Br Br3 8 0.1677 0.6677 0.8323 1
O O4 24 0.0124 0.0298 0.1607 1
O O5 24 0.1265 0.6437 0.1662 1
] | 0.042 | 0.456 | 0.0329 | 0.2782 |
MP | LiMoIO6 | data_[Li2Mo2I2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5028]
_cell_length_b [5.4319]
_cell_length_c [9.1074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiMoIO6]
_chemical_formula_sum '[Li2 Mo2 I2 O12]'
_cell_volume [260.2313]
_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 0.0015 0.1875 0.4161 1
Mo Mo1 2 0.2362 0.3882 0.9672 1
I I2 2 0.3738 0.6176 0.3387 1
O O3 2 0.0207 0.6684 0.0458 1
O O4 2 0.1183 0.5323 0.4179 1
O O5 2 0.1423 0.5137 0.7817 1
O O6 2 0.3498 0.0132 0.5076 1
O O7 2 0.3565 0.3438 0.2138 1
O O8 2 0.4881 0.1792 0.9573 1
] | 2.233 | 0.0 | 0.4798 | 0.0 |
MP | Li3Sn2(PO4)3 | data_[Li18Sn12P18O72]
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 [R-3]
_cell_length_a [8.6748]
_cell_length_b [8.6748]
_cell_length_c [26.5751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3Sn2(PO4)3]
_chemical_formula_sum '[Li18 Sn12 P18 O72]'
_cell_volume [1731.9166]
_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
[
Li Li0 18 0.0101 0.2923 0.0471 1
Sn Sn1 6 0.0000 0.0000 0.1630 1
Sn Sn2 6 0.0000 0.0000 0.3425 1
P P3 18 0.0186 0.3073 0.2599 1
O O4 18 0.0362 0.2272 0.2109 1
O O5 18 0.0674 0.8228 0.0756 1
O O6 18 0.0845 0.8502 0.6991 1
O O7 18 0.1001 0.5539 0.0519 1
] | 2.805 | 0.048 | 0.5324 | 0.0526 |
MP | MnFeSiO4 | data_[Mn4Fe4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5858]
_cell_length_b [6.2783]
_cell_length_c [4.9329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnFeSiO4]
_chemical_formula_sum '[Mn4 Fe4 Si4 O16]'
_cell_volume [327.8443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2199 0.7500 0.4823 1
Si Si2 4 0.0985 0.2500 0.4294 1
O O3 8 0.1665 0.0395 0.2878 1
O O4 4 0.0464 0.7500 0.7057 1
O O5 4 0.0958 0.2500 0.7606 1
] | 2.331 | 0.014 | 0.4895 | 0.0199 |
MP | Y2HgPd | data_[Y4Hg2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.0376]
_cell_length_b [12.3767]
_cell_length_c [17.4997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2HgPd]
_chemical_formula_sum '[Y4 Hg2 Pd2]'
_cell_volume [2390.6268]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2353 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
] | 0.032 | 2.413 | 0.0266 | 0.7175 |
MP | LiVPO5 | data_[Li4V4P4O20]
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 [C2/m]
_cell_length_a [14.7663]
_cell_length_b [5.9876]
_cell_length_c [5.1472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiVPO5]
_chemical_formula_sum '[Li4 V4 P4 O20]'
_cell_volume [445.4715]
_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 0.1311 0.0000 0.0575 1
V V1 4 0.0000 0.2268 0.5000 1
P P2 4 0.1427 0.5000 0.7176 1
O O3 8 0.0982 0.2833 0.8173 1
O O4 4 0.0469 0.0000 0.3181 1
O O5 4 0.0825 0.5000 0.4197 1
O O6 4 0.2447 0.5000 0.7603 1
] | 1.668 | 0.084 | 0.4158 | 0.0813 |
MP | LiFe(WO4)2 | data_[Li4Fe4W8O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.4324]
_cell_length_b [11.5542]
_cell_length_c [5.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1489]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe(WO4)2]
_chemical_formula_sum '[Li4 Fe4 W8 O32]'
_cell_volume [546.7627]
_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 0.1582 0.2500 1
Fe Fe1 4 0.0000 0.3292 0.7500 1
W W2 8 0.2487 0.0882 0.7441 1
O O3 8 0.1185 0.3190 0.0865 1
O O4 8 0.1223 0.1941 0.6089 1
O O5 8 0.1371 0.4404 0.5773 1
O O6 8 0.1452 0.0487 0.0561 1
] | 1.713 | 0.158 | 0.4215 | 0.1311 |
MP | BaLu2O4 | data_[Ba4Lu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3821]
_cell_length_b [11.1320]
_cell_length_c [11.3171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaLu2O4]
_chemical_formula_sum '[Ba4 Lu8 O16]'
_cell_volume [426.0804]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.1103 0.7500 1
Lu Lu1 8 0.0000 0.3643 0.5700 1
O O2 8 0.0000 0.2596 0.1001 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.4306 0.7500 1
] | 2.925 | 0.047 | 0.5422 | 0.0518 |
MP | CaAl2F10 | data_[Ca2Al4F20]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.9984]
_cell_length_b [6.5046]
_cell_length_c [7.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaAl2F10]
_chemical_formula_sum '[Ca2 Al4 F20]'
_cell_volume [381.9623]
_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 0.0000 0.5399 0.0000 1
Al Al1 4 0.0071 0.0235 0.7518 1
F F2 4 0.0146 0.7380 0.2962 1
F F3 4 0.0354 0.2781 0.2181 1
F F4 4 0.2115 0.9328 0.3727 1
F F5 4 0.2236 0.0261 0.8779 1
F F6 2 0.0000 0.0629 0.5000 1
F F7 2 0.0000 0.9440 0.0000 1
] | 0.543 | 0.039 | 0.2164 | 0.0447 |
MP | Na8CoO6 | data_[Na16Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [6.3622]
_cell_length_b [6.3622]
_cell_length_c [12.7100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Na8CoO6]
_chemical_formula_sum '[Na16 Co2 O12]'
_cell_volume [445.5356]
_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 6 0.0000 0.2970 0.2699 1
Na Na1 6 0.0000 0.3854 0.6239 1
Na Na2 4 0.3333 0.6667 0.4125 1
Co Co3 2 0.0000 0.0000 0.4970 1
O O4 6 0.0000 0.2715 0.4521 1
O O5 4 0.3333 0.6667 0.2212 1
O O6 2 0.0000 0.0000 0.1435 1
] | 0.952 | 0.0 | 0.306 | 0.0 |
MP | LiFe2(SO4)3 | data_[Li6Fe12S18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.6684]
_cell_length_b [8.6684]
_cell_length_c [21.3649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [LiFe2(SO4)3]
_chemical_formula_sum '[Li6 Fe12 S18 O72]'
_cell_volume [1390.2864]
_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
[
Li Li0 6 0.0000 0.0000 0.0000 1
Fe Fe1 12 0.0000 0.0000 0.1443 1
S S2 18 0.0000 0.2951 0.7500 1
O O3 36 0.0026 0.2010 0.8071 1
O O4 36 0.0197 0.1908 0.4206 1
] | 0.199 | 0.03 | 0.1078 | 0.0364 |
MP | KCu2AsS3 | data_[K4Cu8As4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3385]
_cell_length_b [8.9734]
_cell_length_c [10.3541]
_cell_angle_alpha [90.7079]
_cell_angle_beta [91.3334]
_cell_angle_gamma [90.6527]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCu2AsS3]
_chemical_formula_sum '[K4 Cu8 As4 S12]'
_cell_volume [588.6755]
_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 2 0.2056 0.9331 0.8685 1
K K1 2 0.2979 0.0698 0.3708 1
Cu Cu2 2 0.0149 0.2517 0.6443 1
Cu Cu3 2 0.0672 0.3569 0.9612 1
Cu Cu4 2 0.4279 0.6529 0.4553 1
Cu Cu5 2 0.4991 0.4026 0.1651 1
As As6 2 0.0180 0.5482 0.6448 1
As As7 2 0.4679 0.6849 0.1531 1
S S8 2 0.1389 0.5821 0.8565 1
S S9 2 0.1457 0.8054 0.1653 1
S S10 2 0.1505 0.7708 0.5559 1
S S11 2 0.3463 0.4198 0.3606 1
S S12 2 0.3635 0.2247 0.0262 1
S S13 2 0.3649 0.1959 0.6711 1
] | 1.169 | 0.0 | 0.344 | 0.0 |
MP | Li3Ta5Cu2O15 | data_[Li18Ta30Cu12O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.2249]
_cell_length_b [5.2249]
_cell_length_c [70.2907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li3Ta5Cu2O15]
_chemical_formula_sum '[Li18 Ta30 Cu12 O90]'
_cell_volume [1661.8194]
_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
[
Li Li0 3 0.0000 0.0000 0.0584 1
Li Li1 3 0.0000 0.0000 0.1568 1
Li Li2 3 0.0000 0.0000 0.2582 1
Li Li3 3 0.0000 0.0000 0.4579 1
Li Li4 3 0.0000 0.0000 0.6582 1
Li Li5 3 0.0000 0.0000 0.8573 1
Ta Ta6 3 0.0000 0.0000 0.0010 1
Ta Ta7 3 0.0000 0.0000 0.1022 1
Ta Ta8 3 0.0000 0.0000 0.2007 1
Ta Ta9 3 0.0000 0.0000 0.3018 1
Ta Ta10 3 0.0000 0.0000 0.4012 1
Ta Ta11 3 0.0000 0.0000 0.5010 1
Ta Ta12 3 0.0000 0.0000 0.6008 1
Ta Ta13 3 0.0000 0.0000 0.7020 1
Ta Ta14 3 0.0000 0.0000 0.8013 1
Ta Ta15 3 0.0000 0.0000 0.9016 1
Cu Cu16 3 0.0000 0.0000 0.3521 1
Cu Cu17 3 0.0000 0.0000 0.5518 1
Cu Cu18 3 0.0000 0.0000 0.7523 1
Cu Cu19 3 0.0000 0.0000 0.9521 1
O O20 9 0.0012 0.6227 0.4499 1
O O21 9 0.0018 0.6242 0.0497 1
O O22 9 0.0020 0.6241 0.2494 1
O O23 9 0.0021 0.6243 0.6496 1
O O24 9 0.0079 0.3877 0.1490 1
O O25 9 0.0087 0.3908 0.7492 1
O O26 9 0.0090 0.6229 0.8486 1
O O27 9 0.0091 0.3912 0.9489 1
O O28 9 0.0091 0.3911 0.3491 1
O O29 9 0.0098 0.3910 0.5487 1
] | 1.271 | 0.049 | 0.3603 | 0.0535 |
MP | V4CoNiO12 | data_[V8Co2Ni2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.0912]
_cell_length_b [9.1112]
_cell_length_c [5.8740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8471]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [V4CoNiO12]
_chemical_formula_sum '[V8 Co2 Ni2 O24]'
_cell_volume [504.7171]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2032 0.5911 0.9945 1
V V1 4 0.2032 0.4095 0.4957 1
Co Co2 2 0.0000 0.0833 0.5000 1
Ni Ni3 2 0.0000 0.9145 0.0000 1
O O4 4 0.1143 0.9222 0.3849 1
O O5 4 0.1149 0.0777 0.8900 1
O O6 4 0.1380 0.5109 0.6959 1
O O7 4 0.1394 0.4895 0.1969 1
O O8 4 0.1458 0.2356 0.4795 1
O O9 4 0.1460 0.7651 0.9761 1
] | 2.154 | 0.023 | 0.4717 | 0.0295 |
MP | Ba2SrUO6 | data_[Ba6Sr3U3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.3945]
_cell_length_b [6.3945]
_cell_length_c [15.2307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2SrUO6]
_chemical_formula_sum '[Ba6 Sr3 U3 O18]'
_cell_volume [539.3440]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2534 1
Sr Sr1 3 0.0000 0.0000 0.0000 1
U U2 3 -0.0000 0.0000 0.5000 1
O O3 18 0.0335 0.4409 0.2452 1
] | 2.26 | 0.009 | 0.4825 | 0.014 |
MP | Li4Cr3Fe2Sn3O16 | data_[Li4Cr3Fe2Sn3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0910]
_cell_length_b [6.0983]
_cell_length_c [9.6661]
_cell_angle_alpha [89.5418]
_cell_angle_beta [89.7918]
_cell_angle_gamma [60.1042]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Cr3Fe2Sn3O16]
_chemical_formula_sum '[Li4 Cr3 Fe2 Sn3 O16]'
_cell_volume [311.2618]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0100 0.0063 0.4993 1
Li Li1 1 0.0123 0.0143 0.0077 1
Li Li2 1 0.3323 0.3246 0.1112 1
Li Li3 1 0.6654 0.6659 0.6030 1
Cr Cr4 1 0.1696 0.1707 0.7844 1
Cr Cr5 1 0.3402 0.8282 0.2858 1
Cr Cr6 1 0.8296 0.3372 0.2874 1
Fe Fe7 1 0.3237 0.3363 0.5066 1
Fe Fe8 1 0.6595 0.6615 0.0119 1
Sn Sn9 1 0.1684 0.6616 0.7861 1
Sn Sn10 1 0.6609 0.1691 0.7859 1
Sn Sn11 1 0.8310 0.8281 0.2856 1
O O12 1 0.0022 0.0070 0.1910 1
O O13 1 0.0046 0.0057 0.6844 1
O O14 1 0.0368 0.4775 0.6577 1
O O15 1 0.1519 0.1760 0.3915 1
O O16 1 0.1646 0.6742 0.4037 1
O O17 1 0.3284 0.8369 0.9024 1
O O18 1 0.3287 0.3288 0.9016 1
O O19 1 0.4760 0.0387 0.6563 1
O O20 1 0.4816 0.4832 0.6541 1
O O21 1 0.5158 0.9559 0.1568 1
O O22 1 0.5305 0.5091 0.1695 1
O O23 1 0.6643 0.6578 0.3964 1
O O24 1 0.6758 0.1751 0.3994 1
O O25 1 0.8368 0.3294 0.9019 1
O O26 1 0.8390 0.8379 0.9086 1
O O27 1 0.9599 0.5033 0.1619 1
] | 0.738 | 0.051 | 0.2627 | 0.0552 |
MP | Ce2Y2O7 | data_[Ce8Y8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.3840]
_cell_length_b [9.3921]
_cell_length_c [9.4169]
_cell_angle_alpha [109.4855]
_cell_angle_beta [109.3265]
_cell_angle_gamma [109.3380]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce2Y2O7]
_chemical_formula_sum '[Ce8 Y8 O28]'
_cell_volume [640.9804]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0010 0.0048 0.5059 1
Ce Ce1 1 0.2264 0.2518 0.9933 1
Ce Ce2 1 0.2503 0.9927 0.2435 1
Ce Ce3 1 0.2627 0.7554 0.5110 1
Ce Ce4 1 0.7293 0.2289 0.4757 1
Ce Ce5 1 0.7654 0.7417 0.0141 1
Ce Ce6 1 0.7673 0.5194 0.2780 1
Ce Ce7 1 0.9989 0.2518 0.2518 1
Y Y8 1 0.0005 0.5040 0.0222 1
Y Y9 1 0.0324 0.7772 0.7591 1
Y Y10 1 0.2582 0.4814 0.7338 1
Y Y11 1 0.4816 0.4801 0.4765 1
Y Y12 1 0.4972 0.7445 0.2725 1
Y Y13 1 0.4990 0.9918 0.9912 1
Y Y14 1 0.5068 0.2567 0.7293 1
Y Y15 1 0.7448 0.0272 0.7495 1
O O16 1 0.0005 0.9967 0.2538 1
O O17 1 0.0045 0.5089 0.2690 1
O O18 1 0.0139 0.7669 0.5092 1
O O19 1 0.2326 0.2373 0.2371 1
O O20 1 0.2424 0.5134 0.9824 1
O O21 1 0.2437 0.4872 0.4866 1
O O22 1 0.2498 0.0015 0.4918 1
O O23 1 0.2510 0.7504 0.2641 1
O O24 1 0.2571 0.7313 0.7685 1
O O25 1 0.2652 0.2443 0.7619 1
O O26 1 0.2782 0.0358 0.9962 1
O O27 1 0.4902 0.2361 0.4758 1
O O28 1 0.4922 0.9682 0.2232 1
O O29 1 0.4954 0.4762 0.2321 1
O O30 1 0.5043 0.0314 0.7686 1
O O31 1 0.5178 0.7516 0.5236 1
O O32 1 0.5232 0.5293 0.7590 1
O O33 1 0.7249 0.9464 0.9759 1
O O34 1 0.7288 0.2501 0.2292 1
O O35 1 0.7344 0.4829 0.0135 1
O O36 1 0.7391 0.7536 0.2443 1
O O37 1 0.7473 0.0039 0.4990 1
O O38 1 0.7731 0.2833 0.7428 1
O O39 1 0.7754 0.5213 0.5359 1
O O40 1 0.9790 0.9914 0.7542 1
O O41 1 0.9886 0.2549 0.0082 1
O O42 1 0.9922 0.7378 0.9747 1
O O43 1 0.9969 0.2624 0.5118 1
] | 1.744 | 0.04 | 0.4253 | 0.0456 |
MP | Cs3As2Cl9 | data_[Cs3As2Cl9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.6065]
_cell_length_b [7.6065]
_cell_length_c [9.2190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3As2Cl9]
_chemical_formula_sum '[Cs3 As2 Cl9]'
_cell_volume [461.9377]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.3333 0.6667 0.3198 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
As As2 2 0.3333 0.6667 0.8197 1
Cl Cl3 6 0.1840 0.3681 0.6790 1
Cl Cl4 3 0.0000 0.5000 0.0000 1
] | 2.641 | 0.0 | 0.5183 | 0.0 |
MP | Na4FeO3 | data_[Na16Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.0105]
_cell_length_b [5.8366]
_cell_length_c [8.3526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na4FeO3]
_chemical_formula_sum '[Na16 Fe4 O12]'
_cell_volume [489.6413]
_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 0.1124 0.1591 0.9662 1
Na Na1 4 0.1931 0.2947 0.6500 1
Na Na2 4 0.2936 0.1587 0.3705 1
Na Na3 4 0.3896 0.3345 0.0519 1
Fe Fe4 4 0.0201 0.3519 0.2549 1
O O5 4 0.0636 0.0564 0.2069 1
O O6 4 0.1834 0.4989 0.8897 1
O O7 4 0.3523 0.0110 0.6589 1
] | 1.188 | 0.015 | 0.3471 | 0.021 |
MP | Cs3P11(H3N)3 | data_[Cs12P44H36N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5878]
_cell_length_b [15.8667]
_cell_length_c [17.8625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3P11(H3N)3]
_chemical_formula_sum '[Cs12 P44 H36 N12]'
_cell_volume [2327.1078]
_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 0.0340 0.1394 0.4344 1
Cs Cs1 4 0.3012 0.6037 0.5481 1
Cs Cs2 4 0.4814 0.2101 0.1423 1
P P3 4 0.0424 0.7276 0.7506 1
P P4 4 0.0467 0.5838 0.8780 1
P P5 4 0.0634 0.1124 0.9279 1
P P6 4 0.0723 0.5113 0.7761 1
P P7 4 0.1282 0.6168 0.7096 1
P P8 4 0.1596 0.7057 0.8901 1
P P9 4 0.1907 0.5182 0.3250 1
P P10 4 0.2166 0.1179 0.6972 1
P P11 4 0.2244 0.1981 0.8049 1
P P12 4 0.2642 0.0992 0.9052 1
P P13 4 0.3238 0.5028 0.2576 1
H H14 4 0.1195 0.1766 0.1413 1
H H15 4 0.1509 0.0835 0.1134 1
H H16 4 0.2197 0.1056 0.2163 1
H H17 4 0.3080 0.6663 0.0503 1
H H18 4 0.3166 0.6924 0.1419 1
H H19 4 0.3691 0.0520 0.4812 1
H H20 4 0.4396 0.0677 0.5855 1
H H21 4 0.4540 0.6300 0.1449 1
H H22 4 0.4875 0.6225 0.9646 1
N N23 4 0.2053 0.1300 0.1595 1
N N24 4 0.3862 0.6824 0.1145 1
N N25 4 0.4072 0.0980 0.5280 1
] | 1.962 | 0.011 | 0.4509 | 0.0164 |
MP | Ti2P2H4O11 | data_[Ti4P4H8O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1779]
_cell_length_b [8.9261]
_cell_length_c [9.8017]
_cell_angle_alpha [73.5855]
_cell_angle_beta [85.7633]
_cell_angle_gamma [85.7406]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti2P2H4O11]
_chemical_formula_sum '[Ti4 P4 H8 O22]'
_cell_volume [432.6928]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0456 0.8825 0.7959 1
Ti Ti1 2 0.2611 0.2708 0.6641 1
P P2 2 0.2195 0.6697 0.5687 1
P P3 2 0.2561 0.8195 0.1173 1
H H4 2 0.1771 0.3246 0.9752 1
H H5 2 0.2346 0.1413 0.4254 1
H H6 2 0.3927 0.2921 0.0810 1
H H7 2 0.3966 0.0135 0.3566 1
O O8 2 0.0453 0.7180 0.2112 1
O O9 2 0.0492 0.2987 0.4961 1
O O10 2 0.2028 0.9921 0.1175 1
O O11 2 0.2043 0.3135 0.0755 1
O O12 2 0.2053 0.7363 0.6993 1
O O13 2 0.2290 0.0462 0.7060 1
O O14 2 0.2378 0.0821 0.3544 1
O O15 2 0.2533 0.8045 0.9632 1
O O16 2 0.2912 0.4938 0.6186 1
O O17 2 0.4291 0.7544 0.4594 1
O O18 2 0.4741 0.2398 0.8283 1
] | 2.761 | 0.005 | 0.5286 | 0.0088 |
MP | CaAs2F12 | data_[Ca1As2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [5.3761]
_cell_length_b [5.3761]
_cell_length_c [7.7859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [CaAs2F12]
_chemical_formula_sum '[Ca1 As2 F12]'
_cell_volume [225.0285]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
As As1 2 0.0000 0.5000 0.2582 1
F F2 8 0.2271 0.2613 0.2405 1
F F3 2 0.0000 0.5000 0.0228 1
F F4 2 0.0000 0.5000 0.4794 1
] | 4.821 | 0.0 | 0.664 | 0.0 |
MP | C2S9N2 | data_[C4S18N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.0359]
_cell_length_b [6.1465]
_cell_length_c [13.1520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [C2S9N2]
_chemical_formula_sum '[C4 S18 N4]'
_cell_volume [712.0646]
_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
[
C C0 2 0.3025 0.9345 0.4782 1
C C1 2 0.4523 0.8293 0.7519 1
S S2 2 0.0115 0.6667 0.7499 1
S S3 2 0.0381 0.2149 0.4075 1
S S4 2 0.0565 0.3380 0.7792 1
S S5 2 0.1463 0.6938 0.2117 1
S S6 2 0.1713 0.7020 0.0596 1
S S7 2 0.2655 0.0022 0.0377 1
S S8 2 0.2755 0.2041 0.4608 1
S S9 2 0.4545 0.5550 0.7496 1
S S10 2 0.4952 0.9833 0.0901 1
N N11 2 0.3269 0.7475 0.4907 1
N N12 2 0.4504 0.0203 0.7490 1
] | 2.568 | 0.14 | 0.5118 | 0.1198 |
MP | V(PO3)3 | data_[V4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.5557]
_cell_length_b [8.5984]
_cell_length_c [8.7154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [V(PO3)3]
_chemical_formula_sum '[V4 P12 O36]'
_cell_volume [641.1503]
_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 0.1295 0.1440 0.1558 1
P P1 4 0.0334 0.6774 0.6867 1
P P2 4 0.1862 0.5156 0.1895 1
P P3 4 0.2018 0.1908 0.5543 1
O O4 4 0.0452 0.2197 0.6518 1
O O5 4 0.0902 0.1265 0.9234 1
O O6 4 0.1038 0.3757 0.1248 1
O O7 4 0.1048 0.5992 0.3188 1
O O8 4 0.1381 0.8093 0.6412 1
O O9 4 0.1399 0.5306 0.7415 1
O O10 4 0.1535 0.1582 0.3927 1
O O11 4 0.1908 0.9183 0.1371 1
O O12 4 0.2214 0.6373 0.0538 1
] | 2.253 | 0.015 | 0.4818 | 0.021 |
MP | Cs2LiCr(CN)6 | data_[Cs4Li2Cr2C12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [7.6516]
_cell_length_b [7.6766]
_cell_length_c [13.2871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2LiCr(CN)6]
_chemical_formula_sum '[Cs4 Li2 Cr2 C12 N12]'
_cell_volume [638.8985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2491 0.5072 0.2496 1
Li Li1 2 0.5000 0.0000 0.5000 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
C C3 4 0.1661 0.7073 0.4998 1
C C4 4 0.1881 0.5004 0.6873 1
C C5 4 0.2066 0.1661 0.9988 1
N N6 4 0.2620 0.6728 0.0001 1
N N7 4 0.2971 0.5022 0.7954 1
N N8 4 0.3252 0.2377 0.4979 1
] | 1.805 | 0.161 | 0.4327 | 0.133 |
MP | Li3Mn(BO3)2 | data_[Li12Mn4B8O24]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2601]
_cell_length_b [8.9982]
_cell_length_c [10.7598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.4313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Mn(BO3)2]
_chemical_formula_sum '[Li12 Mn4 B8 O24]'
_cell_volume [452.0181]
_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 0.0692 0.0092 0.8932 1
Li Li1 4 0.4508 0.6561 0.6231 1
Li Li2 4 0.4936 0.0209 0.3398 1
Mn Mn3 4 0.0208 0.6836 0.8758 1
B B4 4 0.0367 0.1623 0.3698 1
B B5 4 0.4515 0.1772 0.1209 1
O O6 4 0.1194 0.2063 0.8261 1
O O7 4 0.1483 0.0298 0.3600 1
O O8 4 0.1662 0.6752 0.0791 1
O O9 4 0.3016 0.0518 0.1186 1
O O10 4 0.3179 0.6668 0.4084 1
O O11 4 0.3788 0.1832 0.6528 1
] | 1.353 | 0.025 | 0.3727 | 0.0315 |
MP | Li2SiN2 | data_[Li64Si32N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.9550]
_cell_length_b [9.9670]
_cell_length_c [15.0844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li2SiN2]
_chemical_formula_sum '[Li64 Si32 N64]'
_cell_volume [1496.6992]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0424 0.1192 0.6264 1
Li Li1 8 0.1008 0.1522 0.1225 1
Li Li2 8 0.1031 0.0612 0.9787 1
Li Li3 8 0.1360 0.5779 0.0374 1
Li Li4 8 0.1381 0.7043 0.3787 1
Li Li5 8 0.1716 0.1621 0.2722 1
Li Li6 8 0.1913 0.6059 0.7158 1
Li Li7 8 0.2083 0.5277 0.8755 1
Si Si8 8 0.0664 0.1048 0.8134 1
Si Si9 8 0.0862 0.6440 0.1996 1
Si Si10 8 0.1088 0.1807 0.4427 1
Si Si11 8 0.1416 0.6672 0.5566 1
N N12 8 0.0066 0.7252 0.7619 1
N N13 8 0.0164 0.7499 0.9872 1
N N14 8 0.0314 0.0664 0.3699 1
N N15 8 0.0570 0.5409 0.6151 1
N N16 8 0.1623 0.5250 0.2675 1
N N17 8 0.1842 0.1934 0.8781 1
N N18 8 0.2107 0.7186 0.1325 1
N N19 8 0.2367 0.0886 0.4924 1
] | 4.034 | 0.0 | 0.6198 | 0.0 |
MP | BH11C4BrNF4 | data_[B2H22C8Br2N2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0839]
_cell_length_b [7.9085]
_cell_length_c [9.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BH11C4BrNF4]
_chemical_formula_sum '[B2 H22 C8 Br2 N2 F8]'
_cell_volume [449.1691]
_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
[
B B0 2 0.0573 0.2500 0.7642 1
H H1 4 0.1831 0.6360 0.8155 1
H H2 4 0.2522 0.0891 0.2462 1
H H3 4 0.2618 0.6354 0.5884 1
H H4 4 0.3052 0.1026 0.0705 1
H H5 4 0.4922 0.5172 0.2095 1
H H6 2 0.3593 0.7500 0.9631 1
C C7 4 0.3825 0.0941 0.1855 1
C C8 2 0.2849 0.7500 0.8476 1
C C9 2 0.3645 0.7500 0.6135 1
Br Br10 2 0.4198 0.2500 0.5053 1
N N11 2 0.4755 0.7500 0.7721 1
F F12 4 0.0173 0.1031 0.6768 1
F F13 2 0.0825 0.7500 0.1382 1
F F14 2 0.2899 0.2500 0.8428 1
] | 5.166 | 0.111 | 0.6813 | 0.1005 |
MP | Re6Te7Se8 | data_[Re24Te28Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [12.8593]
_cell_length_b [14.3838]
_cell_length_c [12.9063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Re6Te7Se8]
_chemical_formula_sum '[Re24 Te28 Se32]'
_cell_volume [2387.2255]
_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
[
Re Re0 8 0.0079 0.5504 0.1343 1
Re Re1 8 0.0599 0.1109 0.5478 1
Re Re2 8 0.1327 0.5478 0.9703 1
Te Te3 8 0.0444 0.6328 0.3243 1
Te Te4 8 0.1441 0.2227 0.1147 1
Te Te5 8 0.1755 0.1250 0.9228 1
Te Te6 4 0.0000 0.0000 0.0000 1
Se Se7 8 0.0608 0.6020 0.7958 1
Se Se8 8 0.0767 0.7001 0.0534 1
Se Se9 8 0.1776 0.1080 0.3888 1
Se Se10 8 0.1934 0.0132 0.6458 1
] | 0.951 | 0.0 | 0.3058 | 0.0 |
MP | CdI2 | data_[Cd8I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3328]
_cell_length_b [4.3328]
_cell_length_c [59.2880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CdI2]
_chemical_formula_sum '[Cd8 I16]'
_cell_volume [963.9193]
_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
[
Cd Cd0 2 0.0000 0.0000 0.2500 1
Cd Cd1 2 0.3333 0.6667 0.1250 1
Cd Cd2 2 0.3333 0.6667 0.3750 1
Cd Cd3 1 0.0000 0.0000 0.0000 1
Cd Cd4 1 0.0000 0.0000 0.5000 1
I I5 2 0.0000 0.0000 0.1542 1
I I6 2 0.0000 0.0000 0.4041 1
I I7 2 0.3333 0.6667 0.5291 1
I I8 2 0.3333 0.6667 0.7791 1
I I9 2 0.3333 0.6667 0.9041 1
I I10 2 0.3333 0.6667 0.0291 1
I I11 2 0.3333 0.6667 0.2791 1
I I12 2 0.3333 0.6667 0.6541 1
] | 2.348 | 0.0 | 0.4912 | 0.0 |
MP | ZnS | data_[Zn36S36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8587]
_cell_length_b [3.8587]
_cell_length_c [113.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn36 S36]'
_cell_volume [1460.6857]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1111 1
Zn Zn1 3 0.0000 0.0000 0.1944 1
Zn Zn2 3 0.0000 0.0000 0.2778 1
Zn Zn3 3 0.0000 0.0000 0.3889 1
Zn Zn4 3 0.0000 0.0000 0.4722 1
Zn Zn5 3 0.0000 0.0000 0.5555 1
Zn Zn6 3 0.0000 0.0000 0.6389 1
Zn Zn7 3 0.0000 0.0000 0.6944 1
Zn Zn8 3 0.0000 0.0000 0.7500 1
Zn Zn9 3 0.0000 0.0000 0.8333 1
Zn Zn10 3 0.0000 0.0000 0.9167 1
Zn Zn11 3 0.0000 0.0000 1.0000 1
S S12 3 0.0000 0.0000 0.0903 1
S S13 3 0.0000 0.0000 0.1736 1
S S14 3 0.0000 0.0000 0.2570 1
S S15 3 0.0000 0.0000 0.3680 1
S S16 3 0.0000 0.0000 0.4514 1
S S17 3 0.0000 0.0000 0.5347 1
S S18 3 0.0000 0.0000 0.6181 1
S S19 3 0.0000 0.0000 0.6736 1
S S20 3 0.0000 0.0000 0.7292 1
S S21 3 0.0000 0.0000 0.8125 1
S S22 3 0.0000 0.0000 0.8958 1
S S23 3 0.0000 0.0000 0.9792 1
] | 2.019 | 0.011 | 0.4572 | 0.0164 |
MP | RbYSeCl2O3 | data_[Rb2Y2Se2Cl4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
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 [P-1]
_cell_length_a [6.6757]
_cell_length_b [7.0978]
_cell_length_c [8.9589]
_cell_angle_alpha [81.3953]
_cell_angle_beta [74.7112]
_cell_angle_gamma [88.9263]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbYSeCl2O3]
_chemical_formula_sum '[Rb2 Y2 Se2 Cl4 O6]'
_cell_volume [404.7686]
_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 0.2652 0.2838 0.6148 1
Y Y1 2 0.3589 0.7471 0.0188 1
Se Se2 2 0.1331 0.2395 0.0875 1
Cl Cl3 2 0.2568 0.6756 0.3320 1
Cl Cl4 2 0.3910 0.8070 0.7130 1
O O5 2 0.0028 0.7417 0.0507 1
O O6 2 0.3171 0.0703 0.0273 1
O O7 2 0.3193 0.4227 0.0158 1
] | 4.313 | 0.0 | 0.6363 | 0.0 |
MP | KNaSi2O5 | data_[K4Na4Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
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 [4.9133]
_cell_length_b [13.7619]
_cell_length_c [7.5840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KNaSi2O5]
_chemical_formula_sum '[K4 Na4 Si8 O20]'
_cell_volume [512.6823]
_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 0.1994 0.7006 0.7880 1
Na Na1 4 0.2766 0.0940 0.4718 1
Si Si2 4 0.1980 0.5486 0.2842 1
Si Si3 4 0.2957 0.1303 0.0147 1
O O4 4 0.1253 0.0701 0.1673 1
O O5 4 0.2189 0.2411 0.9915 1
O O6 4 0.2511 0.5730 0.0828 1
O O7 4 0.2518 0.0693 0.8243 1
O O8 4 0.3775 0.6147 0.4287 1
] | 4.452 | 0.004 | 0.6442 | 0.0073 |
MP | LaBiPd | data_[La4Bi4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.9575]
_cell_length_b [6.9575]
_cell_length_c [6.9575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaBiPd]
_chemical_formula_sum '[La4 Bi4 Pd4]'
_cell_volume [336.7840]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.5000 1
Bi Bi1 4 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
] | 0.122 | 0.0 | 0.0749 | 0.0 |
MP | Te(WO4)3 | data_[Te1W3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2528]
_cell_length_b [5.3840]
_cell_length_c [7.5196]
_cell_angle_alpha [91.8828]
_cell_angle_beta [89.9929]
_cell_angle_gamma [90.0168]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Te(WO4)3]
_chemical_formula_sum '[Te1 W3 O12]'
_cell_volume [212.5482]
_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
[
Te Te0 1 0.5004 0.5025 0.4995 1
W W1 1 0.5018 0.5203 0.9997 1
W W2 1 0.9979 0.0023 0.4886 1
W W3 1 0.9999 0.0204 0.9885 1
O O4 1 0.0820 0.0066 0.7452 1
O O5 1 0.2089 0.7104 0.4515 1
O O6 1 0.2091 0.2999 0.0380 1
O O7 1 0.2907 0.7999 0.0383 1
O O8 1 0.2929 0.2119 0.4512 1
O O9 1 0.4084 0.5052 0.7482 1
O O10 1 0.5909 0.5042 0.2493 1
O O11 1 0.7071 0.7951 0.5436 1
O O12 1 0.7079 0.2168 0.9567 1
O O13 1 0.7919 0.2947 0.5443 1
O O14 1 0.7926 0.7160 0.9570 1
O O15 1 0.9176 0.0035 0.2455 1
] | 1.617 | 0.021 | 0.4093 | 0.0275 |
MP | LiVPO5 | data_[Li4V4P4O20]
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 [Pna2_1]
_cell_length_a [9.1977]
_cell_length_b [6.3305]
_cell_length_c [6.3299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiVPO5]
_chemical_formula_sum '[Li4 V4 P4 O20]'
_cell_volume [368.5622]
_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 0.2421 0.9869 0.9842 1
V V1 4 0.0387 0.2467 0.2485 1
P P2 4 0.0000 0.2514 0.7475 1
O O3 4 0.0983 0.5500 0.2601 1
O O4 4 0.0989 0.2355 0.9455 1
O O5 4 0.1007 0.2620 0.5509 1
O O6 4 0.1012 0.9446 0.2337 1
O O7 4 0.1378 0.7596 0.7556 1
] | 2.534 | 0.032 | 0.5087 | 0.0383 |
MP | PAuO4 | data_[P4Au4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0248]
_cell_length_b [5.7345]
_cell_length_c [7.9194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PAuO4]
_chemical_formula_sum '[P4 Au4 O16]'
_cell_volume [361.7768]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0000 0.0742 0.2500 1
Au Au1 4 0.2500 0.2500 0.0000 1
O O2 8 0.0274 0.2293 0.0939 1
O O3 8 0.1640 0.0710 0.7884 1
] | 1.706 | 0.0 | 0.4206 | 0.0 |
MP | Zn4FeCu10(GeS4)5 | data_[Zn8Fe2Cu20Ge10S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
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 [C2]
_cell_length_a [11.9160]
_cell_length_b [5.3270]
_cell_length_c [23.8645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Zn4FeCu10(GeS4)5]
_chemical_formula_sum '[Zn8 Fe2 Cu20 Ge10 S40]'
_cell_volume [1514.8425]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1000 0.5000 0.6000 1
Zn Zn1 4 0.2000 1.0000 0.2001 1
Fe Fe2 2 0.0000 0.0009 0.0000 1
Cu Cu3 4 0.0000 0.5001 0.7501 1
Cu Cu4 4 0.0997 0.0006 0.8502 1
Cu Cu5 4 0.1000 1.0000 0.3500 1
Cu Cu6 4 0.1996 0.4989 0.9503 1
Cu Cu7 4 0.2000 0.5000 0.4499 1
Ge Ge8 4 0.0998 0.5007 0.0998 1
Ge Ge9 4 0.2000 0.0002 0.7000 1
Ge Ge10 2 0.0000 0.0004 0.5000 1
S S11 4 0.0466 0.7435 0.1744 1
S S12 4 0.0494 0.7571 0.6770 1
S S13 4 0.0500 0.2509 0.9247 1
S S14 4 0.0537 0.2426 0.4258 1
S S15 4 0.1462 0.2427 0.7743 1
S S16 4 0.1494 0.2573 0.2770 1
S S17 4 0.1505 0.7493 0.0251 1
S S18 4 0.1506 0.7572 0.5230 1
S S19 4 0.2463 0.7427 0.3742 1
S S20 4 0.2491 0.7556 0.8769 1
] | 0.198 | 0.007 | 0.1074 | 0.0115 |
MP | FePH5CO4 | data_[Fe2P2H10C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.8255]
_cell_length_b [8.9966]
_cell_length_c [4.8560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [FePH5CO4]
_chemical_formula_sum '[Fe2 P2 H10 C2 O8]'
_cell_volume [254.5032]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.5263 0.2225 1
P P1 2 0.0000 0.3114 0.6617 1
H H2 4 0.1330 0.7014 0.6440 1
H H3 4 0.1519 0.0631 0.6697 1
H H4 2 0.0000 0.1006 0.3583 1
C C5 2 0.0000 0.1157 0.5822 1
O O6 4 0.2083 0.3871 0.5168 1
O O7 2 0.0000 0.3312 0.9697 1
O O8 2 0.0000 0.7119 0.5243 1
] | 3.042 | 0.03 | 0.5515 | 0.0364 |
MP | Y2S3 | data_[Y12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.2341]
_cell_length_b [4.0442]
_cell_length_c [17.6718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y2S3]
_chemical_formula_sum '[Y12 S18]'
_cell_volume [723.0727]
_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
[
Y Y0 2 0.1245 0.7500 0.4301 1
Y Y1 2 0.1708 0.2500 0.2189 1
Y Y2 2 0.1873 0.7500 0.7205 1
Y Y3 2 0.1892 0.7500 0.0207 1
Y Y4 2 0.4504 0.2500 0.8849 1
Y Y5 2 0.4864 0.7500 0.3988 1
S S6 2 0.0075 0.7500 0.2681 1
S S7 2 0.0493 0.2500 0.0757 1
S S8 2 0.0514 0.7500 0.5752 1
S S9 2 0.2682 0.7500 0.8732 1
S S10 2 0.2895 0.2500 0.3698 1
S S11 2 0.3205 0.7500 0.1834 1
S S12 2 0.3617 0.2500 0.7184 1
S S13 2 0.3677 0.7500 0.5319 1
S S14 2 0.3850 0.2500 0.0334 1
] | 1.599 | 0.0 | 0.4069 | 0.0 |
MP | KPr5(CCl5)2 | data_[K2Pr10C4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [8.6158]
_cell_length_b [8.6158]
_cell_length_c [15.2112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [KPr5(CCl5)2]
_chemical_formula_sum '[K2 Pr10 C4 Cl20]'
_cell_volume [977.8712]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0491 1
Pr Pr1 6 0.0351 0.4177 0.7488 1
Pr Pr2 2 0.3333 0.6667 0.5494 1
Pr Pr3 2 0.3333 0.6667 0.9499 1
C C4 2 0.3333 0.6667 0.7026 1
C C5 2 0.3333 0.6667 0.7976 1
Cl Cl6 6 0.0055 0.6529 0.0632 1
Cl Cl7 6 0.0087 0.2521 0.2492 1
Cl Cl8 6 0.0153 0.6567 0.4332 1
Cl Cl9 2 0.3333 0.6667 0.2052 1
] | 2.127 | 0.0 | 0.4688 | 0.0 |
MP | BaSr11Al4(O4F)4 | data_[Ba1Sr11Al4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P422]
_cell_length_a [6.8785]
_cell_length_b [6.8785]
_cell_length_c [11.2926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [89]
_chemical_formula_structural [BaSr11Al4(O4F)4]
_chemical_formula_sum '[Ba1 Sr11 Al4 O16 F4]'
_cell_volume [534.3008]
_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 0.5000 0.5000 0.0000 1
Sr Sr1 8 0.1680 0.3305 0.7492 1
Sr Sr2 1 0.0000 0.0000 0.0000 1
Sr Sr3 1 0.0000 0.0000 0.5000 1
Sr Sr4 1 0.5000 0.5000 0.5000 1
Al Al5 2 0.0000 0.5000 0.0000 1
Al Al6 2 0.0000 0.5000 0.5000 1
O O7 8 0.1373 0.3557 0.1029 1
O O8 8 0.1416 0.3579 0.3983 1
F F9 2 0.0000 0.0000 0.2506 1
F F10 2 0.5000 0.5000 0.2544 1
] | 4.063 | 0.008 | 0.6216 | 0.0128 |
MP | KAlO2 | data_[K4Al4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.5827]
_cell_length_b [5.5827]
_cell_length_c [7.7777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [KAlO2]
_chemical_formula_sum '[K4 Al4 O8]'
_cell_volume [242.4014]
_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 0.2247 0.7753 0.7500 1
Al Al1 4 0.2125 0.7875 0.2500 1
O O2 8 0.0861 0.2439 0.8267 1
] | 4.562 | 0.007 | 0.6503 | 0.0115 |
MP | TeAs(SeF3)2 | data_[Te8As8Se16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.1312]
_cell_length_b [13.6445]
_cell_length_c [16.1616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [TeAs(SeF3)2]
_chemical_formula_sum '[Te8 As8 Se16 F48]'
_cell_volume [2013.5871]
_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
[
Te Te0 4 0.0046 0.7181 0.8900 1
Te Te1 4 0.1851 0.8223 0.7741 1
As As2 4 0.2225 0.7718 0.2910 1
As As3 4 0.2351 0.9613 0.0049 1
Se Se4 4 0.1352 0.4164 0.3173 1
Se Se5 4 0.1387 0.5467 0.8748 1
Se Se6 4 0.1782 0.2443 0.1038 1
Se Se7 4 0.2172 0.6397 0.7030 1
F F8 4 0.0653 0.7119 0.3351 1
F F9 4 0.0905 0.7677 0.9933 1
F F10 4 0.0913 0.0483 0.0085 1
F F11 4 0.1193 0.1672 0.7438 1
F F12 4 0.1202 0.8815 0.2818 1
F F13 4 0.1217 0.9571 0.4792 1
F F14 4 0.1434 0.9351 0.8568 1
F F15 4 0.1436 0.7505 0.5565 1
F F16 4 0.1655 0.7373 0.1904 1
F F17 4 0.1767 0.3383 0.7983 1
F F18 4 0.2134 0.1923 0.8881 1
F F19 4 0.2306 0.0285 0.6145 1
] | 1.462 | 0.147 | 0.3884 | 0.1243 |
MP | Cs2NaCrF6 | data_[Cs12Na6Cr6F36]
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
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.3592]
_cell_length_b [6.3592]
_cell_length_c [30.9764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2NaCrF6]
_chemical_formula_sum '[Cs12 Na6 Cr6 F36]'
_cell_volume [1084.8445]
_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
[
Cs Cs0 6 0.0000 0.0000 0.1280 1
Cs Cs1 6 0.0000 0.0000 0.2820 1
Na Na2 6 0.0000 0.0000 0.4032 1
Cr Cr3 3 -0.0000 -0.0000 0.5000 1
Cr Cr4 3 0.0000 0.0000 0.0000 1
F F5 18 0.0394 0.5197 0.7028 1
F F6 18 0.0494 0.5247 0.1286 1
] | 4.271 | 0.0 | 0.6339 | 0.0 |
MP | H(C3N2)4 | data_[H1C12N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1040]
_cell_length_b [5.1040]
_cell_length_c [5.1040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [H(C3N2)4]
_chemical_formula_sum '[H1 C12 N8]'
_cell_volume [132.9653]
_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
[
H H0 1 0.5000 0.5000 0.5000 1
C C1 12 0.1569 0.1569 0.5000 1
N N2 8 0.2577 0.2577 0.2577 1
] | 0.727 | 0.463 | 0.2603 | 0.2811 |
MP | Dy(PO3)3 | data_[Dy12P36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [11.4441]
_cell_length_b [20.2857]
_cell_length_c [10.2095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Dy(PO3)3]
_chemical_formula_sum '[Dy12 P36 O108]'
_cell_volume [2348.9583]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0001 0.1537 0.4815 1
Dy Dy1 4 0.4973 0.6772 0.0280 1
Dy Dy2 2 0.0000 0.0000 0.0000 1
Dy Dy3 2 0.5000 0.0000 0.0000 1
P P4 4 0.1327 0.7220 0.3246 1
P P5 4 0.1463 0.1173 0.8082 1
P P6 4 0.1813 0.0407 0.3179 1
P P7 4 0.2378 0.2267 0.9910 1
P P8 4 0.2457 0.6116 0.4770 1
P P9 4 0.2722 0.5513 0.0329 1
P P10 4 0.3219 0.7081 0.6983 1
P P11 4 0.3460 0.1253 0.1769 1
P P12 4 0.3603 0.0662 0.6912 1
O O13 4 0.0424 0.6849 0.2328 1
O O14 4 0.0554 0.1206 0.6885 1
O O15 4 0.0937 0.7407 0.9380 1
O O16 4 0.1078 0.0711 0.4130 1
O O17 4 0.1207 0.0131 0.1910 1
O O18 4 0.1232 0.5845 0.4714 1
O O19 4 0.1252 0.0676 0.9110 1
O O20 4 0.1592 0.1901 0.8699 1
O O21 4 0.1611 0.5898 0.0373 1
O O22 4 0.1639 0.2163 0.5234 1
O O23 4 0.1946 0.7283 0.7339 1
O O24 4 0.2421 0.6741 0.3790 1
O O25 4 0.2424 0.1726 0.1068 1
O O26 4 0.2670 0.5144 0.8923 1
O O27 4 0.2711 0.0071 0.6392 1
O O28 4 0.2761 0.1102 0.7683 1
O O29 4 0.2780 0.0941 0.2896 1
O O30 4 0.2859 0.6406 0.6228 1
O O31 4 0.3435 0.5674 0.4465 1
O O32 4 0.3608 0.2415 0.9623 1
O O33 4 0.3631 0.7432 0.1039 1
O O34 4 0.3790 0.0746 0.0814 1
O O35 4 0.3874 0.5871 0.0543 1
O O36 4 0.3926 0.1049 0.5762 1
O O37 4 0.4011 0.6923 0.8233 1
O O38 4 0.4414 0.1663 0.2521 1
O O39 4 0.4570 0.0409 0.7926 1
] | 5.618 | 0.004 | 0.7024 | 0.0073 |
MP | AsC3OF6 | data_[As4C12O4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.4885]
_cell_length_b [8.3645]
_cell_length_c [7.6568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AsC3OF6]
_chemical_formula_sum '[As4 C12 O4 F24]'
_cell_volume [703.7894]
_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
[
As As0 2 0.0022 0.5000 0.5015 1
As As1 2 0.0088 0.0000 0.0129 1
C C2 4 0.1207 0.4180 0.0826 1
C C3 4 0.2531 0.0936 0.7282 1
C C4 2 0.2101 0.0000 0.5764 1
C C5 2 0.3649 0.5000 0.4951 1
O O6 2 0.2891 0.0000 0.8851 1
O O7 2 0.3195 0.5000 0.3407 1
F F8 4 0.0397 0.1487 0.8633 1
F F9 4 0.1140 0.3505 0.5342 1
F F10 4 0.3869 0.1479 0.4661 1
F F11 4 0.4812 0.3467 0.1552 1
F F12 2 0.0135 0.5000 0.7406 1
F F13 2 0.1644 0.0000 0.1421 1
F F14 2 0.3523 0.5000 0.8883 1
F F15 2 0.4838 0.0000 0.2582 1
] | 0.629 | 1.082 | 0.2378 | 0.4751 |
MP | TmMnO3 | data_[Tm4Mn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8124]
_cell_length_b [7.4539]
_cell_length_c [5.2708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TmMnO3]
_chemical_formula_sum '[Tm4 Mn4 O12]'
_cell_volume [228.3572]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0837 0.2500 0.9799 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1730 0.5600 0.1976 1
O O3 4 0.0468 0.7500 0.6263 1
] | 2.008 | 0.041 | 0.456 | 0.0465 |
MP | MnO | data_[Mn4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.4945]
_cell_length_b [4.4945]
_cell_length_c [4.4945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MnO]
_chemical_formula_sum '[Mn4 O4]'
_cell_volume [90.7936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
] | 0.184 | 0.053 | 0.1018 | 0.0569 |
MP | Ho2SO2 | data_[Ho4S2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7773]
_cell_length_b [3.7773]
_cell_length_c [13.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ho2SO2]
_chemical_formula_sum '[Ho4 S2 O4]'
_cell_volume [164.5600]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.3333 0.6667 0.8924 1
S S1 2 0.0000 0.0000 0.2500 1
O O2 4 0.3333 0.6667 0.0647 1
] | 2.87 | 0.01 | 0.5378 | 0.0152 |
MP | NaP2H5O8 | data_[Na4P8H20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [8.6870]
_cell_length_b [7.8252]
_cell_length_c [10.5057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaP2H5O8]
_chemical_formula_sum '[Na4 P8 H20 O32]'
_cell_volume [714.1503]
_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 0.2211 0.5878 0.3378 1
P P1 4 0.0391 0.7401 0.0712 1
P P2 4 0.4142 0.0129 0.3076 1
H H3 4 0.0405 0.0964 0.5998 1
H H4 4 0.1679 0.2068 0.3104 1
H H5 4 0.1913 0.5364 0.6432 1
H H6 4 0.4401 0.6527 0.9789 1
H H7 4 0.4773 0.1632 0.8348 1
O O8 4 0.0034 0.7140 0.9255 1
O O9 4 0.1038 0.5828 0.1353 1
O O10 4 0.1109 0.1964 0.8580 1
O O11 4 0.1501 0.6033 0.5629 1
O O12 4 0.2602 0.0621 0.2460 1
O O13 4 0.3861 0.6523 0.8919 1
O O14 4 0.4666 0.0400 0.7994 1
O O15 4 0.4853 0.1569 0.3860 1
] | 5.807 | 0.0 | 0.7108 | 0.0 |
MP | Cs3In3(PO4)4 | data_[Cs12In12P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.7013]
_cell_length_b [10.2059]
_cell_length_c [10.1047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs3In3(PO4)4]
_chemical_formula_sum '[Cs12 In12 P16 O64]'
_cell_volume [1721.7793]
_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 0.1123 0.4439 0.6855 1
Cs Cs1 4 0.2500 0.2500 0.0000 1
In In2 8 0.1466 0.1814 0.3309 1
In In3 4 0.0000 0.0836 0.7500 1
P P4 8 0.0105 0.2156 0.0613 1
P P5 8 0.1994 0.0838 0.6449 1
O O6 8 0.0297 0.0834 0.3864 1
O O7 8 0.0365 0.2097 0.9156 1
O O8 8 0.0595 0.3168 0.4248 1
O O9 8 0.0853 0.2512 0.1464 1
O O10 8 0.1172 0.1355 0.6865 1
O O11 8 0.2073 0.0800 0.4918 1
O O12 8 0.2141 0.0557 0.2024 1
O O13 8 0.2338 0.3270 0.2941 1
] | 3.106 | 0.0 | 0.5565 | 0.0 |
MP | SmH3 | data_[Sm6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [6.5230]
_cell_length_b [6.5230]
_cell_length_c [6.8065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [SmH3]
_chemical_formula_sum '[Sm6 H18]'
_cell_volume [250.8127]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 6 0.0000 0.3370 0.2500 1
H H1 12 0.0269 0.3481 0.9065 1
H H2 4 0.3333 0.6667 0.6795 1
H H3 2 0.0000 0.0000 0.2500 1
] | 0.004 | 0.0 | 0.0051 | 0.0 |
MP | Sc2AlIn | data_[Sc4Al2In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.2412]
_cell_length_b [12.0605]
_cell_length_c [17.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sc2AlIn]
_chemical_formula_sum '[Sc4 Al2 In2]'
_cell_volume [2319.2681]
_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
[
Sc Sc0 4 0.2450 0.0000 0.0000 1
Al Al1 2 0.0000 0.0000 0.0000 1
In In2 2 0.0000 0.5000 0.5000 1
] | 0.163 | 2.648 | 0.093 | 0.7484 |
MP | Li7VAs4 | data_[Li28V4As16]
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
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3649]
_cell_length_b [6.0460]
_cell_length_c [11.9885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6758]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li7VAs4]
_chemical_formula_sum '[Li28 V4 As16]'
_cell_volume [865.6088]
_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 0.0004 0.2506 0.4930 1
Li Li1 8 0.2409 0.2346 0.1224 1
Li Li2 8 0.2497 0.2355 0.3763 1
Li Li3 4 0.0000 0.2452 0.2500 1
V V4 4 0.0000 0.2558 0.7500 1
As As5 8 0.1167 0.4789 0.9233 1
As As6 8 0.1170 0.0318 0.6936 1
] | 0.9 | 0.0 | 0.2961 | 0.0 |
MP | Sr9(CrN4)2 | data_[Sr18Cr4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.1874]
_cell_length_b [5.2421]
_cell_length_c [8.5100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr9(CrN4)2]
_chemical_formula_sum '[Sr18 Cr4 N16]'
_cell_volume [834.2286]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0400 0.0000 0.2410 1
Sr Sr1 4 0.0867 0.5000 0.9907 1
Sr Sr2 4 0.1744 0.5000 0.4482 1
Sr Sr3 4 0.1961 0.0000 0.8273 1
Sr Sr4 2 0.0000 0.5000 0.5000 1
Cr Cr5 4 0.1920 0.0000 0.1965 1
N N6 4 0.0364 0.5000 0.2439 1
N N7 4 0.1143 0.0000 0.0150 1
N N8 4 0.1840 0.0000 0.3904 1
N N9 4 0.2247 0.5000 0.8185 1
] | 0.381 | 0.057 | 0.1709 | 0.0602 |
MP | AgC4N3 | data_[Ag4C16N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [8.0008]
_cell_length_b [11.0650]
_cell_length_c [6.2411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [AgC4N3]
_chemical_formula_sum '[Ag4 C16 N12]'
_cell_volume [552.5087]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2500 0.1281 0.9798 1
C C1 8 0.0981 0.6486 0.1950 1
C C2 4 0.2500 0.5477 0.9098 1
C C3 4 0.2500 0.6173 0.0977 1
N N4 8 0.0297 0.1745 0.7751 1
N N5 4 0.2500 0.0117 0.2545 1
] | 3.463 | 0.351 | 0.5826 | 0.2329 |
MP | TlCuO2 | data_[Tl2Cu2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6751]
_cell_length_b [5.4856]
_cell_length_c [5.8599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.3254]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlCuO2]
_chemical_formula_sum '[Tl2 Cu2 O4]'
_cell_volume [160.5849]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.3047 0.2500 0.1407 1
Cu Cu1 2 0.0119 0.7500 0.5053 1
O O2 4 0.0000 0.5000 0.7131 1
] | 0.431 | 0.025 | 0.1858 | 0.0315 |
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