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 | Na2Mg3Zn2(Si2O5)6 | data_[Na8Mg12Zn8Si48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.8222]
_cell_length_b [10.2887]
_cell_length_c [14.4125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2Mg3Zn2(Si2O5)6]
_chemical_formula_sum '[Na8 Mg12 Zn8 Si48 O120]'
_cell_volume [2642.7797]
_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 0.1667 0.5001 0.2500 1
Na Na1 2 0.0000 0.0001 0.0000 1
Na Na2 2 0.0000 0.0001 0.5000 1
Mg Mg3 4 0.1665 0.4999 0.5038 1
Mg Mg4 4 0.1667 0.5000 0.9964 1
Mg Mg5 4 0.2498 0.7502 0.5000 1
Zn Zn6 4 0.2497 0.2498 1.0000 1
Zn Zn7 2 0.0000 0.5004 0.5000 1
Zn Zn8 2 0.0000 0.5005 0.0000 1
Si Si9 4 0.0564 0.2931 0.1393 1
Si Si10 4 0.0565 0.2929 0.3606 1
Si Si11 4 0.0568 0.7053 0.8601 1
Si Si12 4 0.0568 0.7055 0.6400 1
Si Si13 4 0.1183 0.7683 0.3606 1
Si Si14 4 0.1184 0.7689 0.1393 1
Si Si15 4 0.1189 0.2334 0.6400 1
Si Si16 4 0.1189 0.2326 0.8601 1
Si Si17 4 0.1747 0.9381 0.8607 1
Si Si18 4 0.1750 0.9386 0.6394 1
Si Si19 4 0.1758 0.0622 0.1399 1
Si Si20 4 0.1762 0.0617 0.3601 1
O O21 4 0.0288 0.7558 0.3840 1
O O22 4 0.0288 0.2447 0.6161 1
O O23 4 0.0289 0.7557 0.1159 1
O O24 4 0.0289 0.2449 0.8840 1
O O25 4 0.0640 0.6721 0.7499 1
O O26 4 0.0674 0.3309 0.2500 1
O O27 4 0.0780 0.5821 0.9231 1
O O28 4 0.0780 0.5823 0.5768 1
O O29 4 0.0790 0.4196 0.0799 1
O O30 4 0.0790 0.4195 0.4201 1
O O31 4 0.1078 0.1655 0.1159 1
O O32 4 0.1079 0.8341 0.8840 1
O O33 4 0.1083 0.1657 0.3842 1
O O34 4 0.1084 0.8338 0.6157 1
O O35 4 0.1318 0.7333 0.2500 1
O O36 4 0.1319 0.2602 0.7500 1
O O37 4 0.1365 0.0789 0.8841 1
O O38 4 0.1369 0.0795 0.6158 1
O O39 4 0.1370 0.9211 0.1159 1
O O40 4 0.1373 0.9206 0.3842 1
O O41 4 0.1699 0.3260 0.9232 1
O O42 4 0.1702 0.3249 0.5764 1
O O43 4 0.1703 0.6718 0.0798 1
O O44 4 0.1707 0.6730 0.4205 1
O O45 4 0.1960 0.0678 0.2500 1
O O46 4 0.1991 0.9358 0.7500 1
O O47 4 0.2476 0.0929 0.4237 1
O O48 4 0.2480 0.0919 0.0768 1
O O49 4 0.2488 0.9074 0.5795 1
O O50 4 0.2492 0.9087 0.9202 1
] | 4.181 | 0.004 | 0.6287 | 0.0073 |
MP | Rb2LiVS4 | data_[Rb16Li8V8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.8934]
_cell_length_b [13.4436]
_cell_length_c [23.6803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Rb2LiVS4]
_chemical_formula_sum '[Rb16 Li8 V8 S32]'
_cell_volume [1876.1481]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0000 0.0000 0.3217 1
Li Li1 8 0.0000 0.0000 0.0000 1
V V2 8 0.0000 0.0000 0.5000 1
S S3 32 0.0358 0.1569 0.8021 1
] | 1.584 | 0.0 | 0.405 | 0.0 |
MP | PWO5 | data_[P4W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.4900]
_cell_length_b [6.7546]
_cell_length_c [5.3681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [PWO5]
_chemical_formula_sum '[P4 W4 O20]'
_cell_volume [416.6165]
_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 0.1557 0.9722 0.5159 1
W W1 4 0.0626 0.6717 0.0142 1
O O2 4 0.0035 0.5085 0.7273 1
O O3 4 0.0858 0.1651 0.5020 1
O O4 4 0.1252 0.8379 0.2955 1
O O5 4 0.1296 0.8608 0.7630 1
O O6 4 0.2144 0.5189 0.0040 1
] | 1.857 | 0.0 | 0.4389 | 0.0 |
MP | Ca2Ni2SF6 | data_[Ca16Ni16S8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.0697]
_cell_length_b [11.0697]
_cell_length_c [11.0697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ca2Ni2SF6]
_chemical_formula_sum '[Ca16 Ni16 S8 F48]'
_cell_volume [1356.4639]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1250 0.1250 0.6250 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
S S2 8 0.0000 0.0000 0.5000 1
F F3 48 0.0000 0.0000 0.1974 1
] | 3.299 | 0.436 | 0.5709 | 0.27 |
MP | ZrPbO3 | data_[Zr1Pb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2089]
_cell_length_b [4.2089]
_cell_length_c [4.2089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrPbO3]
_chemical_formula_sum '[Zr1 Pb1 O3]'
_cell_volume [74.5617]
_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
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Pb Pb1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 2.279 | 0.082 | 0.4844 | 0.0798 |
MP | Na6S2ClO8F | data_[Na24S8Cl4O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1966]
_cell_length_b [10.1966]
_cell_length_c [10.1966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na6S2ClO8F]
_chemical_formula_sum '[Na24 S8 Cl4 O32 F4]'
_cell_volume [1060.1428]
_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 24 0.0000 0.0000 0.2230 1
S S1 8 0.2500 0.2500 0.2500 1
Cl Cl2 4 0.0000 0.0000 0.5000 1
O O3 32 0.1654 0.1654 0.1654 1
F F4 4 0.0000 0.0000 0.0000 1
] | 4.774 | 0.0 | 0.6616 | 0.0 |
MP | S5N6 | data_[S20N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5957]
_cell_length_b [12.0029]
_cell_length_c [7.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [S5N6]
_chemical_formula_sum '[S20 N24]'
_cell_volume [879.2589]
_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
[
S S0 8 0.0387 0.2855 0.0150 1
S S1 8 0.1341 0.4183 0.3227 1
S S2 4 0.0000 0.0932 0.2500 1
N N3 8 0.0191 0.1508 0.0822 1
N N4 8 0.1102 0.3535 0.4916 1
N N5 8 0.1658 0.3478 0.1631 1
] | 2.296 | 0.45 | 0.4861 | 0.2758 |
MP | Cs3GeF7 | data_[Cs6Ge2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.5817]
_cell_length_b [8.5817]
_cell_length_c [6.3317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Cs3GeF7]
_chemical_formula_sum '[Cs6 Ge2 F14]'
_cell_volume [466.2997]
_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 0.1950 0.6950 0.5000 1
Cs Cs1 2 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.0000 0.5000 0.0000 1
F F3 8 0.1063 0.3937 0.2071 1
F F4 4 0.1513 0.6513 0.0000 1
F F5 2 0.0000 0.0000 0.5000 1
] | 4.387 | 0.002 | 0.6405 | 0.0042 |
MP | Nb3SI7 | data_[Nb12S4I28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [16.1153]
_cell_length_b [12.7711]
_cell_length_c [8.0506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb3SI7]
_chemical_formula_sum '[Nb12 S4 I28]'
_cell_volume [1634.6895]
_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
[
Nb Nb0 4 0.1386 0.5018 0.5817 1
Nb Nb1 4 0.2900 0.1096 0.1289 1
Nb Nb2 4 0.2917 0.6098 0.6553 1
S S3 4 0.2439 0.5121 0.3977 1
I I4 4 0.0197 0.5073 0.2713 1
I I5 4 0.1366 0.2213 0.0748 1
I I6 4 0.1395 0.7237 0.6206 1
I I7 4 0.2339 0.0123 0.4110 1
I I8 4 0.3639 0.2185 0.8686 1
I I9 4 0.3705 0.7457 0.4369 1
I I10 4 0.4451 0.0042 0.2274 1
] | 0.579 | 0.0 | 0.2256 | 0.0 |
MP | Gd4Si2Se3O7 | data_[Gd32Si16Se24O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [12.0164]
_cell_length_b [12.0164]
_cell_length_c [14.2162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Gd4Si2Se3O7]
_chemical_formula_sum '[Gd32 Si16 Se24 O56]'
_cell_volume [2052.7250]
_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
[
Gd Gd0 16 0.0000 0.2391 0.9583 1
Gd Gd1 16 0.1725 0.3275 0.7500 1
Si Si2 16 0.0000 0.1245 0.7180 1
Se Se3 16 0.1450 0.2500 0.1250 1
Se Se4 4 0.0000 0.0000 0.0000 1
Se Se5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1206 0.6406 0.5850 1
O O7 16 0.0000 0.2293 0.7944 1
O O8 8 0.0000 0.0000 0.2329 1
] | 1.003 | 0.003 | 0.3154 | 0.0058 |
MP | Co3TeO8 | data_[Co3Te1O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9828]
_cell_length_b [5.9876]
_cell_length_c [6.0543]
_cell_angle_alpha [60.3993]
_cell_angle_beta [60.4734]
_cell_angle_gamma [89.9127]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co3TeO8]
_chemical_formula_sum '[Co3 Te1 O8]'
_cell_volume [155.4729]
_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
[
Co Co0 1 0.0000 0.5000 0.5000 1
Co Co1 1 0.5000 0.0000 0.0000 1
Co Co2 1 0.5000 0.5000 0.5000 1
Te Te3 1 0.0000 0.0000 0.0000 1
O O4 2 0.2157 0.2568 0.5405 1
O O5 2 0.2360 0.7751 0.0078 1
O O6 2 0.2557 0.7190 0.4584 1
O O7 2 0.2567 0.2343 0.9693 1
] | 0.142 | 0.159 | 0.0839 | 0.1317 |
MP | Bi13Pt3I7 | data_[Bi26Pt6I14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pt 2.2800 1.3500 0.8050
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3326]
_cell_length_b [9.3417]
_cell_length_c [21.7901]
_cell_angle_alpha [83.8719]
_cell_angle_beta [84.5674]
_cell_angle_gamma [60.0319]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi13Pt3I7]
_chemical_formula_sum '[Bi26 Pt6 I14]'
_cell_volume [1634.4318]
_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
[
Bi Bi0 2 0.0245 0.2362 0.0037 1
Bi Bi1 2 0.0507 0.8000 0.3752 1
Bi Bi2 2 0.0539 0.4578 0.3723 1
Bi Bi3 2 0.0743 0.8297 0.2184 1
Bi Bi4 2 0.0747 0.4897 0.2158 1
Bi Bi5 2 0.1445 0.7338 0.7799 1
Bi Bi6 2 0.1697 0.7600 0.6235 1
Bi Bi7 2 0.2680 0.1711 0.7800 1
Bi Bi8 2 0.2878 0.1986 0.6245 1
Bi Bi9 2 0.4877 0.3930 0.7838 1
Bi Bi10 2 0.4881 0.7313 0.7820 1
Bi Bi11 2 0.4901 0.5845 0.3720 1
Bi Bi12 2 0.4940 0.2402 0.3760 1
Pt Pt13 2 0.2175 0.4655 0.7047 1
Pt Pt14 2 0.2180 0.9647 0.7036 1
Pt Pt15 2 0.2827 0.5343 0.2948 1
I I16 2 0.1807 0.4259 0.9252 1
I I17 2 0.1823 0.9273 0.9250 1
I I18 2 0.2497 0.0037 0.4903 1
I I19 2 0.2511 0.4987 0.5007 1
I I20 2 0.2855 0.0339 0.2888 1
I I21 2 0.2865 0.5882 0.0810 1
I I22 2 0.3027 0.0823 0.0878 1
] | 0.068 | 0.034 | 0.0479 | 0.0402 |
MP | La2ZrS5 | data_[La8Zr4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5382]
_cell_length_b [8.2552]
_cell_length_c [7.4384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La2ZrS5]
_chemical_formula_sum '[La8 Zr4 S20]'
_cell_volume [708.5125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1714 0.0015 0.9411 1
Zr Zr1 4 0.0104 0.2500 0.4264 1
S S2 8 0.0735 0.5344 0.3224 1
S S3 4 0.0042 0.2500 0.0581 1
S S4 4 0.1930 0.2500 0.6402 1
S S5 4 0.2084 0.7500 0.6598 1
] | 1.074 | 0.0 | 0.328 | 0.0 |
MP | Ge3(SbO3)4 | data_[Ge12Sb16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [10.6497]
_cell_length_b [10.6497]
_cell_length_c [10.6497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Ge3(SbO3)4]
_chemical_formula_sum '[Ge12 Sb16 O48]'
_cell_volume [1207.8584]
_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
[
Ge Ge0 12 0.0000 0.2500 0.8750 1
Sb Sb1 16 0.0974 0.4026 0.5974 1
O O2 48 0.0348 0.3796 0.1792 1
] | 3.34 | 0.011 | 0.5739 | 0.0164 |
MP | Mg(AlS2)2 | data_[Mg4Al8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6446]
_cell_length_b [7.2731]
_cell_length_c [5.9520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mg(AlS2)2]
_chemical_formula_sum '[Mg4 Al8 S16]'
_cell_volume [547.3748]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2348 0.7500 0.4982 1
Al Al1 4 0.0000 0.0000 0.0000 1
Al Al2 4 0.0848 0.2500 0.4093 1
S S3 8 0.1579 0.0048 0.2388 1
S S4 4 0.0739 0.7500 0.7716 1
S S5 4 0.0843 0.2500 0.7871 1
] | 3.145 | 0.0 | 0.5595 | 0.0 |
MP | Te3As2O11 | data_[Te6As4O22]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6828]
_cell_length_b [7.8393]
_cell_length_c [10.6632]
_cell_angle_alpha [68.4491]
_cell_angle_beta [89.7904]
_cell_angle_gamma [77.5138]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Te3As2O11]
_chemical_formula_sum '[Te6 As4 O22]'
_cell_volume [505.5138]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.2069 0.6626 0.8000 1
Te Te1 2 0.2325 0.0497 0.8407 1
Te Te2 2 0.3126 0.2290 0.5216 1
As As3 2 0.1888 0.7199 0.3941 1
As As4 2 0.3152 0.2928 0.1121 1
O O5 2 0.0059 0.6931 0.5126 1
O O6 2 0.0861 0.8383 0.2296 1
O O7 2 0.1288 0.2794 0.2248 1
O O8 2 0.1709 0.7826 0.9283 1
O O9 2 0.2020 0.4079 0.9460 1
O O10 2 0.2578 0.9624 0.6888 1
O O11 2 0.2972 0.2825 0.6834 1
O O12 2 0.3233 0.4974 0.4055 1
O O13 2 0.3506 0.8294 0.4452 1
O O14 2 0.4441 0.0757 0.1148 1
O O15 2 0.4746 0.4152 0.1526 1
] | 3.079 | 0.0 | 0.5544 | 0.0 |
MP | Y2MnFeO6 | data_[Y4Mn2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3488]
_cell_length_b [5.7928]
_cell_length_c [9.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2MnFeO6]
_chemical_formula_sum '[Y4 Mn2 Fe2 O12]'
_cell_volume [235.4122]
_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 0.2687 0.0770 0.7499 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Fe Fe2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1314 0.0389 0.2453 1
O O4 4 0.2578 0.6775 0.0595 1
O O5 4 0.3605 0.1865 0.0548 1
] | 0.86 | 0.029 | 0.2882 | 0.0354 |
MP | Rb2PrH8N5O19 | data_[Rb8Pr4H32N20O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
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 [11.1786]
_cell_length_b [9.0639]
_cell_length_c [18.5271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb2PrH8N5O19]
_chemical_formula_sum '[Rb8 Pr4 H32 N20 O76]'
_cell_volume [1838.2590]
_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 0.0497 0.4065 0.9295 1
Rb Rb1 4 0.4606 0.4070 0.8774 1
Pr Pr2 4 0.2528 0.0525 0.6014 1
H H3 4 0.0019 0.3769 0.2699 1
H H4 4 0.0388 0.3665 0.1272 1
H H5 4 0.0402 0.4627 0.6417 1
H H6 4 0.0607 0.1718 0.7911 1
H H7 4 0.1302 0.3486 0.3187 1
H H8 4 0.4359 0.2436 0.2750 1
H H9 4 0.4674 0.3666 0.0789 1
H H10 4 0.4696 0.4640 0.5613 1
N N11 4 0.2378 0.0601 0.2577 1
N N12 4 0.2425 0.3251 0.7004 1
N N13 4 0.2474 0.2927 0.0979 1
N N14 4 0.2596 0.1032 0.9491 1
N N15 4 0.2733 0.3083 0.4914 1
O O16 4 0.0174 0.0555 0.5627 1
O O17 4 0.0455 0.3688 0.3211 1
O O18 4 0.1523 0.3008 0.6464 1
O O19 4 0.1550 0.0223 0.7203 1
O O20 4 0.1582 0.2188 0.1140 1
O O21 4 0.1607 0.1011 0.9741 1
O O22 4 0.1759 0.2336 0.4898 1
O O23 4 0.2276 0.1155 0.3174 1
O O24 4 0.2381 0.4264 0.0840 1
O O25 4 0.2391 0.4232 0.7464 1
O O26 4 0.2711 0.1863 0.8974 1
O O27 4 0.2803 0.4032 0.4439 1
O O28 4 0.3327 0.0835 0.2299 1
O O29 4 0.3359 0.2412 0.7041 1
O O30 4 0.3454 0.2210 0.0954 1
O O31 4 0.3454 0.0184 0.9808 1
O O32 4 0.3638 0.2811 0.5445 1
O O33 4 0.4873 0.0509 0.6373 1
O O34 4 0.4891 0.3056 0.3117 1
] | 3.469 | 0.016 | 0.583 | 0.0221 |
MP | Li(NiO2)3 | data_[Li2Ni6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9633]
_cell_length_b [8.3762]
_cell_length_c [5.2332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li(NiO2)3]
_chemical_formula_sum '[Li2 Ni6 O12]'
_cell_volume [205.7688]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.5000 0.5000 1
Ni Ni1 4 0.0000 0.3334 0.0000 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2404 0.1656 0.1942 1
O O4 4 0.2048 0.5000 0.2082 1
] | 0.759 | 0.056 | 0.2673 | 0.0594 |
MP | DyAgH2C2SO9 | data_[Dy4Ag4H8C8S4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8224]
_cell_length_b [6.9572]
_cell_length_c [9.0869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0936]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [DyAgH2C2SO9]
_chemical_formula_sum '[Dy4 Ag4 H8 C8 S4 O36]'
_cell_volume [777.9477]
_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 0.2428 0.0000 0.2682 1
Ag Ag1 4 0.0867 0.0000 0.6687 1
H H2 4 0.0852 0.5000 0.8536 1
H H3 4 0.1988 0.5000 0.0114 1
C C4 4 0.0000 0.3909 0.5000 1
C C5 4 0.0169 0.0000 0.9305 1
S S6 4 0.1662 0.5000 0.2840 1
O O7 8 0.0910 0.3088 0.5821 1
O O8 8 0.1930 0.3273 0.2099 1
O O9 4 0.0520 0.5000 0.2476 1
O O10 4 0.0574 0.0000 0.2174 1
O O11 4 0.1182 0.0000 0.9732 1
O O12 4 0.1646 0.5000 0.8910 1
O O13 4 0.2394 0.5000 0.4668 1
] | 2.902 | 0.061 | 0.5404 | 0.0635 |
MP | VOF | data_[V16O16F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4567]
_cell_length_b [12.5145]
_cell_length_c [4.7091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V16 O16 F16]'
_cell_volume [557.2872]
_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
[
V V0 4 0.1146 0.2495 0.5237 1
V V1 4 0.3786 0.3826 0.9895 1
V V2 4 0.3794 0.1338 0.9896 1
V V3 2 0.1186 0.5000 0.4383 1
V V4 2 0.1365 0.0000 0.5478 1
O O5 4 0.0235 0.3711 0.3015 1
O O6 4 0.2262 0.1305 0.7030 1
O O7 4 0.4691 0.2574 0.8098 1
O O8 2 0.2801 0.5000 0.1871 1
O O9 2 0.4796 0.5000 0.7952 1
F F10 4 0.0306 0.1210 0.3022 1
F F11 4 0.2189 0.3797 0.6962 1
F F12 4 0.2741 0.2564 0.2064 1
F F13 2 0.2787 0.0000 0.1944 1
F F14 2 0.4767 0.0000 0.7936 1
] | 1.133 | 0.301 | 0.3381 | 0.2093 |
MP | Hg4As2O7 | data_[Hg16As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2749]
_cell_length_b [12.4856]
_cell_length_c [7.5394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Hg4As2O7]
_chemical_formula_sum '[Hg16 As8 O28]'
_cell_volume [967.2214]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0101 0.0978 0.5581 1
Hg Hg1 8 0.1046 0.0488 0.0538 1
As As2 4 0.1968 0.7500 0.1814 1
As As3 4 0.2381 0.2500 0.2772 1
O O4 8 0.2281 0.1305 0.7136 1
O O5 8 0.2290 0.6357 0.6567 1
O O6 4 0.0454 0.7500 0.2853 1
O O7 4 0.0852 0.2500 0.3652 1
O O8 4 0.1419 0.7500 0.9490 1
] | 1.126 | 0.016 | 0.3369 | 0.0221 |
MP | VOF | data_[V18O18F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.2403]
_cell_length_b [9.2403]
_cell_length_c [8.3595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V18 O18 F18]'
_cell_volume [618.1323]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 18 0.0296 0.7871 0.6400 1
O O1 18 0.0268 0.8148 0.3891 1
F F2 18 0.0245 0.8097 0.8827 1
] | 1.89 | 0.056 | 0.4427 | 0.0594 |
MP | NaCaMg2F7 | data_[Na4Ca4Mg8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2261]
_cell_length_b [7.4736]
_cell_length_c [10.3752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaCaMg2F7]
_chemical_formula_sum '[Na4 Ca4 Mg8 F28]'
_cell_volume [560.3189]
_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 0.2500 0.2500 0.7500 1
Ca Ca1 4 0.0000 0.0000 0.5000 1
Mg Mg2 4 0.0000 0.0000 0.0000 1
Mg Mg3 4 0.2500 0.2500 0.2500 1
F F4 16 0.2093 0.0523 0.1222 1
F F5 4 0.0000 0.2500 0.3316 1
F F6 4 0.0000 0.2500 0.6186 1
F F7 4 0.0000 0.2500 0.9282 1
] | 6.62 | 0.006 | 0.7441 | 0.0101 |
MP | BaAl2Si3O14 | data_[Ba2Al4Si6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [9.5126]
_cell_length_b [9.8886]
_cell_length_c [6.7411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [BaAl2Si3O14]
_chemical_formula_sum '[Ba2 Al4 Si6 O28]'
_cell_volume [634.1098]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.5000 0.4481 1
Al Al1 4 0.0965 0.8358 0.6296 1
Si Si2 4 0.1716 0.0972 0.3834 1
Si Si3 2 0.0000 0.0000 0.0127 1
O O4 4 0.0122 0.3979 0.0208 1
O O5 4 0.0497 0.8768 0.8716 1
O O6 4 0.0505 0.1969 0.4739 1
O O7 4 0.1010 0.6586 0.0602 1
O O8 4 0.1303 0.0465 0.1591 1
O O9 4 0.1768 0.6748 0.6259 1
O O10 4 0.2035 0.9651 0.5263 1
] | 0.538 | 0.324 | 0.2151 | 0.2203 |
MP | Li2MgTi3O8 | data_[Li6Mg3Ti9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9801]
_cell_length_b [5.9801]
_cell_length_c [14.6240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2MgTi3O8]
_chemical_formula_sum '[Li6 Mg3 Ti9 O24]'
_cell_volume [452.9111]
_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 3 0.0000 0.0000 0.2455 1
Li Li1 3 0.0000 0.0000 0.6259 1
Mg Mg2 3 0.0000 0.0000 0.0066 1
Ti Ti3 9 0.0046 0.5023 0.1259 1
O O4 9 0.0270 0.5135 0.3860 1
O O5 9 0.1809 0.3618 0.1950 1
O O6 3 0.0000 0.0000 0.3842 1
O O7 3 0.0000 0.0000 0.8673 1
] | 2.389 | 0.038 | 0.4951 | 0.0438 |
MP | AsXeF7 | data_[As4Xe4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5178]
_cell_length_b [6.4570]
_cell_length_c [16.6131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsXeF7]
_chemical_formula_sum '[As4 Xe4 F28]'
_cell_volume [682.9685]
_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 4 0.1525 0.2245 0.8889 1
Xe Xe1 4 0.3634 0.2186 0.6215 1
F F2 4 0.1215 0.7220 0.6236 1
F F3 4 0.1474 0.2333 0.2852 1
F F4 4 0.1516 0.1735 0.0058 1
F F5 4 0.1543 0.5459 0.3804 1
F F6 4 0.1559 0.0104 0.4136 1
F F7 4 0.4289 0.2228 0.9191 1
F F8 4 0.4522 0.6280 0.7721 1
] | 2.87 | 0.0 | 0.5378 | 0.0 |
MP | MgPd2Au | data_[Mg2Pd4Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.1332]
_cell_length_b [10.9685]
_cell_length_c [15.4960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MgPd2Au]
_chemical_formula_sum '[Mg2 Pd4 Au2]'
_cell_volume [1722.3184]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
Pd Pd1 4 0.2457 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.5000 1
] | 0.309 | 2.12 | 0.1478 | 0.6752 |
MP | Ca2I4O13 | data_[Ca8I16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9536]
_cell_length_b [6.5425]
_cell_length_c [16.9165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5741]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2I4O13]
_chemical_formula_sum '[Ca8 I16 O52]'
_cell_volume [1387.5185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1033 0.2695 0.8798 1
I I1 8 0.0885 0.7573 0.6047 1
I I2 8 0.2062 0.2125 0.3524 1
O O3 8 0.0413 0.2696 0.9944 1
O O4 8 0.0926 0.3865 0.3450 1
O O5 8 0.1191 0.4932 0.6388 1
O O6 8 0.1490 0.0430 0.2637 1
O O7 8 0.1813 0.0512 0.4331 1
O O8 8 0.2221 0.8620 0.6124 1
O O9 4 0.0000 0.1480 0.7500 1
] | 0.909 | 0.163 | 0.2978 | 0.1342 |
MP | KNdTe4 | data_[K2Nd2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [6.9490]
_cell_length_b [6.9490]
_cell_length_c [9.0079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [KNdTe4]
_chemical_formula_sum '[K2 Nd2 Te8]'
_cell_volume [434.9807]
_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 0.0000 1
Nd Nd1 2 0.0000 0.0000 0.5000 1
Te Te2 8 0.1441 0.3559 0.2868 1
] | 0.157 | 0.0 | 0.0905 | 0.0 |
MP | Sc6C2I11 | data_[Sc12C4I22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3255]
_cell_length_b [10.4713]
_cell_length_c [14.6106]
_cell_angle_alpha [90.8559]
_cell_angle_beta [104.5283]
_cell_angle_gamma [110.4715]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc6C2I11]
_chemical_formula_sum '[Sc12 C4 I22]'
_cell_volume [1285.5609]
_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 2 0.1433 0.0564 0.6521 1
Sc Sc1 2 0.1765 0.3452 0.7963 1
Sc Sc2 2 0.3688 0.1613 0.8884 1
Sc Sc3 2 0.3763 0.4134 0.6467 1
Sc Sc4 2 0.3896 0.4807 0.1201 1
Sc Sc5 2 0.4364 0.7769 0.2648 1
C C6 2 0.3141 0.2302 0.7384 1
C C7 2 0.4324 0.3462 0.7987 1
I I8 2 0.1180 0.8702 0.3063 1
I I9 2 0.1209 0.2053 0.4818 1
I I10 2 0.1303 0.8948 0.8131 1
I I11 2 0.1337 0.5556 0.1498 1
I I12 2 0.1388 0.5231 0.6549 1
I I13 2 0.1481 0.2238 0.9754 1
I I14 2 0.3739 0.6198 0.9385 1
I I15 2 0.3816 0.9689 0.6100 1
I I16 2 0.3834 0.9388 0.1070 1
I I17 2 0.3867 0.3127 0.2699 1
I I18 2 0.3904 0.6341 0.4296 1
] | 0.374 | 0.0 | 0.1687 | 0.0 |
MP | ScO2 | data_[Sc4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2943]
_cell_length_b [3.2468]
_cell_length_c [5.2823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScO2]
_chemical_formula_sum '[Sc4 O8]'
_cell_volume [176.5540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.1599 0.7500 0.8947 1
O O1 4 0.0470 0.2500 0.1175 1
O O2 4 0.2155 0.2500 0.6905 1
] | 0.586 | 0.272 | 0.2273 | 0.1948 |
MP | SrAlSiH | data_[Sr1Al1Si1H1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2294]
_cell_length_b [4.2294]
_cell_length_c [4.9648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [SrAlSiH]
_chemical_formula_sum '[Sr1 Al1 Si1 H1]'
_cell_volume [76.9107]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.9998 1
Al Al1 1 0.6667 0.3333 0.5396 1
Si Si2 1 0.3333 0.6667 0.4453 1
H H3 1 0.6667 0.3333 0.8923 1
] | 0.626 | 0.0 | 0.2371 | 0.0 |
MP | Ba2NbInO6 | data_[Ba8Nb4In4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4203]
_cell_length_b [8.4203]
_cell_length_c [8.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2NbInO6]
_chemical_formula_sum '[Ba8 Nb4 In4 O24]'
_cell_volume [597.0179]
_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 0.2500 0.2500 0.2500 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2401 1
] | 3.349 | 0.0 | 0.5745 | 0.0 |
MP | MgH2SO5 | data_[Mg4H8S4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.8388]
_cell_length_b [7.8466]
_cell_length_c [7.6571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgH2SO5]
_chemical_formula_sum '[Mg4 H8 S4 O20]'
_cell_volume [370.5397]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2500 0.2500 0.5000 1
H H1 8 0.0904 0.0430 0.2079 1
S S2 4 0.0000 0.4104 0.7500 1
O O3 8 0.0294 0.3027 0.6053 1
O O4 8 0.1961 0.4782 0.3464 1
O O5 4 0.0000 0.1177 0.2500 1
] | 5.502 | 0.0 | 0.6972 | 0.0 |
MP | LiMnF3 | data_[Li6Mn6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.3284]
_cell_length_b [5.3284]
_cell_length_c [15.3859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li6 Mn6 F18]'
_cell_volume [378.3071]
_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 2 0.0000 0.0000 0.1700 1
Li Li1 2 0.0000 0.0000 0.3239 1
Li Li2 2 0.3333 0.6667 0.4452 1
Mn Mn3 2 0.3333 0.6667 0.1593 1
Mn Mn4 2 0.3333 0.6667 0.6827 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
Mn Mn6 1 0.0000 0.0000 0.5000 1
F F7 6 0.0135 0.6931 0.2610 1
F F8 6 0.0174 0.6834 0.5804 1
F F9 6 0.0295 0.3074 0.0978 1
] | 2.426 | 0.094 | 0.4986 | 0.0886 |
MP | Hg2Te4Xe3(O2F13)2 | data_[Hg4Te8Xe6O8F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4191]
_cell_length_b [18.6058]
_cell_length_c [10.2466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.3632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg2Te4Xe3(O2F13)2]
_chemical_formula_sum '[Hg4 Te8 Xe6 O8 F52]'
_cell_volume [1516.7827]
_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
[
Hg Hg0 4 0.0630 0.6074 0.0418 1
Te Te1 4 0.1660 0.0466 0.2976 1
Te Te2 4 0.3384 0.7473 0.0633 1
Xe Xe3 4 0.1510 0.1903 0.9075 1
Xe Xe4 2 0.5000 0.0000 0.0000 1
O O5 4 0.0658 0.0314 0.4123 1
O O6 4 0.1781 0.6746 0.9653 1
F F7 4 0.0385 0.5403 0.3954 1
F F8 4 0.1387 0.1478 0.2866 1
F F9 4 0.1433 0.2267 0.5396 1
F F10 4 0.1570 0.1064 0.7754 1
F F11 4 0.1988 0.5524 0.7921 1
F F12 4 0.2203 0.7020 0.6354 1
F F13 4 0.2297 0.6971 0.3806 1
F F14 4 0.2700 0.0588 0.1851 1
F F15 4 0.3403 0.5428 0.2801 1
F F16 4 0.3805 0.0561 0.4769 1
F F17 4 0.4668 0.6994 0.2549 1
F F18 4 0.4766 0.7076 0.0005 1
F F19 4 0.4969 0.6778 0.6502 1
] | 2.567 | 0.08 | 0.5117 | 0.0783 |
MP | Np2Cr3(NO4)4 | data_[Np4Cr6N8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.8106]
_cell_length_b [10.3169]
_cell_length_c [10.5532]
_cell_angle_alpha [95.2720]
_cell_angle_beta [91.0065]
_cell_angle_gamma [114.3996]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Np2Cr3(NO4)4]
_chemical_formula_sum '[Np4 Cr6 N8 O32]'
_cell_volume [966.8098]
_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
[
Np Np0 2 0.2023 0.5322 0.9498 1
Np Np1 2 0.4759 0.8001 0.6954 1
Cr Cr2 2 0.0724 0.7362 0.8321 1
Cr Cr3 2 0.2569 0.9871 0.5429 1
Cr Cr4 2 0.4196 0.4254 0.1777 1
N N5 2 0.0723 0.9373 0.2018 1
N N6 2 0.1996 0.6340 0.3427 1
N N7 2 0.2237 0.3280 0.5443 1
N N8 2 0.3977 0.1274 0.8966 1
O O9 2 0.0040 0.4037 0.0679 1
O O10 2 0.0222 0.3019 0.3014 1
O O11 2 0.0854 0.8858 0.9008 1
O O12 2 0.1184 0.8564 0.4669 1
O O13 2 0.1261 0.4010 0.8171 1
O O14 2 0.1947 0.0659 0.6492 1
O O15 2 0.2449 0.7266 0.8170 1
O O16 2 0.2770 0.6678 0.0795 1
O O17 2 0.3037 0.4117 0.0459 1
O O18 2 0.3399 0.3046 0.2764 1
O O19 2 0.3600 0.1059 0.4361 1
O O20 2 0.3727 0.9216 0.6196 1
O O21 2 0.3729 0.6488 0.5844 1
O O22 2 0.4240 0.0651 0.1784 1
O O23 2 0.4309 0.6134 0.8610 1
O O24 2 0.4782 0.5823 0.2508 1
] | 0.187 | 0.991 | 0.103 | 0.4518 |
MP | Mg4Te3Se | data_[Mg4Te3Se1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5252]
_cell_length_b [4.5252]
_cell_length_c [12.7042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Mg4Te3Se]
_chemical_formula_sum '[Mg4 Te3 Se1]'
_cell_volume [260.1457]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.5000 0.3895 1
Mg Mg1 2 0.0000 0.5000 0.8713 1
Te Te2 2 0.5000 0.5000 0.2583 1
Te Te3 1 0.0000 0.0000 0.0000 1
Se Se4 1 0.0000 0.0000 0.5000 1
] | 2.815 | 0.014 | 0.5332 | 0.0199 |
MP | Na4Al3Cr(P2O7)4 | data_[Na4Al3Cr1P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2896]
_cell_length_b [7.8701]
_cell_length_c [9.4507]
_cell_angle_alpha [90.0341]
_cell_angle_beta [111.7608]
_cell_angle_gamma [90.1255]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na4Al3Cr(P2O7)4]
_chemical_formula_sum '[Na4 Al3 Cr1 P8 O28]'
_cell_volume [503.5517]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2928 0.9781 0.7979 1
Na Na1 1 0.2929 0.5223 0.2982 1
Na Na2 1 0.7072 0.0224 0.2016 1
Na Na3 1 0.7076 0.4775 0.7017 1
Al Al4 1 0.2607 0.5092 0.7488 1
Al Al5 1 0.2608 0.9907 0.2492 1
Al Al6 1 0.7394 0.4910 0.2513 1
Cr Cr7 1 0.7399 0.0061 0.7529 1
P P8 1 0.0753 0.7436 0.4520 1
P P9 1 0.0784 0.7541 0.9539 1
P P10 1 0.3250 0.2096 0.5444 1
P P11 1 0.3289 0.2925 0.0470 1
P P12 1 0.6713 0.7899 0.4506 1
P P13 1 0.6714 0.7048 0.9557 1
P P14 1 0.9249 0.2596 0.5456 1
P P15 1 0.9271 0.2465 0.0506 1
O O16 1 0.0020 0.5840 0.3535 1
O O17 1 0.0140 0.9152 0.8564 1
O O18 1 0.1168 0.1502 0.5550 1
O O19 1 0.1224 0.3536 0.0611 1
O O20 1 0.1882 0.8640 0.3887 1
O O21 1 0.1898 0.6331 0.8907 1
O O22 1 0.1936 0.7045 0.6193 1
O O23 1 0.1951 0.7935 0.1215 1
O O24 1 0.3124 0.1934 0.3798 1
O O25 1 0.3126 0.3075 0.8816 1
O O26 1 0.3559 0.3954 0.6000 1
O O27 1 0.3569 0.1065 0.1021 1
O O28 1 0.4641 0.0851 0.6551 1
O O29 1 0.4755 0.4145 0.1566 1
O O30 1 0.5256 0.9143 0.3433 1
O O31 1 0.5259 0.5837 0.8438 1
O O32 1 0.6387 0.8924 0.9065 1
O O33 1 0.6420 0.6050 0.3938 1
O O34 1 0.6848 0.7960 0.6158 1
O O35 1 0.6876 0.6883 0.1207 1
O O36 1 0.8059 0.2143 0.8825 1
O O37 1 0.8068 0.1396 0.6033 1
O O38 1 0.8075 0.2990 0.3787 1
O O39 1 0.8147 0.3651 0.1146 1
O O40 1 0.8795 0.6497 0.9411 1
O O41 1 0.8799 0.8518 0.4410 1
O O42 1 0.9986 0.0843 0.1461 1
O O43 1 0.9996 0.4178 0.6462 1
] | 3.577 | 0.008 | 0.5905 | 0.0128 |
MP | Li2MnCoO4 | data_[Li2Mn1Co1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.0598]
_cell_length_b [5.0336]
_cell_length_c [5.0947]
_cell_angle_alpha [106.5595]
_cell_angle_beta [91.2052]
_cell_angle_gamma [92.3769]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MnCoO4]
_chemical_formula_sum '[Li2 Mn1 Co1 O4]'
_cell_volume [75.1056]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.5000 0.5000 1
Li Li1 1 0.5000 0.0000 0.5000 1
Mn Mn2 1 0.5000 0.5000 0.0000 1
Co Co3 1 0.0000 0.0000 0.0000 1
O O4 2 0.0370 0.2442 0.7683 1
O O5 2 0.4872 0.7523 0.7733 1
] | 0.761 | 0.067 | 0.2677 | 0.0682 |
MP | Li2Fe2(SO4)3 | data_[Li16Fe16S24O96]
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 [Pbca]
_cell_length_a [8.7514]
_cell_length_b [8.8202]
_cell_length_c [24.3615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Li2Fe2(SO4)3]
_chemical_formula_sum '[Li16 Fe16 S24 O96]'
_cell_volume [1880.4364]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0370 0.6218 0.2907 1
Li Li1 8 0.1434 0.5688 0.5095 1
Fe Fe2 8 0.0013 0.7059 0.6782 1
Fe Fe3 8 0.0029 0.0991 0.5648 1
S S4 8 0.1439 0.5534 0.7993 1
S S5 8 0.1484 0.2467 0.9477 1
S S6 8 0.1954 0.0936 0.1163 1
O O7 8 0.0644 0.1113 0.9661 1
O O8 8 0.0816 0.0937 0.2786 1
O O9 8 0.0847 0.1109 0.4753 1
O O10 8 0.0888 0.5861 0.8548 1
O O11 8 0.0928 0.6780 0.7617 1
O O12 8 0.0953 0.1917 0.0832 1
O O13 8 0.0987 0.0101 0.1568 1
O O14 8 0.1390 0.2326 0.3881 1
O O15 8 0.1853 0.0461 0.7980 1
O O16 8 0.1879 0.6801 0.1460 1
O O17 8 0.1887 0.7356 0.9660 1
O O18 8 0.2307 0.0172 0.5777 1
] | 4.174 | 0.022 | 0.6282 | 0.0285 |
MP | NaCuPO4 | data_[Na4Cu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0810]
_cell_length_b [9.0000]
_cell_length_c [8.0868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaCuPO4]
_chemical_formula_sum '[Na4 Cu4 P4 O16]'
_cell_volume [320.4873]
_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 0.3494 0.1442 0.8034 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Cu Cu2 2 0.5000 0.0000 0.5000 1
P P3 4 0.1479 0.6751 0.1976 1
O O4 4 0.1544 0.6507 0.7146 1
O O5 4 0.1695 0.1342 0.4692 1
O O6 4 0.2081 0.6055 0.3899 1
O O7 4 0.4199 0.6231 0.1750 1
] | 0.098 | 0.027 | 0.0634 | 0.0335 |
MP | MoPO7 | data_[Mo2P2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6224]
_cell_length_b [6.5041]
_cell_length_c [7.4259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6533]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MoPO7]
_chemical_formula_sum '[Mo2 P2 O14]'
_cell_volume [299.2949]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.1847 0.7500 0.2468 1
P P1 2 0.3475 0.2500 0.3702 1
O O2 4 0.2129 0.0593 0.2943 1
O O3 2 0.0863 0.2500 0.7913 1
O O4 2 0.2041 0.7500 0.0235 1
O O5 2 0.2573 0.7500 0.6156 1
O O6 2 0.4610 0.7500 0.7407 1
O O7 2 0.4765 0.2500 0.5829 1
] | 1.186 | 0.48 | 0.3468 | 0.2879 |
MP | P2S3 | data_[P4S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.6527]
_cell_length_b [25.8063]
_cell_length_c [4.6884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [P2S3]
_chemical_formula_sum '[P4 S6]'
_cell_volume [1288.8646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1474 0.4754 0.6674 1
S S1 4 0.2172 0.5460 0.4815 1
S S2 2 0.0000 0.5111 0.9114 1
] | 2.493 | 0.057 | 0.5049 | 0.0602 |
MP | V2O5 | data_[V8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2297]
_cell_length_b [5.3598]
_cell_length_c [8.9510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V8 O20]'
_cell_volume [446.2654]
_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 0.1171 0.5033 0.7932 1
V V1 4 0.3821 0.0687 0.7077 1
O O2 4 0.0275 0.7003 0.2299 1
O O3 4 0.1885 0.0796 0.1672 1
O O4 4 0.2463 0.0246 0.4989 1
O O5 4 0.3234 0.5406 0.3378 1
O O6 4 0.4828 0.1433 0.2889 1
] | 2.17 | 0.034 | 0.4733 | 0.0402 |
MP | H26Pd4Pt(C11O8)2 | data_[H26Pd4Pt1C22O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.1857]
_cell_length_b [10.2662]
_cell_length_c [10.9387]
_cell_angle_alpha [112.8407]
_cell_angle_beta [93.2638]
_cell_angle_gamma [116.4121]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H26Pd4Pt(C11O8)2]
_chemical_formula_sum '[H26 Pd4 Pt1 C22 O16]'
_cell_volume [906.8506]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 2 0.0401 0.3550 0.8453 1
Pd Pd1 2 0.0456 0.6661 0.9325 1
H H2 2 0.0732 0.9790 0.6085 1
H H3 2 0.1524 0.7139 0.5927 1
H H4 2 0.1770 0.2409 0.5170 1
H H5 2 0.2043 0.5598 0.5244 1
H H6 2 0.2684 0.1315 0.4343 1
H H7 2 0.3139 0.3175 0.4296 1
H H8 2 0.3196 0.7577 0.5361 1
H H9 2 0.3319 0.1100 0.6851 1
H H10 2 0.3973 0.2777 0.8541 1
H H11 2 0.4138 0.1057 0.8322 1
H H12 2 0.4428 0.2584 0.1120 1
H H13 2 0.4659 0.6236 0.7090 1
H H14 2 0.4942 0.8264 0.8016 1
Pt Pt15 1 0.0000 0.0000 0.0000 1
C C16 2 0.0552 0.9819 0.7064 1
C C17 2 0.0967 0.1109 0.2948 1
C C18 2 0.1112 0.6018 0.3713 1
C C19 2 0.1569 0.4091 0.0276 1
C C20 2 0.1598 0.7815 0.1308 1
C C21 2 0.1869 0.0650 0.8162 1
C C22 2 0.2019 0.6611 0.5151 1
C C23 2 0.2212 0.2072 0.4277 1
C C24 2 0.3134 0.6395 0.8348 1
C C25 2 0.3416 0.1436 0.7945 1
C C26 2 0.4661 0.7125 0.8058 1
O O27 2 0.0727 0.4570 0.2823 1
O O28 2 0.0812 0.7019 0.3518 1
O O29 2 0.1435 0.1220 0.1900 1
O O30 2 0.1904 0.0822 0.9402 1
O O31 2 0.2516 0.4891 0.8092 1
O O32 2 0.2592 0.7339 0.8826 1
O O33 2 0.2849 0.4702 0.0876 1
O O34 2 0.2863 0.8777 0.1999 1
] | 1.883 | 0.215 | 0.4419 | 0.1645 |
MP | SnAs2O9 | data_[Sn4As8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8509]
_cell_length_b [5.1644]
_cell_length_c [16.5156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0832]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SnAs2O9]
_chemical_formula_sum '[Sn4 As8 O36]'
_cell_volume [709.0147]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.2407 0.7393 0.9781 1
As As1 4 0.0044 0.7344 0.6179 1
As As2 4 0.4541 0.2343 0.1058 1
O O3 4 0.0347 0.5603 0.8994 1
O O4 4 0.1062 0.6028 0.5530 1
O O5 4 0.1398 0.7047 0.7208 1
O O6 4 0.1717 0.0656 0.9018 1
O O7 4 0.2643 0.1494 0.2455 1
O O8 4 0.2845 0.0833 0.5575 1
O O9 4 0.3797 0.6209 0.9065 1
O O10 4 0.4351 0.5788 0.5683 1
O O11 4 0.4831 0.2125 0.2164 1
] | 0.021 | 0.263 | 0.019 | 0.1902 |
MP | Ba3Ga3P5 | data_[Ba54Ga54P90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.7661]
_cell_length_b [14.7661]
_cell_length_c [29.1602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3Ga3P5]
_chemical_formula_sum '[Ba54 Ga54 P90]'
_cell_volume [5506.1768]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 36 0.0230 0.4687 0.8280 1
Ba Ba1 12 0.0000 0.0000 0.3988 1
Ba Ba2 6 0.0000 0.0000 0.2500 1
Ga Ga3 36 0.0345 0.4741 0.5491 1
Ga Ga4 18 0.0000 0.2706 0.7500 1
P P5 36 0.0412 0.2252 0.4304 1
P P6 36 0.0659 0.2015 0.8113 1
P P7 18 0.0000 0.3745 0.2500 1
] | 1.246 | 0.0 | 0.3564 | 0.0 |
MP | Y(PO3)3 | data_[Y12P36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [11.4842]
_cell_length_b [20.3142]
_cell_length_c [10.2550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y(PO3)3]
_chemical_formula_sum '[Y12 P36 O108]'
_cell_volume [2370.3130]
_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
[
Y Y0 4 0.0000 0.1546 0.5176 1
Y Y1 4 0.4975 0.1768 0.5259 1
Y Y2 2 0.0000 0.0000 0.0000 1
Y Y3 2 0.5000 0.0000 0.0000 1
P P4 4 0.1337 0.2217 0.8235 1
P P5 4 0.1465 0.6172 0.3077 1
P P6 4 0.1785 0.5411 0.8175 1
P P7 4 0.2385 0.7266 0.4913 1
P P8 4 0.2465 0.1115 0.9784 1
P P9 4 0.2702 0.0516 0.5308 1
P P10 4 0.3236 0.2086 0.1975 1
P P11 4 0.3463 0.6246 0.6776 1
P P12 4 0.3603 0.5654 0.1913 1
O O13 4 0.0432 0.1850 0.7318 1
O O14 4 0.0554 0.6211 0.1890 1
O O15 4 0.0946 0.2405 0.4354 1
O O16 4 0.1077 0.5725 0.9129 1
O O17 4 0.1154 0.5134 0.6925 1
O O18 4 0.1246 0.5678 0.4101 1
O O19 4 0.1250 0.0838 0.9733 1
O O20 4 0.1596 0.0897 0.5378 1
O O21 4 0.1619 0.6898 0.3694 1
O O22 4 0.1630 0.7174 0.0237 1
O O23 4 0.1972 0.2295 0.2332 1
O O24 4 0.2416 0.1735 0.8795 1
O O25 4 0.2444 0.6724 0.6066 1
O O26 4 0.2626 0.0147 0.3909 1
O O27 4 0.2723 0.5063 0.1379 1
O O28 4 0.2755 0.6089 0.2675 1
O O29 4 0.2760 0.5931 0.7871 1
O O30 4 0.2866 0.1409 0.1233 1
O O31 4 0.3445 0.0679 0.9483 1
O O32 4 0.3608 0.7426 0.4639 1
O O33 4 0.3648 0.2433 0.6028 1
O O34 4 0.3800 0.5745 0.5821 1
O O35 4 0.3846 0.0878 0.5485 1
O O36 4 0.3930 0.6045 0.0777 1
O O37 4 0.4031 0.1931 0.3218 1
O O38 4 0.4414 0.6646 0.7549 1
O O39 4 0.4567 0.5402 0.2926 1
] | 5.861 | 0.005 | 0.7131 | 0.0088 |
MP | Ca4As3H9O16 | data_[Ca16As12H36O64]
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
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 [5.8969]
_cell_length_b [10.3302]
_cell_length_c [23.1609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.0565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca4As3H9O16]
_chemical_formula_sum '[Ca16 As12 H36 O64]'
_cell_volume [1400.1939]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0045 0.1454 0.1415 1
Ca Ca1 4 0.1141 0.1780 0.3928 1
Ca Ca2 4 0.3299 0.7273 0.9979 1
Ca Ca3 4 0.4348 0.6334 0.2454 1
As As4 4 0.1292 0.5526 0.7855 1
As As5 4 0.2273 0.0863 0.5497 1
As As6 4 0.4620 0.0030 0.9028 1
H H7 4 0.0950 0.1299 0.9877 1
H H8 4 0.1022 0.2319 0.7707 1
H H9 4 0.1055 0.5734 0.5579 1
H H10 4 0.2338 0.6420 0.6810 1
H H11 4 0.2683 0.1342 0.8097 1
H H12 4 0.2728 0.1445 0.6946 1
H H13 4 0.3577 0.7159 0.6332 1
H H14 4 0.4133 0.2107 0.6492 1
H H15 4 0.4279 0.5686 0.8808 1
O O16 4 0.0081 0.1770 0.5695 1
O O17 4 0.0253 0.6563 0.5431 1
O O18 4 0.1391 0.7199 0.7855 1
O O19 4 0.1395 0.0040 0.7025 1
O O20 4 0.1926 0.5744 0.0623 1
O O21 4 0.2105 0.0037 0.2210 1
O O22 4 0.2328 0.2290 0.8022 1
O O23 4 0.2494 0.7295 0.6629 1
O O24 4 0.2579 0.0471 0.0854 1
O O25 4 0.2865 0.5861 0.4412 1
O O26 4 0.3050 0.1175 0.4823 1
O O27 4 0.3223 0.0160 0.3395 1
O O28 4 0.3328 0.5188 0.3316 1
O O29 4 0.3406 0.2307 0.6851 1
O O30 4 0.4604 0.1673 0.9178 1
O O31 4 0.4871 0.1417 0.5909 1
] | 3.932 | 0.005 | 0.6135 | 0.0088 |
MP | LiVSiO4 | data_[Li4V4Si4O16]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6300]
_cell_length_b [6.3947]
_cell_length_c [9.3368]
_cell_angle_alpha [75.7940]
_cell_angle_beta [80.2750]
_cell_angle_gamma [73.9512]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiVSiO4]
_chemical_formula_sum '[Li4 V4 Si4 O16]'
_cell_volume [311.3154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1964 0.6166 0.1378 1
Li Li1 2 0.3018 0.4318 0.7794 1
V V2 2 0.2152 0.8348 0.4255 1
V V3 2 0.2925 0.9289 0.7938 1
Si Si4 2 0.1647 0.1722 0.0954 1
Si Si5 2 0.3223 0.2905 0.4624 1
O O6 2 0.1158 0.9403 0.2126 1
O O7 2 0.1260 0.1535 0.4465 1
O O8 2 0.1313 0.6761 0.8993 1
O O9 2 0.2211 0.5486 0.3878 1
O O10 2 0.2464 0.1424 0.9240 1
O O11 2 0.3643 0.2735 0.1469 1
O O12 2 0.3829 0.7776 0.6143 1
O O13 2 0.3866 0.2175 0.6391 1
] | 1.93 | 0.082 | 0.4473 | 0.0798 |
MP | Bi2NO6 | data_[Bi8N4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.1128]
_cell_length_b [6.7337]
_cell_length_c [20.1899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Bi2NO6]
_chemical_formula_sum '[Bi8 N4 O24]'
_cell_volume [831.0494]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0000 0.0496 0.8035 1
Bi Bi1 4 0.0000 0.3206 0.4009 1
N N2 4 0.0000 0.4233 0.1207 1
O O3 8 0.1050 0.3201 0.5654 1
O O4 8 0.2313 0.2447 0.3253 1
O O5 4 0.0000 0.0046 0.4095 1
O O6 4 0.0000 0.4390 0.1775 1
] | 0.256 | 0.607 | 0.1293 | 0.3353 |
MP | FeP3H5NO10 | data_[Fe4P12H20N4O40]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2137]
_cell_length_b [8.5509]
_cell_length_c [9.4656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeP3H5NO10]
_chemical_formula_sum '[Fe4 P12 H20 N4 O40]'
_cell_volume [914.6119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2500 0.2500 0.0000 1
P P1 8 0.2102 0.0673 0.2954 1
P P2 4 0.0000 0.1240 0.7500 1
H H3 8 0.0378 0.4723 0.8439 1
H H4 8 0.0659 0.3868 0.2405 1
H H5 4 0.2500 0.2500 0.5000 1
N N6 4 0.0000 0.4564 0.2500 1
O O7 8 0.0729 0.2183 0.8897 1
O O8 8 0.0818 0.0127 0.6972 1
O O9 8 0.1802 0.2060 0.3780 1
O O10 8 0.2117 0.4424 0.0976 1
O O11 8 0.2415 0.3856 0.8241 1
] | 1.605 | 0.0 | 0.4077 | 0.0 |
MP | LiB3H18N5 | data_[Li4B12H72N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
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 [7.6306]
_cell_length_b [12.1356]
_cell_length_c [10.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiB3H18N5]
_chemical_formula_sum '[Li4 B12 H72 N20]'
_cell_volume [998.7713]
_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 0.4812 0.2487 0.6979 1
B B1 4 0.0115 0.1003 0.0127 1
B B2 4 0.0930 0.0045 0.9137 1
B B3 4 0.1315 0.5121 0.5730 1
H H4 4 0.0255 0.1995 0.0246 1
H H5 4 0.0422 0.5309 0.9602 1
H H6 4 0.0946 0.5475 0.8215 1
H H7 4 0.0966 0.6511 0.9197 1
H H8 4 0.1754 0.1758 0.2164 1
H H9 4 0.1836 0.0099 0.8280 1
H H10 4 0.1904 0.2247 0.8215 1
H H11 4 0.2002 0.6793 0.2623 1
H H12 4 0.2068 0.7173 0.6634 1
H H13 4 0.2601 0.1508 0.3574 1
H H14 4 0.2607 0.5233 0.6457 1
H H15 4 0.2744 0.6598 0.1279 1
H H16 4 0.3541 0.0543 0.5882 1
H H17 4 0.3850 0.1112 0.0253 1
H H18 4 0.3975 0.6146 0.4638 1
H H19 4 0.4310 0.5498 0.8758 1
H H20 4 0.4329 0.0402 0.7333 1
H H21 4 0.4880 0.2074 0.9548 1
N N22 4 0.1313 0.5696 0.9118 1
N N23 4 0.2554 0.2090 0.2889 1
N N24 4 0.2747 0.7150 0.1994 1
N N25 4 0.4533 0.0795 0.6522 1
N N26 4 0.4921 0.1629 0.0353 1
] | 3.433 | 0.116 | 0.5805 | 0.104 |
MP | Na3Bi(PO4)2 | data_[Na24Bi8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
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 [20.0380]
_cell_length_b [5.4206]
_cell_length_c [14.1468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Bi(PO4)2]
_chemical_formula_sum '[Na24 Bi8 P16 O64]'
_cell_volume [1439.0782]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0354 0.2477 0.1891 1
Na Na1 4 0.1373 0.7487 0.3070 1
Na Na2 4 0.1984 0.2085 0.4456 1
Na Na3 4 0.3031 0.7447 0.2505 1
Na Na4 4 0.3605 0.2458 0.6680 1
Na Na5 4 0.4652 0.7482 0.1551 1
Bi Bi6 4 0.1190 0.6930 0.5450 1
Bi Bi7 4 0.3826 0.2081 0.4269 1
P P8 4 0.0396 0.2309 0.4176 1
P P9 4 0.2078 0.2251 0.7116 1
P P10 4 0.2926 0.7231 0.5047 1
P P11 4 0.4623 0.7359 0.3796 1
O O12 4 0.0325 0.7330 0.1707 1
O O13 4 0.0325 0.2355 0.0218 1
O O14 4 0.0803 0.5125 0.9122 1
O O15 4 0.0860 0.0476 0.9006 1
O O16 4 0.1618 0.1580 0.2664 1
O O17 4 0.1904 0.5559 0.1924 1
O O18 4 0.1973 0.1395 0.1097 1
O O19 4 0.2108 0.7327 0.9841 1
O O20 4 0.2901 0.2446 0.7732 1
O O21 4 0.3053 0.0594 0.9960 1
O O22 4 0.3071 0.6356 0.9175 1
O O23 4 0.3388 0.6769 0.1086 1
O O24 4 0.4185 0.5364 0.8184 1
O O25 4 0.4193 0.0010 0.8305 1
O O26 4 0.4650 0.2318 0.1357 1
O O27 4 0.4698 0.7394 0.9912 1
] | 4.245 | 0.0 | 0.6324 | 0.0 |
MP | Tl2V3O8 | data_[Tl4V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4bm]
_cell_length_a [9.1110]
_cell_length_b [9.1110]
_cell_length_c [5.5316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Tl2V3O8]
_chemical_formula_sum '[Tl4 V6 O16]'
_cell_volume [459.1872]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.1696 0.6696 0.7670 1
V V1 4 0.1338 0.3662 0.2962 1
V V2 2 0.0000 0.0000 0.3029 1
O O3 8 0.0864 0.1925 0.4047 1
O O4 4 0.1302 0.3698 0.9945 1
O O5 2 0.0000 0.0000 0.0068 1
O O6 2 0.0000 0.5000 0.4134 1
] | 2.115 | 0.0 | 0.4676 | 0.0 |
MP | Na3PO4 | data_[Na6P2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.9408]
_cell_length_b [5.8743]
_cell_length_c [5.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na3PO4]
_chemical_formula_sum '[Na6 P2 O8]'
_cell_volume [224.8506]
_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 0.2468 0.8105 0.5079 1
Na Na1 2 0.0000 0.6641 0.0028 1
P P2 2 0.0000 0.3173 0.5014 1
O O3 4 0.1855 0.1899 0.5847 1
O O4 2 0.0000 0.3246 0.2194 1
O O5 2 0.0000 0.5661 0.6024 1
] | 3.874 | 0.002 | 0.6099 | 0.0042 |
MP | KLiWO4 | data_[K12Li12W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6680]
_cell_length_b [9.2303]
_cell_length_c [19.4007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KLiWO4]
_chemical_formula_sum '[K12 Li12 W12 O48]'
_cell_volume [1504.0578]
_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
[
K K0 4 0.1525 0.0294 0.4125 1
K K1 4 0.1955 0.0366 0.9299 1
K K2 4 0.4989 0.0081 0.7519 1
Li Li3 4 0.1594 0.6696 0.5909 1
Li Li4 4 0.1776 0.1680 0.7606 1
Li Li5 4 0.4808 0.1702 0.5800 1
W W6 4 0.1590 0.2149 0.0926 1
W W7 4 0.1865 0.7171 0.2633 1
W W8 4 0.4758 0.7128 0.0817 1
O O9 4 0.0269 0.2496 0.7896 1
O O10 4 0.0491 0.2478 0.4865 1
O O11 4 0.1033 0.1577 0.6463 1
O O12 4 0.1166 0.0316 0.1102 1
O O13 4 0.2256 0.5327 0.3013 1
O O14 4 0.2629 0.7346 0.1949 1
O O15 4 0.2881 0.6581 0.8461 1
O O16 4 0.3107 0.6612 0.5503 1
O O17 4 0.3710 0.2250 0.1267 1
O O18 4 0.3853 0.2328 0.3130 1
O O19 4 0.3995 0.5291 0.0639 1
O O20 4 0.4209 0.2457 0.4740 1
] | 4.809 | 0.0 | 0.6634 | 0.0 |
MP | Rb2UH2(SeO5)2 | data_[Rb8U4H8Se8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.9138]
_cell_length_b [11.7381]
_cell_length_c [7.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Rb2UH2(SeO5)2]
_chemical_formula_sum '[Rb8 U4 H8 Se8 O40]'
_cell_volume [1295.3343]
_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 0.0293 0.1164 0.8239 1
Rb Rb1 4 0.0580 0.6558 0.8017 1
U U2 4 0.2454 0.4035 0.5065 1
H H3 4 0.0646 0.4056 0.9452 1
H H4 4 0.2343 0.9032 0.6666 1
Se Se5 4 0.1658 0.1186 0.3211 1
Se Se6 4 0.1851 0.6845 0.3127 1
O O7 4 0.0803 0.1552 0.1869 1
O O8 4 0.1044 0.6442 0.1733 1
O O9 4 0.1150 0.4170 0.4989 1
O O10 4 0.1236 0.8931 0.9978 1
O O11 4 0.1241 0.0612 0.4957 1
O O12 4 0.1377 0.7423 0.4831 1
O O13 4 0.2333 0.2777 0.7278 1
O O14 4 0.2385 0.2330 0.3612 1
O O15 4 0.2399 0.0738 0.8653 1
O O16 4 0.2471 0.0275 0.2320 1
] | 2.033 | 0.433 | 0.4588 | 0.2688 |
MP | MnAlBiO5 | data_[Mn4Al4Bi4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.4866]
_cell_length_b [8.5309]
_cell_length_c [5.7767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [MnAlBiO5]
_chemical_formula_sum '[Mn4 Al4 Bi4 O20]'
_cell_volume [368.9445]
_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 0.5000 0.2426 1
Al Al1 4 0.1121 0.1423 0.0000 1
Bi Bi2 4 0.1409 0.8354 0.5000 1
O O3 8 0.1089 0.2932 0.2410 1
O O4 4 0.0000 0.0000 0.2084 1
O O5 4 0.1549 0.5746 0.0000 1
O O6 4 0.1555 0.5545 0.5000 1
] | 0.269 | 0.006 | 0.134 | 0.0101 |
MP | SrMg30VO32 | data_[Sr1Mg30V1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5965]
_cell_length_b [8.5965]
_cell_length_c [8.6378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30VO32]
_chemical_formula_sum '[Sr1 Mg30 V1 O32]'
_cell_volume [638.3355]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2554 0.2457 1
Mg Mg2 8 0.2505 0.5000 0.2493 1
Mg Mg3 4 0.2508 0.2508 0.0000 1
Mg Mg4 4 0.2551 0.2551 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
V V9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2497 0.2497 0.2499 1
O O11 4 0.0000 0.2568 0.0000 1
O O12 4 0.0000 0.2707 0.5000 1
O O13 4 0.0000 0.5000 0.2462 1
O O14 4 0.2512 0.5000 0.0000 1
O O15 4 0.2539 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2366 1
O O17 2 0.5000 0.5000 0.2489 1
] | 1.471 | 0.044 | 0.3896 | 0.0492 |
MP | La3Mg2TiS8 | data_[La9Mg6Ti3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.0952]
_cell_length_b [8.0952]
_cell_length_c [19.2833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La3Mg2TiS8]
_chemical_formula_sum '[La9 Mg6 Ti3 S24]'
_cell_volume [1094.3732]
_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
[
La La0 9 0.0000 0.5000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.1248 1
Ti Ti2 3 0.0000 0.0000 0.5000 1
S S3 18 0.0224 0.5112 0.2408 1
S S4 6 0.0000 0.0000 0.2514 1
] | 0.104 | 0.162 | 0.0663 | 0.1336 |
MP | ScSbPd | data_[Sc4Sb4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.3766]
_cell_length_b [6.3766]
_cell_length_c [6.3766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScSbPd]
_chemical_formula_sum '[Sc4 Sb4 Pd4]'
_cell_volume [259.2745]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2500 0.2500 0.7500 1
] | 0.016 | 0.0 | 0.0153 | 0.0 |
MP | Li3Y3ZrO8 | data_[Li6Y6Zr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [6.2301]
_cell_length_b [10.6934]
_cell_length_c [6.1272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Li3Y3ZrO8]
_chemical_formula_sum '[Li6 Y6 Zr2 O16]'
_cell_volume [408.2034]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.7433 1
Li Li1 2 0.0000 0.0000 0.5000 1
Y Y2 4 0.2500 0.2500 0.2470 1
Y Y3 2 0.0000 0.5000 0.5000 1
Zr Zr4 2 0.0000 0.0000 0.0000 1
O O5 8 0.2250 0.0312 0.2573 1
O O6 4 0.0000 0.2045 0.0000 1
O O7 4 0.0000 0.2859 0.5000 1
] | 4.264 | 0.044 | 0.6335 | 0.0492 |
MP | Pb13(Cl3O5)2 | data_[Pb52Cl24O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.3639]
_cell_length_b [7.0867]
_cell_length_c [23.7950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.9036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pb13(Cl3O5)2]
_chemical_formula_sum '[Pb52 Cl24 O40]'
_cell_volume [2733.2182]
_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 8 0.0476 0.2447 0.5114 1
Pb Pb1 8 0.0830 0.0767 0.1334 1
Pb Pb2 8 0.1043 0.2213 0.2907 1
Pb Pb3 8 0.1361 0.0860 0.9168 1
Pb Pb4 8 0.1757 0.4423 0.6532 1
Pb Pb5 8 0.2338 0.3998 0.4374 1
Pb Pb6 4 0.0000 0.2364 0.7500 1
Cl Cl7 8 0.0327 0.4618 0.3646 1
Cl Cl8 8 0.1624 0.3434 0.0437 1
Cl Cl9 8 0.1797 0.1704 0.7474 1
O O10 8 0.0101 0.0079 0.4419 1
O O11 8 0.0235 0.0088 0.8171 1
O O12 8 0.1404 0.1901 0.5985 1
O O13 8 0.1720 0.1542 0.4817 1
O O14 8 0.1958 0.1434 0.3636 1
] | 1.894 | 0.0 | 0.4432 | 0.0 |
MP | Al(ICl2)3 | data_[Al8I24Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.9399]
_cell_length_b [7.7504]
_cell_length_c [14.9754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1456]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al(ICl2)3]
_chemical_formula_sum '[Al8 I24 Cl48]'
_cell_volume [3098.7579]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1309 0.4462 0.4609 1
I I1 8 0.0333 0.2642 0.6028 1
I I2 8 0.1158 0.0485 0.7169 1
I I3 8 0.2020 0.1517 0.3272 1
Cl Cl4 8 0.0351 0.0838 0.8943 1
Cl Cl5 8 0.0687 0.4195 0.3403 1
Cl Cl6 8 0.1057 0.4894 0.0838 1
Cl Cl7 8 0.1668 0.1889 0.4904 1
Cl Cl8 8 0.1856 0.3676 0.9545 1
Cl Cl9 8 0.2453 0.1521 0.2127 1
] | 1.728 | 0.0 | 0.4234 | 0.0 |
MP | NCl2O11 | data_[N4Cl8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0024]
_cell_length_b [5.7640]
_cell_length_c [14.5586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NCl2O11]
_chemical_formula_sum '[N4 Cl8 O44]'
_cell_volume [801.7090]
_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
[
N N0 4 0.2500 0.2500 0.5000 1
Cl Cl1 8 0.1136 0.3772 0.1514 1
O O2 8 0.0190 0.1926 0.1043 1
O O3 8 0.0325 0.3952 0.6313 1
O O4 8 0.1663 0.6563 0.7532 1
O O5 8 0.2271 0.3983 0.1077 1
O O6 8 0.2298 0.1148 0.5517 1
O O7 4 0.0000 0.2023 0.7500 1
] | 0.668 | 0.165 | 0.247 | 0.1354 |
MP | Ca2FeWO6 | data_[Ca4Fe2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Pmm2]
_cell_length_a [5.5839]
_cell_length_b [7.8848]
_cell_length_c [5.6738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca2FeWO6]
_chemical_formula_sum '[Ca4 Fe2 W2 O12]'
_cell_volume [249.8049]
_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 0.2620 0.5002 1
Ca Ca1 2 0.5000 0.2587 0.0075 1
Fe Fe2 1 0.0000 0.5000 0.9885 1
Fe Fe3 1 0.5000 0.0000 0.4778 1
W W4 1 0.0000 0.0000 0.9737 1
W W5 1 0.5000 0.5000 0.4878 1
O O6 2 0.0000 0.2512 0.9727 1
O O7 2 0.2382 0.0000 0.7128 1
O O8 2 0.2476 0.5000 0.2349 1
O O9 2 0.2481 0.5000 0.7351 1
O O10 2 0.2541 0.0000 0.2145 1
O O11 2 0.5000 0.2538 0.4704 1
] | 1.875 | 0.171 | 0.441 | 0.139 |
MP | K2Te3 | data_[K8Te12]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0427]
_cell_length_b [10.4116]
_cell_length_c [4.6169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2Te3]
_chemical_formula_sum '[K8 Te12]'
_cell_volume [771.1699]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1234 0.5281 0.7759 1
Te Te1 4 0.0172 0.7500 0.3040 1
Te Te2 4 0.1232 0.2500 0.3034 1
Te Te3 4 0.2385 0.7500 0.2052 1
] | 0.575 | 0.0 | 0.2246 | 0.0 |
MP | CeZrO4 | data_[Ce16Zr16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.6381]
_cell_length_b [10.6381]
_cell_length_c [10.6381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CeZrO4]
_chemical_formula_sum '[Ce16 Zr16 O64]'
_cell_volume [1203.8989]
_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
[
Ce Ce0 12 0.1230 0.8730 0.6265 1
Ce Ce1 4 0.1235 0.6235 0.8765 1
Zr Zr2 12 0.1251 0.6290 0.3722 1
Zr Zr3 4 0.1136 0.3864 0.6136 1
O O4 12 0.0001 0.4995 0.2592 1
O O5 12 0.0013 0.2482 0.2520 1
O O6 12 0.0018 0.0081 0.7598 1
O O7 12 0.0201 0.2569 0.7480 1
O O8 4 0.0000 1.0000 0.5000 1
O O9 4 0.0002 0.0002 0.0002 1
O O10 4 0.2308 0.7692 0.2692 1
O O11 4 0.2442 0.7442 0.7558 1
] | 1.748 | 0.063 | 0.4258 | 0.0651 |
MP | Si6O13 | data_[Si24O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mcc]
_cell_length_a [13.9291]
_cell_length_b [13.9291]
_cell_length_c [8.6211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [192]
_chemical_formula_structural [Si6O13]
_chemical_formula_sum '[Si24 O52]'
_cell_volume [1448.5654]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.1225 0.4553 0.1874 1
O O1 12 0.0000 0.3653 0.2500 1
O O2 12 0.1224 0.4559 0.0000 1
O O3 12 0.1583 0.5791 0.2500 1
O O4 12 0.2098 0.4195 0.2500 1
O O5 4 0.0000 0.0000 0.0715 1
] | 2.085 | 0.341 | 0.4644 | 0.2283 |
MP | CuAg2P2O7 | data_[Cu4Ag8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ag 1.9300 1.6000 1.0867
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 [15.8519]
_cell_length_b [5.7103]
_cell_length_c [8.4026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuAg2P2O7]
_chemical_formula_sum '[Cu4 Ag8 P8 O28]'
_cell_volume [676.8496]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.0000 0.0000 1
Ag Ag1 8 0.2334 0.1385 0.7939 1
P P2 8 0.1003 0.3354 0.3439 1
O O3 8 0.0997 0.2002 0.5028 1
O O4 8 0.1019 0.1698 0.1994 1
O O5 8 0.1804 0.4878 0.9057 1
O O6 4 0.0000 0.4784 0.2500 1
] | 0.472 | 0.0 | 0.1974 | 0.0 |
MP | Li8CoO5F | data_[Li8Co1O5F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2961]
_cell_length_b [5.5537]
_cell_length_c [5.7962]
_cell_angle_alpha [93.8282]
_cell_angle_beta [112.0975]
_cell_angle_gamma [116.1153]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8CoO5F]
_chemical_formula_sum '[Li8 Co1 O5 F1]'
_cell_volume [136.1897]
_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 0.1322 0.2361 0.6646 1
Li Li1 1 0.2591 0.4751 0.3594 1
Li Li2 1 0.2740 0.6684 0.9600 1
Li Li3 1 0.4027 0.8920 0.6378 1
Li Li4 1 0.5712 0.0876 0.3424 1
Li Li5 1 0.7491 0.5128 0.6485 1
Li Li6 1 0.7510 0.3735 0.0350 1
Li Li7 1 0.9017 0.7933 0.3626 1
Co Co8 1 0.9207 0.9556 0.9592 1
O O9 1 0.1109 0.8987 0.7591 1
O O10 1 0.1693 0.7518 0.2385 1
O O11 1 0.4990 0.6043 0.7630 1
O O12 1 0.8119 0.2209 0.7502 1
O O13 1 0.8903 0.1048 0.2415 1
F F14 1 0.5568 0.4252 0.2780 1
] | 0.942 | 0.062 | 0.3041 | 0.0643 |
MP | Lu2MgSe4 | data_[Lu8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3327]
_cell_length_b [8.4890]
_cell_length_c [13.8089]
_cell_angle_alpha [81.0809]
_cell_angle_beta [84.8149]
_cell_angle_gamma [89.9628]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Lu2MgSe4]
_chemical_formula_sum '[Lu8 Mg4 Se16]'
_cell_volume [845.6172]
_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
[
Lu Lu0 2 0.1366 0.6997 0.7009 1
Lu Lu1 2 0.2420 0.8747 0.0002 1
Lu Lu2 2 0.3684 0.5543 0.2983 1
Lu Lu3 2 0.3684 0.0463 0.3005 1
Mg Mg4 2 0.1329 0.1993 0.7022 1
Mg Mg5 2 0.2485 0.3754 0.9982 1
Se Se6 2 0.0988 0.6485 0.8959 1
Se Se7 2 0.1043 0.1543 0.8920 1
Se Se8 2 0.1801 0.7810 0.3757 1
Se Se9 2 0.1879 0.2810 0.3769 1
Se Se10 2 0.3087 0.9742 0.6242 1
Se Se11 2 0.3093 0.4633 0.6250 1
Se Se12 2 0.3988 0.1006 0.1047 1
Se Se13 2 0.4005 0.5968 0.1032 1
] | 2.25 | 0.19 | 0.4815 | 0.1503 |
MP | Ba5Cr3F18 | data_[Ba80Cr48F288]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [20.9541]
_cell_length_b [20.9541]
_cell_length_c [15.6473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Ba5Cr3F18]
_chemical_formula_sum '[Ba80 Cr48 F288]'
_cell_volume [6870.3401]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 16 0.0655 0.1382 0.5224 1
Ba Ba1 16 0.0661 0.3467 0.0076 1
Ba Ba2 16 0.0744 0.3531 0.5028 1
Ba Ba3 16 0.0799 0.1384 0.0053 1
Ba Ba4 16 0.2354 0.2412 0.8712 1
Cr Cr5 16 0.0921 0.2399 0.2614 1
Cr Cr6 16 0.0939 0.2688 0.7381 1
Cr Cr7 8 0.0000 0.0000 0.1183 1
Cr Cr8 8 0.0000 0.0000 0.3446 1
F F9 16 0.0030 0.2665 0.2627 1
F F10 16 0.0044 0.7464 0.5037 1
F F11 16 0.0084 0.4295 0.8205 1
F F12 16 0.0206 0.0618 0.2478 1
F F13 16 0.0248 0.4074 0.3522 1
F F14 16 0.0291 0.4095 0.1604 1
F F15 16 0.0385 0.1056 0.6871 1
F F16 16 0.0660 0.3470 0.6795 1
F F17 16 0.0705 0.1778 0.1723 1
F F18 16 0.0746 0.1748 0.3455 1
F F19 16 0.0933 0.8162 0.4043 1
F F20 16 0.1110 0.2318 0.6258 1
F F21 16 0.1158 0.3026 0.1730 1
F F22 16 0.1200 0.8012 0.9017 1
F F23 16 0.1226 0.6934 0.4488 1
F F24 16 0.1522 0.7446 0.2492 1
F F25 16 0.1804 0.2071 0.2567 1
F F26 16 0.1829 0.7998 0.5179 1
] | 1.457 | 0.0 | 0.3877 | 0.0 |
MP | NaMn3V4O12 | data_[Na1Mn3V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4817]
_cell_length_b [6.4842]
_cell_length_c [6.4907]
_cell_angle_alpha [108.9208]
_cell_angle_beta [110.6846]
_cell_angle_gamma [108.4662]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaMn3V4O12]
_chemical_formula_sum '[Na1 Mn3 V4 O12]'
_cell_volume [210.8120]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.0000 0.5000 0.5000 1
Mn Mn2 1 0.5000 0.0000 0.5000 1
Mn Mn3 1 0.5000 0.5000 0.0000 1
V V4 1 0.0000 0.0000 0.5000 1
V V5 1 0.0000 0.5000 0.0000 1
V V6 1 0.5000 0.0000 0.0000 1
V V7 1 0.5000 0.5000 0.5000 1
O O8 2 0.1286 0.8213 0.3118 1
O O9 2 0.1826 0.6819 0.8664 1
O O10 2 0.1972 0.3256 0.5064 1
O O11 2 0.2896 0.4859 0.1836 1
O O12 2 0.3115 0.1099 0.8203 1
O O13 2 0.4874 0.1851 0.3134 1
] | 0.145 | 0.04 | 0.0853 | 0.0456 |
MP | SrMg2N2 | data_[Sr1Mg2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6436]
_cell_length_b [3.6436]
_cell_length_c [6.3998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SrMg2N2]
_chemical_formula_sum '[Sr1 Mg2 N2]'
_cell_volume [73.5796]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.5000 1
Mg Mg1 2 0.3333 0.6667 0.8686 1
N N2 2 0.3333 0.6667 0.2205 1
] | 1.692 | 0.0 | 0.4189 | 0.0 |
MP | CsAuO2 | data_[Cs4Au4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.3460]
_cell_length_b [12.6321]
_cell_length_c [6.1615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsAuO2]
_chemical_formula_sum '[Cs4 Au4 O8]'
_cell_volume [416.0919]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.3086 0.7500 1
Au Au1 4 0.0000 0.0021 0.7500 1
O O2 8 0.0000 0.1062 0.0040 1
] | 1.522 | 0.0 | 0.3967 | 0.0 |
MP | Li32Mn11Cr5O48 | data_[Li64Mn22Cr10O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0227]
_cell_length_b [8.6652]
_cell_length_c [38.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li32Mn11Cr5O48]
_chemical_formula_sum '[Li64 Mn22 Cr10 O96]'
_cell_volume [1667.9488]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0600 0.5620 0.1874 1
Li Li1 4 0.0616 0.7243 0.6873 1
Li Li2 4 0.0622 0.2245 0.1872 1
Li Li3 4 0.0626 0.4017 0.6875 1
Li Li4 4 0.0634 0.0613 0.6874 1
Li Li5 4 0.0650 0.9007 0.1875 1
Li Li6 4 0.1242 0.0640 0.8750 1
Li Li7 4 0.1249 0.5624 0.3750 1
Li Li8 4 0.1839 0.4001 0.0623 1
Li Li9 4 0.1860 0.9000 0.5624 1
Li Li10 4 0.1872 0.0629 0.0625 1
Li Li11 4 0.1878 0.5635 0.5625 1
Li Li12 4 0.1891 0.2245 0.5627 1
Li Li13 4 0.1908 0.7244 0.0626 1
Li Li14 4 0.2475 0.5624 0.7500 1
Li Li15 2 0.0000 0.0632 0.5000 1
Li Li16 2 0.0000 0.5626 0.0000 1
Mn Mn17 4 0.1247 0.3954 0.8751 1
Mn Mn18 4 0.1249 0.2297 0.3750 1
Mn Mn19 4 0.1251 0.8955 0.3750 1
Mn Mn20 4 0.2495 0.8957 0.7500 1
Mn Mn21 2 0.0000 0.2295 0.0000 1
Mn Mn22 2 0.0000 0.7291 0.5000 1
Mn Mn23 2 0.0000 0.8954 0.0000 1
Cr Cr24 4 0.1239 0.7327 0.8751 1
Cr Cr25 4 0.2461 0.2308 0.7500 1
Cr Cr26 2 0.0000 0.3940 0.5000 1
O O27 4 0.0064 0.5626 0.0964 1
O O28 4 0.0084 0.0626 0.5965 1
O O29 4 0.0395 0.2417 0.0966 1
O O30 4 0.0450 0.7410 0.5970 1
O O31 4 0.0450 0.3839 0.5970 1
O O32 4 0.0454 0.8826 0.0970 1
O O33 4 0.0771 0.3853 0.7782 1
O O34 4 0.0788 0.8820 0.2779 1
O O35 4 0.0796 0.2417 0.2780 1
O O36 4 0.0824 0.7418 0.7783 1
O O37 4 0.1153 0.5605 0.2788 1
O O38 4 0.1199 0.0631 0.7785 1
O O39 4 0.1335 0.0625 0.9715 1
O O40 4 0.1348 0.5643 0.4713 1
O O41 4 0.1674 0.8834 0.4718 1
O O42 4 0.1702 0.7411 0.9719 1
O O43 4 0.1702 0.3839 0.9720 1
O O44 4 0.1714 0.2423 0.4719 1
O O45 4 0.2045 0.3819 0.1529 1
O O46 4 0.2047 0.2415 0.6530 1
O O47 4 0.2048 0.8839 0.6530 1
O O48 4 0.2100 0.7418 0.1532 1
O O49 4 0.2419 0.5626 0.6535 1
O O50 4 0.2419 0.0617 0.1535 1
] | 1.161 | 0.027 | 0.3427 | 0.0335 |
MP | Cs3GeAsSe5 | data_[Cs12Ge4As4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9355]
_cell_length_b [9.8460]
_cell_length_c [20.2566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3GeAsSe5]
_chemical_formula_sum '[Cs12 Ge4 As4 Se20]'
_cell_volume [1542.6840]
_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 0.0858 0.1992 0.9581 1
Cs Cs1 4 0.1579 0.0604 0.7385 1
Cs Cs2 4 0.3833 0.7106 0.9143 1
Ge Ge3 4 0.4252 0.7092 0.1294 1
As As4 4 0.3290 0.0416 0.2004 1
Se Se5 4 0.0607 0.1161 0.1366 1
Se Se6 4 0.2497 0.5402 0.0694 1
Se Se7 4 0.2892 0.1139 0.3155 1
Se Se8 4 0.2969 0.7060 0.7224 1
Se Se9 4 0.4816 0.5960 0.5723 1
] | 1.842 | 0.0 | 0.4371 | 0.0 |
MP | Li9La12(SnO6)8 | data_[Li18La24Sn16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [13.2549]
_cell_length_b [13.2549]
_cell_length_c [12.8867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Li9La12(SnO6)8]
_chemical_formula_sum '[Li18 La24 Sn16 O96]'
_cell_volume [2264.0910]
_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 8 0.1255 0.7510 0.1238 1
Li Li1 8 0.1262 0.2490 0.6232 1
Li Li2 2 0.0000 0.5000 0.7500 1
La La3 8 0.1229 0.2490 0.1249 1
La La4 8 0.1236 0.7453 0.6240 1
La La5 4 0.0000 0.0000 0.2503 1
La La6 4 0.0000 0.5000 0.0021 1
Sn Sn7 8 0.0004 0.2503 0.3756 1
Sn Sn8 8 0.0038 0.2551 0.8761 1
O O9 8 0.0237 0.8080 0.2270 1
O O10 8 0.0237 0.6932 0.0259 1
O O11 8 0.0237 0.1940 0.7275 1
O O12 8 0.0255 0.3062 0.5244 1
O O13 8 0.0555 0.3996 0.8494 1
O O14 8 0.0590 0.8891 0.8940 1
O O15 8 0.0613 0.6079 0.3523 1
O O16 8 0.0621 0.1074 0.3959 1
O O17 8 0.1457 0.7283 0.8230 1
O O18 8 0.1473 0.7704 0.4274 1
O O19 8 0.1481 0.2696 0.3225 1
O O20 8 0.1493 0.2254 0.9288 1
] | 0.002 | 0.193 | 0.0029 | 0.152 |
MP | CaB2(H2O3)2 | data_[Ca4B8H16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1346]
_cell_length_b [9.7686]
_cell_length_c [4.4276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaB2(H2O3)2]
_chemical_formula_sum '[Ca4 B8 H16 O24]'
_cell_volume [438.2620]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2078 0.7500 1
B B1 8 0.2089 0.0676 0.3111 1
H H2 8 0.1152 0.4755 0.8704 1
H H3 8 0.2031 0.2747 0.2162 1
O O4 8 0.1420 0.4170 0.6984 1
O O5 8 0.1431 0.1965 0.2017 1
O O6 8 0.1674 0.0488 0.6241 1
] | 5.555 | 0.015 | 0.6996 | 0.021 |
MP | NaNd(SO4)2 | data_[Na2Nd2S4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4159]
_cell_length_b [6.7337]
_cell_length_c [7.0695]
_cell_angle_alpha [86.5766]
_cell_angle_beta [88.8102]
_cell_angle_gamma [78.8043]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaNd(SO4)2]
_chemical_formula_sum '[Na2 Nd2 S4 O16]'
_cell_volume [299.0603]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0884 0.7231 0.6550 1
Nd Nd1 2 0.3783 0.7713 0.1753 1
S S2 2 0.1236 0.2047 0.8390 1
S S3 2 0.3955 0.2946 0.3209 1
O O4 2 0.0143 0.1312 0.6814 1
O O5 2 0.0412 0.7394 0.0118 1
O O6 2 0.2292 0.4738 0.3617 1
O O7 2 0.2298 0.3756 0.7788 1
O O8 2 0.2944 0.1190 0.2947 1
O O9 2 0.3038 0.0414 0.9112 1
O O10 2 0.4422 0.7547 0.5275 1
O O11 2 0.4956 0.6421 0.8578 1
] | 5.694 | 0.013 | 0.7058 | 0.0188 |
MP | Ca2MnP2(H2O5)2 | data_[Ca2Mn1P2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [P-1]
_cell_length_a [5.5728]
_cell_length_b [5.8482]
_cell_length_c [6.6402]
_cell_angle_alpha [90.1470]
_cell_angle_beta [102.4756]
_cell_angle_gamma [108.8014]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2MnP2(H2O5)2]
_chemical_formula_sum '[Ca2 Mn1 P2 H4 O10]'
_cell_volume [199.4165]
_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 2 0.3351 0.6029 0.2338 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
P P2 2 0.3517 0.7530 0.7672 1
H H3 2 0.0807 0.2840 0.6576 1
H H4 2 0.1891 0.9291 0.4368 1
O O5 2 0.0682 0.8423 0.3022 1
O O6 2 0.1231 0.6931 0.8826 1
O O7 2 0.3024 0.5416 0.6016 1
O O8 2 0.3830 0.9954 0.6702 1
O O9 2 0.3966 0.2461 0.0708 1
] | 4.13 | 0.003 | 0.6256 | 0.0058 |
MP | Dy7(CuTe4)3 | data_[Dy7Cu3Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4543]
_cell_length_b [7.4571]
_cell_length_c [14.3152]
_cell_angle_alpha [94.8971]
_cell_angle_beta [95.0252]
_cell_angle_gamma [119.0735]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy7(CuTe4)3]
_chemical_formula_sum '[Dy7 Cu3 Te12]'
_cell_volume [685.2854]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0899 0.7579 0.2523 1
Dy Dy1 1 0.2462 0.9071 0.7453 1
Dy Dy2 1 0.3323 0.6645 0.9971 1
Dy Dy3 1 0.4164 0.4182 0.2529 1
Dy Dy4 1 0.5780 0.5829 0.7458 1
Dy Dy5 1 0.7456 0.0746 0.2516 1
Dy Dy6 1 0.9219 0.2574 0.7463 1
Cu Cu7 1 0.4758 0.1437 0.4289 1
Cu Cu8 1 0.8110 0.8099 0.4286 1
Cu Cu9 1 0.8594 0.5255 0.5758 1
Te Te10 1 0.0399 0.3759 0.1250 1
Te Te11 1 0.1263 0.1367 0.3839 1
Te Te12 1 0.2093 0.5358 0.6162 1
Te Te13 1 0.2932 0.2888 0.8751 1
Te Te14 1 0.3759 0.0447 0.1245 1
Te Te15 1 0.4556 0.7888 0.3854 1
Te Te16 1 0.5343 0.2020 0.6187 1
Te Te17 1 0.6269 0.9608 0.8754 1
Te Te18 1 0.7087 0.7039 0.1250 1
Te Te19 1 0.8050 0.4590 0.3824 1
Te Te20 1 0.8700 0.8786 0.6186 1
Te Te21 1 0.9550 0.6264 0.8752 1
] | 0.323 | 0.013 | 0.1524 | 0.0188 |
MP | CsCuO | data_[Cs4Cu4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.0962]
_cell_length_b [10.3415]
_cell_length_c [5.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsCuO]
_chemical_formula_sum '[Cs4 Cu4 O4]'
_cell_volume [318.1759]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.1795 0.7500 1
Cu Cu1 4 0.0000 0.5000 0.0000 1
O O2 4 0.0000 0.3704 0.2500 1
] | 1.123 | 0.0 | 0.3364 | 0.0 |
MP | K2HgHCl4 | data_[K4Hg2H2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.8615]
_cell_length_b [12.0072]
_cell_length_c [4.5632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [K2HgHCl4]
_chemical_formula_sum '[K4 Hg2 H2 Cl8]'
_cell_volume [430.7384]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0941 0.3191 0.0000 1
Hg Hg1 2 0.0000 0.0000 0.5000 1
H H2 2 0.0000 0.5000 0.5000 1
Cl Cl3 4 0.1203 0.8095 0.5000 1
Cl Cl4 4 0.2278 0.0591 0.0000 1
] | 2.153 | 0.312 | 0.4716 | 0.2146 |
MP | LaTa7O19 | data_[La2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.3007]
_cell_length_b [6.3007]
_cell_length_c [20.1960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [LaTa7O19]
_chemical_formula_sum '[La2 Ta14 O38]'
_cell_volume [694.3523]
_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 2 0.0000 0.0000 0.0000 1
Ta Ta1 12 0.0257 0.3351 0.1561 1
Ta Ta2 2 0.3333 0.6667 0.5000 1
O O3 12 0.0977 0.3876 0.0572 1
O O4 12 0.4217 0.0887 0.6534 1
O O5 6 0.0411 0.2928 0.2500 1
O O6 4 0.0000 0.0000 0.1328 1
O O7 4 0.3333 0.6667 0.1674 1
] | 3.112 | 0.0 | 0.5569 | 0.0 |
MP | CaTeO3 | data_[Ca6Te6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.7703]
_cell_length_b [5.7482]
_cell_length_c [11.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaTeO3]
_chemical_formula_sum '[Ca6 Te6 O18]'
_cell_volume [542.8141]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0033 0.8330 0.1315 1
Ca Ca1 2 0.0193 0.7615 0.6185 1
Ca Ca2 2 0.2999 0.8153 0.9521 1
Te Te3 2 0.2526 0.3265 0.1721 1
Te Te4 2 0.3006 0.7377 0.4748 1
Te Te5 2 0.3224 0.2543 0.7544 1
O O6 2 0.0795 0.2211 0.2197 1
O O7 2 0.1501 0.5591 0.0520 1
O O8 2 0.1509 0.0622 0.7620 1
O O9 2 0.1692 0.9786 0.4977 1
O O10 2 0.1787 0.5054 0.5186 1
O O11 2 0.2088 0.0904 0.0494 1
O O12 2 0.2328 0.5270 0.7988 1
O O13 2 0.2357 0.7048 0.3017 1
O O14 2 0.4691 0.1430 0.9092 1
] | 3.299 | 0.016 | 0.5709 | 0.0221 |
MP | MgB4O7 | data_[Mg8B32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.1191]
_cell_length_b [8.7341]
_cell_length_c [13.8983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [MgB4O7]
_chemical_formula_sum '[Mg8 B32 O56]'
_cell_volume [985.5802]
_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
[
Mg Mg0 8 0.1209 0.1017 0.1125 1
B B1 8 0.0161 0.5764 0.1661 1
B B2 8 0.0364 0.1626 0.7645 1
B B3 8 0.0690 0.7037 0.5672 1
B B4 8 0.1774 0.1370 0.4651 1
O O5 8 0.0119 0.6024 0.6476 1
O O6 8 0.0327 0.1805 0.2472 1
O O7 8 0.0770 0.2422 0.9962 1
O O8 8 0.0888 0.0670 0.6941 1
O O9 8 0.1351 0.0507 0.3885 1
O O10 8 0.1402 0.6594 0.1082 1
O O11 8 0.1759 0.6042 0.5117 1
] | 5.938 | 0.0 | 0.7164 | 0.0 |
MP | Rb2Cu2(MoO4)3 | data_[Rb16Cu16Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [28.0447]
_cell_length_b [5.1618]
_cell_length_c [19.5635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2Cu2(MoO4)3]
_chemical_formula_sum '[Rb16 Cu16 Mo24 O96]'
_cell_volume [2705.8079]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1808 0.3031 0.2734 1
Rb Rb1 4 0.0000 0.2040 0.2500 1
Rb Rb2 4 0.2500 0.2500 0.0000 1
Cu Cu3 8 0.0772 0.2374 0.4522 1
Cu Cu4 8 0.0996 0.2634 0.0467 1
Mo Mo5 8 0.0168 0.2348 0.5735 1
Mo Mo6 8 0.1137 0.2627 0.8645 1
Mo Mo7 8 0.1833 0.2512 0.6105 1
O O8 8 0.0037 0.4534 0.8735 1
O O9 8 0.0420 0.0565 0.9826 1
O O10 8 0.0543 0.4358 0.5262 1
O O11 8 0.0546 0.0128 0.6324 1
O O12 8 0.0825 0.4199 0.7838 1
O O13 8 0.0834 0.0495 0.3700 1
O O14 8 0.1174 0.4665 0.9438 1
O O15 8 0.1410 0.0325 0.5458 1
O O16 8 0.1521 0.4408 0.1173 1
O O17 8 0.1753 0.2069 0.8618 1
O O18 8 0.2048 0.1232 0.6982 1
O O19 8 0.2364 0.2979 0.5811 1
] | 0.555 | 0.056 | 0.2195 | 0.0594 |
MP | Mn2OF3 | data_[Mn20O10F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [15.8529]
_cell_length_b [7.0504]
_cell_length_c [6.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Mn2OF3]
_chemical_formula_sum '[Mn20 O10 F30]'
_cell_volume [754.4922]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1000 0.0000 0.5002 1
Mn Mn1 4 0.1995 0.0000 0.9620 1
Mn Mn2 4 0.3003 0.0000 0.4931 1
Mn Mn3 4 0.3998 0.0000 0.0269 1
Mn Mn4 2 0.0000 0.0000 0.0361 1
Mn Mn5 2 0.5000 0.0000 0.4977 1
O O6 4 0.2004 0.0000 0.6636 1
O O7 4 0.4001 0.0000 0.3234 1
O O8 2 0.0000 0.0000 0.3346 1
F F9 8 0.0998 0.2037 0.9997 1
F F10 8 0.3004 0.2023 0.9939 1
F F11 4 0.1993 0.0000 0.2780 1
F F12 4 0.4045 0.0000 0.7080 1
F F13 4 0.5000 0.1950 0.0137 1
F F14 2 0.0000 0.0000 0.7194 1
] | 0.063 | 0.05 | 0.0451 | 0.0544 |
MP | CsLaNb2O7 | data_[Cs1La1Nb2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9521]
_cell_length_b [3.9521]
_cell_length_c [11.5038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CsLaNb2O7]
_chemical_formula_sum '[Cs1 La1 Nb2 O7]'
_cell_volume [179.6799]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1
La La1 1 0.0000 0.0000 0.0000 1
Nb Nb2 2 0.5000 0.5000 0.1982 1
O O3 4 0.0000 0.5000 0.1610 1
O O4 2 0.5000 0.5000 0.3554 1
O O5 1 0.5000 0.5000 0.0000 1
] | 1.441 | 0.033 | 0.3854 | 0.0392 |
MP | NdTa7O19 | data_[Nd2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.2908]
_cell_length_b [6.2908]
_cell_length_c [20.1539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [NdTa7O19]
_chemical_formula_sum '[Nd2 Ta14 O38]'
_cell_volume [690.7126]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Ta Ta1 12 0.0259 0.3347 0.6559 1
Ta Ta2 2 0.3333 0.6667 0.5000 1
O O3 12 0.0977 0.3845 0.5568 1
O O4 12 0.4216 0.0884 0.1533 1
O O5 6 0.0416 0.2919 0.7500 1
O O6 4 0.0000 0.0000 0.1320 1
O O7 4 0.3333 0.6667 0.6671 1
] | 3.161 | 0.005 | 0.5607 | 0.0088 |
MP | KErP4(H2O9)2 | data_[K4Er4P16H16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
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/c]
_cell_length_a [8.9168]
_cell_length_b [11.8551]
_cell_length_c [15.1183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KErP4(H2O9)2]
_chemical_formula_sum '[K4 Er4 P16 H16 O72]'
_cell_volume [1596.2947]
_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 0.0000 0.4821 0.7500 1
Er Er1 4 0.0000 0.0793 0.2500 1
P P2 8 0.1054 0.1229 0.9135 1
P P3 8 0.2018 0.0179 0.5728 1
H H4 8 0.1089 0.3308 0.5872 1
H H5 8 0.1332 0.3425 0.3916 1
O O6 8 0.0595 0.0930 0.5503 1
O O7 8 0.0814 0.2537 0.3303 1
O O8 8 0.0846 0.1610 0.3820 1
O O9 8 0.1002 0.3163 0.6507 1
O O10 8 0.1276 0.2471 0.9156 1
O O11 8 0.1285 0.0555 0.8307 1
O O12 8 0.1581 0.4076 0.4379 1
O O13 8 0.1938 0.0362 0.1624 1
O O14 8 0.2113 0.0682 0.9938 1
] | 0.309 | 0.185 | 0.1478 | 0.1474 |
MP | HoC3S3(O2F)9 | data_[Ho2C6S6O36F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [14.0121]
_cell_length_b [14.0121]
_cell_length_c [7.6013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [HoC3S3(O2F)9]
_chemical_formula_sum '[Ho2 C6 S6 O36 F18]'
_cell_volume [1292.4803]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.3333 0.6667 0.2500 1
C C1 6 0.0066 0.2287 0.7500 1
S S2 6 0.0609 0.3808 0.7500 1
O O3 12 0.0179 0.4030 0.5892 1
O O4 12 0.2137 0.6626 0.0393 1
O O5 6 0.1607 0.5116 0.2500 1
O O6 6 0.1811 0.4321 0.7500 1
F F7 12 0.0425 0.2003 0.6054 1
F F8 6 0.1046 0.8246 0.2500 1
] | 0.027 | 0.898 | 0.0232 | 0.4265 |
MP | NaCa5ScZn5(SiO3)12 | data_[Na2Ca10Sc2Zn10Si24O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.9862]
_cell_length_b [9.0121]
_cell_length_c [15.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9588]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaCa5ScZn5(SiO3)12]
_chemical_formula_sum '[Na2 Ca10 Sc2 Zn10 Si24 O72]'
_cell_volume [1381.7581]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.6988 0.0000 1
Ca Ca1 4 0.0002 0.3029 0.1689 1
Ca Ca2 4 0.0019 0.7013 0.6648 1
Ca Ca3 2 0.0000 0.2989 0.5000 1
Sc Sc4 2 0.0000 0.0844 0.0000 1
Zn Zn5 4 0.0007 0.0948 0.6678 1
Zn Zn6 4 0.0010 0.8948 0.8325 1
Zn Zn7 2 0.0000 0.9088 0.5000 1
Si Si8 4 0.2092 0.4080 0.0053 1
Si Si9 4 0.2116 0.5895 0.8371 1
Si Si10 4 0.2128 0.4102 0.3378 1
Si Si11 4 0.2131 0.5939 0.5051 1
Si Si12 4 0.2133 0.5960 0.1705 1
Si Si13 4 0.2141 0.4054 0.6709 1
O O14 4 0.1166 0.0882 0.8000 1
O O15 4 0.1167 0.9100 0.2995 1
O O16 4 0.1176 0.0912 0.4647 1
O O17 4 0.1177 0.9120 0.6319 1
O O18 4 0.1185 0.0902 0.1311 1
O O19 4 0.1212 0.9135 0.9654 1
O O20 4 0.1319 0.2506 0.9759 1
O O21 4 0.1383 0.7504 0.4745 1
O O22 4 0.1387 0.2532 0.3068 1
O O23 4 0.1397 0.2491 0.6396 1
O O24 4 0.1401 0.7472 0.8059 1
O O25 4 0.1461 0.7562 0.1427 1
O O26 4 0.1493 0.4801 0.0845 1
O O27 4 0.1496 0.4828 0.4165 1
O O28 4 0.1497 0.4799 0.7485 1
O O29 4 0.1498 0.5219 0.2497 1
O O30 4 0.1498 0.5183 0.5831 1
O O31 4 0.1499 0.5127 0.9144 1
] | 4.136 | 0.037 | 0.626 | 0.0429 |
MP | Li2Fe4Si4O13 | data_[Li4Fe8Si8O26]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9220]
_cell_length_b [7.9202]
_cell_length_c [10.2228]
_cell_angle_alpha [110.3208]
_cell_angle_beta [90.3844]
_cell_angle_gamma [100.8734]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe4Si4O13]
_chemical_formula_sum '[Li4 Fe8 Si8 O26]'
_cell_volume [514.5509]
_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 0.2220 0.4003 0.8802 1
Li Li1 2 0.2501 0.4197 0.4159 1
Fe Fe2 2 0.0781 0.8053 0.3930 1
Fe Fe3 2 0.0825 0.8102 0.0010 1
Fe Fe4 2 0.4238 0.1908 0.6144 1
Fe Fe5 2 0.4281 0.1931 0.9946 1
Si Si6 2 0.0757 0.9092 0.7221 1
Si Si7 2 0.2687 0.5822 0.1757 1
Si Si8 2 0.2832 0.6005 0.7061 1
Si Si9 2 0.3737 0.0995 0.2782 1
O O10 2 0.0927 0.6910 0.1538 1
O O11 2 0.1295 0.0267 0.6183 1
O O12 2 0.1373 0.7080 0.6498 1
O O13 2 0.1380 0.0052 0.8885 1
O O14 2 0.1611 0.1610 0.2978 1
O O15 2 0.2173 0.3655 0.0681 1
O O16 2 0.2287 0.3810 0.6109 1
O O17 2 0.2615 0.6159 0.3464 1
O O18 2 0.2827 0.6504 0.8737 1
O O19 2 0.3958 0.9991 0.1136 1
O O20 2 0.3970 0.0002 0.3904 1
O O21 2 0.4984 0.6842 0.6605 1
O O22 2 0.4998 0.6751 0.1609 1
] | 2.937 | 0.034 | 0.5432 | 0.0402 |
MP | Na2CdSnS4 | data_[Na4Cd2Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.0036]
_cell_length_b [10.4983]
_cell_length_c [6.4667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.7954]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na2CdSnS4]
_chemical_formula_sum '[Na4 Cd2 Sn2 S8]'
_cell_volume [441.2067]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5240 0.5000 1
Na Na1 2 0.0000 0.7777 0.0000 1
Cd Cd2 2 0.0000 0.0112 0.5000 1
Sn Sn3 2 0.0000 0.2613 0.0000 1
S S4 4 0.2115 0.1357 0.9719 1
S S5 4 0.2296 0.3837 0.4403 1
] | 1.925 | 0.002 | 0.4467 | 0.0042 |
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