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 | HoAl3(BO3)4 | data_[Ho4Al12B16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2574]
_cell_length_b [9.3689]
_cell_length_c [11.1271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [HoAl3(BO3)4]
_chemical_formula_sum '[Ho4 Al12 B16 O48]'
_cell_volume [736.5537]
_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
[
Ho Ho0 4 0.0000 0.0358 0.2500 1
Al Al1 8 0.0550 0.2484 0.5280 1
Al Al2 4 0.0000 0.4120 0.7500 1
B B3 8 0.1947 0.3127 0.2227 1
B B4 8 0.2496 0.4721 0.9968 1
O O5 8 0.0607 0.2363 0.1402 1
O O6 8 0.0920 0.0948 0.9324 1
O O7 8 0.0982 0.3965 0.9275 1
O O8 8 0.1584 0.2644 0.7044 1
O O9 8 0.1927 0.4578 0.2404 1
O O10 8 0.2487 0.3797 0.5019 1
] | 5.467 | 0.004 | 0.6956 | 0.0073 |
MP | CsRb2YCl6 | data_[Cs4Rb8Y4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8129]
_cell_length_b [11.8129]
_cell_length_c [11.8129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsRb2YCl6]
_chemical_formula_sum '[Cs4 Rb8 Y4 Cl24]'
_cell_volume [1648.4298]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.5000 1
Rb Rb1 8 0.2500 0.2500 0.2500 1
Y Y2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2236 1
] | 4.423 | 0.083 | 0.6426 | 0.0805 |
MP | Cs3AlTe3 | data_[Cs12Al4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2737]
_cell_length_b [14.7607]
_cell_length_c [12.1214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.4759]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3AlTe3]
_chemical_formula_sum '[Cs12 Al4 Te12]'
_cell_volume [1334.2144]
_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 0.1266 0.1892 0.4135 1
Cs Cs1 4 0.3530 0.5816 0.1124 1
Cs Cs2 4 0.3770 0.6249 0.5145 1
Al Al3 4 0.0671 0.5592 0.6587 1
Te Te4 4 0.1135 0.0575 0.7370 1
Te Te5 4 0.1420 0.1066 0.1117 1
Te Te6 4 0.3512 0.6658 0.8059 1
] | 2.159 | 0.0 | 0.4722 | 0.0 |
MP | Li2CoPHO5 | data_[Li4Co2P2H2O10]
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
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 [5.3757]
_cell_length_b [5.5114]
_cell_length_c [7.5204]
_cell_angle_alpha [109.1349]
_cell_angle_beta [109.8869]
_cell_angle_gamma [94.0065]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CoPHO5]
_chemical_formula_sum '[Li4 Co2 P2 H2 O10]'
_cell_volume [193.7788]
_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 0.2275 0.6069 0.2982 1
Li Li1 2 0.4830 0.8671 0.1589 1
Co Co2 1 0.0000 0.0000 0.0000 1
Co Co3 1 0.0000 0.0000 0.5000 1
P P4 2 0.3290 0.6231 0.7567 1
H H5 2 0.3041 0.1023 0.3686 1
O O6 2 0.1186 0.6479 0.8570 1
O O7 2 0.1652 0.9446 0.2742 1
O O8 2 0.2644 0.7509 0.5932 1
O O9 2 0.3491 0.3302 0.6643 1
O O10 2 0.3890 0.2260 0.0750 1
] | 2.84 | 0.061 | 0.5353 | 0.0635 |
MP | Cu2Te2Br2O5 | data_[Cu4Te4Br4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [7.9817]
_cell_length_b [7.9817]
_cell_length_c [6.4225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Cu2Te2Br2O5]
_chemical_formula_sum '[Cu4 Te4 Br4 O10]'
_cell_volume [409.1638]
_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
[
Cu Cu0 4 0.2758 0.4655 0.1531 1
Te Te1 4 0.1806 0.3638 0.6344 1
Br Br2 4 0.0847 0.2347 0.1868 1
O O3 4 0.2417 0.5356 0.4410 1
O O4 4 0.3310 0.4299 0.8583 1
O O5 2 0.0000 0.5000 0.7587 1
] | 0.06 | 0.019 | 0.0434 | 0.0254 |
MP | CaSbPd2 | data_[Ca2Sb2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.9371]
_cell_length_b [12.0160]
_cell_length_c [17.1569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaSbPd2]
_chemical_formula_sum '[Ca2 Sb2 Pd4]'
_cell_volume [2048.6154]
_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 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2460 0.0000 0.0000 1
] | 0.025 | 1.982 | 0.0219 | 0.6536 |
MP | Mg30VBiO32 | data_[Mg30V1Bi1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6135]
_cell_length_b [8.6135]
_cell_length_c [8.6956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30VBiO32]
_chemical_formula_sum '[Mg30 V1 Bi1 O32]'
_cell_volume [645.1473]
_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 8 0.0000 0.2562 0.2440 1
Mg Mg1 8 0.2510 0.5000 0.2490 1
Mg Mg2 4 0.2513 0.2513 0.0000 1
Mg Mg3 4 0.2566 0.2566 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.5000 0.5000 0.0000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
V V8 1 0.0000 0.0000 0.0000 1
Bi Bi9 1 0.0000 0.0000 0.5000 1
O O10 8 0.2493 0.2493 0.2508 1
O O11 4 0.0000 0.2570 0.0000 1
O O12 4 0.0000 0.2701 0.5000 1
O O13 4 0.0000 0.5000 0.2476 1
O O14 4 0.2506 0.5000 0.0000 1
O O15 4 0.2528 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2340 1
O O17 2 0.5000 0.5000 0.2500 1
] | 0.014 | 0.101 | 0.0138 | 0.0936 |
MP | CoH9C6(S2O)3 | data_[Co4H36C24S24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
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 [P2_1/c]
_cell_length_a [9.6628]
_cell_length_b [13.6306]
_cell_length_c [12.8104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH9C6(S2O)3]
_chemical_formula_sum '[Co4 H36 C24 S24 O12]'
_cell_volume [1459.9595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.4092 0.5097 0.7341 1
H H1 4 0.0476 0.6349 0.9727 1
H H2 4 0.0607 0.0386 0.3037 1
H H3 4 0.0744 0.7500 0.9177 1
H H4 4 0.0867 0.6304 0.2199 1
H H5 4 0.1301 0.5382 0.3332 1
H H6 4 0.1822 0.1572 0.8770 1
H H7 4 0.2462 0.6749 0.0132 1
H H8 4 0.2568 0.2283 0.4541 1
H H9 4 0.3837 0.1947 0.9228 1
C C10 4 0.0670 0.5541 0.2362 1
C C11 4 0.1268 0.6982 0.9932 1
C C12 4 0.2300 0.6763 0.6427 1
C C13 4 0.2608 0.2195 0.8905 1
C C14 4 0.2717 0.1556 0.2636 1
C C15 4 0.2775 0.0079 0.7079 1
S S16 4 0.2042 0.0974 0.1299 1
S S17 4 0.2620 0.6205 0.7709 1
S S18 4 0.3260 0.6188 0.5800 1
S S19 4 0.3523 0.0838 0.6440 1
S S20 4 0.4184 0.5678 0.3112 1
S S21 4 0.4329 0.0992 0.3770 1
O O22 4 0.1232 0.0113 0.6754 1
O O23 4 0.1388 0.7442 0.1004 1
O O24 4 0.1975 0.2348 0.2723 1
] | 2.462 | 0.241 | 0.502 | 0.1786 |
MP | Hf8Mg(N2O)4 | data_[Hf8Mg1N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4154]
_cell_length_b [5.5281]
_cell_length_c [10.4291]
_cell_angle_alpha [83.1431]
_cell_angle_beta [87.8161]
_cell_angle_gamma [62.1418]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf8Mg(N2O)4]
_chemical_formula_sum '[Hf8 Mg1 N8 O4]'
_cell_volume [274.0007]
_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
[
Hf Hf0 1 0.1157 0.7690 0.2193 1
Hf Hf1 1 0.1586 0.6928 0.5191 1
Hf Hf2 1 0.4606 0.0894 0.2852 1
Hf Hf3 1 0.4671 0.1787 0.9842 1
Hf Hf4 1 0.5054 0.9988 0.6868 1
Hf Hf5 1 0.8127 0.4859 0.0682 1
Hf Hf6 1 0.8280 0.3021 0.7551 1
Hf Hf7 1 0.8305 0.3391 0.4543 1
Mg Mg8 1 0.1613 0.7781 0.9158 1
N N9 1 0.1260 0.0393 0.5984 1
N N10 1 0.1384 0.4326 0.3667 1
N N11 1 0.1711 0.1061 0.1264 1
N N12 1 0.5162 0.3542 0.6096 1
N N13 1 0.5898 0.5056 0.9057 1
N N14 1 0.7432 0.8581 0.1277 1
N N15 1 0.7616 0.9810 0.8370 1
N N16 1 0.8508 0.0172 0.3695 1
O O17 1 0.2252 0.1172 0.8429 1
O O18 1 0.4589 0.7262 0.3764 1
O O19 1 0.4919 0.4172 0.1598 1
O O20 1 0.8297 0.6460 0.6166 1
] | 0.173 | 0.225 | 0.0972 | 0.17 |
MP | Pb2CO3F2 | data_[Pb8C4O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.1746]
_cell_length_b [8.3898]
_cell_length_c [7.0014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Pb2CO3F2]
_chemical_formula_sum '[Pb8 C4 O12 F8]'
_cell_volume [480.1794]
_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 0.1834 0.1588 0.0533 1
C C1 4 0.0000 0.4804 0.7500 1
O O2 8 0.1299 0.4424 0.1942 1
O O3 4 0.0000 0.3254 0.7500 1
F F4 8 0.1128 0.1134 0.3990 1
] | 3.476 | 0.002 | 0.5835 | 0.0042 |
MP | Ho4MgS7 | data_[Ho8Mg2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.5729]
_cell_length_b [3.7936]
_cell_length_c [11.4562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ho4MgS7]
_chemical_formula_sum '[Ho8 Mg2 S14]'
_cell_volume [528.0667]
_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 0.0003 0.0000 0.0052 1
Ho Ho1 2 0.1934 0.5000 0.8021 1
Ho Ho2 2 0.3071 0.0000 0.2036 1
Ho Ho3 2 0.3863 0.5000 0.5681 1
Mg Mg4 2 0.1144 0.0000 0.4216 1
S S5 2 0.0049 0.5000 0.4982 1
S S6 2 0.0380 0.0000 0.7849 1
S S7 2 0.1610 0.5000 0.0505 1
S S8 2 0.2335 0.5000 0.3526 1
S S9 2 0.2568 0.0000 0.6411 1
S S10 2 0.3404 0.0000 0.9486 1
S S11 2 0.4639 0.5000 0.2234 1
] | 1.073 | 0.021 | 0.3278 | 0.0275 |
MP | Rb8Th(MoO4)6 | data_[Rb32Th4Mo24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Th 1.3000 1.8000 1.0800
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 [10.9579]
_cell_length_b [18.4092]
_cell_length_c [15.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb8Th(MoO4)6]
_chemical_formula_sum '[Rb32 Th4 Mo24 O96]'
_cell_volume [3003.8558]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0797 0.2476 0.0468 1
Rb Rb1 8 0.1019 0.4209 0.5455 1
Rb Rb2 8 0.1083 0.0765 0.5503 1
Rb Rb3 4 0.0000 0.0857 0.2500 1
Rb Rb4 4 0.0000 0.4105 0.2500 1
Th Th5 4 0.0000 0.2695 0.7500 1
Mo Mo6 8 0.1908 0.4068 0.8543 1
Mo Mo7 8 0.2012 0.0860 0.8424 1
Mo Mo8 8 0.2084 0.2490 0.3489 1
O O9 8 0.1178 0.1748 0.8297 1
O O10 8 0.1186 0.2455 0.6392 1
O O11 8 0.1237 0.0221 0.8985 1
O O12 8 0.1237 0.3261 0.8943 1
O O13 8 0.1243 0.4865 0.8902 1
O O14 8 0.1344 0.3858 0.7354 1
O O15 8 0.1363 0.2493 0.2329 1
O O16 8 0.1403 0.4046 0.0948 1
O O17 8 0.1427 0.0936 0.1060 1
O O18 8 0.1541 0.3259 0.4001 1
O O19 8 0.1625 0.1689 0.3993 1
O O20 8 0.2046 0.0487 0.7360 1
] | 4.004 | 0.0 | 0.618 | 0.0 |
MP | Al2(WO4)3 | data_[Al8W12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
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 [9.2217]
_cell_length_b [9.3119]
_cell_length_c [15.8611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5811]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al2(WO4)3]
_chemical_formula_sum '[Al8 W12 O48]'
_cell_volume [1107.7196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1322 0.0336 0.3816 1
Al Al1 4 0.3680 0.0317 0.1181 1
W W2 4 0.0380 0.6166 0.6447 1
W W3 4 0.2503 0.1173 0.6443 1
W W4 4 0.4744 0.7500 0.4997 1
O O5 4 0.0258 0.6936 0.1655 1
O O6 4 0.0490 0.0895 0.6370 1
O O7 4 0.0592 0.5075 0.7459 1
O O8 4 0.1634 0.0668 0.9783 1
O O9 4 0.2102 0.0672 0.5224 1
O O10 4 0.2268 0.5888 0.6397 1
O O11 4 0.2974 0.6196 0.9309 1
O O12 4 0.3060 0.1933 0.1652 1
O O13 4 0.3161 0.1623 0.4055 1
O O14 4 0.4253 0.6256 0.5670 1
O O15 4 0.4308 0.0094 0.7468 1
O O16 4 0.4945 0.6554 0.4071 1
] | 4.535 | 0.06 | 0.6488 | 0.0626 |
MP | Mg2V3O8 | data_[Mg4V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2/m]
_cell_length_a [4.8812]
_cell_length_b [5.9968]
_cell_length_c [9.8429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Mg2V3O8]
_chemical_formula_sum '[Mg4 V6 O16]'
_cell_volume [286.0158]
_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 0.0680 0.0000 0.7230 1
Mg Mg1 2 0.4362 0.5000 0.7772 1
V V2 2 0.0000 0.2649 0.0000 1
V V3 2 0.5000 0.2324 0.5000 1
V V4 1 0.0000 0.5000 0.5000 1
V V5 1 0.5000 0.0000 0.0000 1
O O6 4 0.2238 0.2757 0.6179 1
O O7 4 0.2876 0.2234 0.8855 1
O O8 2 0.1824 0.5000 0.1062 1
O O9 2 0.1898 0.0000 0.1081 1
O O10 2 0.2945 0.5000 0.3938 1
O O11 2 0.3110 0.0000 0.3960 1
] | 1.144 | 0.072 | 0.3399 | 0.0722 |
MP | Rb2V(PO4)2 | data_[Rb8V4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.1833]
_cell_length_b [9.2248]
_cell_length_c [13.2683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb2V(PO4)2]
_chemical_formula_sum '[Rb8 V4 P8 O32]'
_cell_volume [879.2236]
_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 0.2288 0.3300 0.0889 1
Rb Rb1 4 0.2329 0.8893 0.9106 1
V V2 4 0.2450 0.2545 0.6945 1
P P3 4 0.0106 0.4715 0.8467 1
P P4 4 0.0850 0.4928 0.3351 1
O O5 4 0.0160 0.8478 0.1838 1
O O6 4 0.0277 0.5783 0.4262 1
O O7 4 0.0506 0.9420 0.5470 1
O O8 4 0.0574 0.3285 0.7896 1
O O9 4 0.0903 0.5803 0.2350 1
O O10 4 0.1258 0.0607 0.7186 1
O O11 4 0.1746 0.3012 0.5828 1
O O12 4 0.2009 0.5685 0.8486 1
] | 2.967 | 0.0 | 0.5456 | 0.0 |
MP | BaAuCl | data_[Ba4Au4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.4024]
_cell_length_b [7.4024]
_cell_length_c [7.4024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaAuCl]
_chemical_formula_sum '[Ba4 Au4 Cl4]'
_cell_volume [405.6210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
Au Au1 4 0.0000 0.0000 0.0000 1
Cl Cl2 4 0.2500 0.2500 0.2500 1
] | 1.963 | 0.426 | 0.451 | 0.2658 |
MP | Cs3AuO2 | data_[Cs36Au12O24]
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 [P2_1/c]
_cell_length_a [10.3597]
_cell_length_b [20.1079]
_cell_length_c [14.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.4675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3AuO2]
_chemical_formula_sum '[Cs36 Au12 O24]'
_cell_volume [2211.0277]
_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
[
Cs Cs0 4 0.0463 0.0893 0.0739 1
Cs Cs1 4 0.0795 0.0891 0.5747 1
Cs Cs2 4 0.1537 0.2485 0.7811 1
Cs Cs3 4 0.2311 0.0713 0.9129 1
Cs Cs4 4 0.2369 0.5955 0.2935 1
Cs Cs5 4 0.2696 0.5868 0.7961 1
Cs Cs6 4 0.3466 0.7440 0.0058 1
Cs Cs7 4 0.4015 0.2325 0.6372 1
Cs Cs8 4 0.4343 0.5635 0.1340 1
Au Au9 4 0.1024 0.7482 0.1153 1
Au Au10 4 0.2381 0.0785 0.4070 1
Au Au11 4 0.4445 0.5793 0.6380 1
O O12 4 0.0587 0.1804 0.9112 1
O O13 4 0.0675 0.0061 0.3655 1
O O14 4 0.2640 0.6760 0.1419 1
O O15 4 0.2842 0.5084 0.6152 1
O O16 4 0.3945 0.1525 0.8326 1
O O17 4 0.4132 0.1503 0.4529 1
] | 1.833 | 0.0 | 0.4361 | 0.0 |
MP | UN2 | data_[U4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.2784]
_cell_length_b [5.2784]
_cell_length_c [5.2784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UN2]
_chemical_formula_sum '[U4 N8]'
_cell_volume [147.0677]
_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
[
U U0 4 0.0000 0.0000 0.0000 1
N N1 8 0.2500 0.2500 0.2500 1
] | 0.693 | 0.0 | 0.2527 | 0.0 |
MP | ScBi3(MoO6)2 | data_[Sc4Bi12Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Bi 2.0200 1.6000 1.0350
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 [17.1961]
_cell_length_b [11.7548]
_cell_length_c [5.3854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScBi3(MoO6)2]
_chemical_formula_sum '[Sc4 Bi12 Mo8 O48]'
_cell_volume [1053.4028]
_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 0.0903 0.7500 1
Bi Bi1 8 0.1543 0.1173 0.4308 1
Bi Bi2 4 0.0000 0.3368 0.2500 1
Mo Mo3 8 0.1687 0.3713 0.9273 1
O O4 8 0.0494 0.2044 0.5306 1
O O5 8 0.0817 0.0233 0.0836 1
O O6 8 0.0945 0.4563 0.7212 1
O O7 8 0.1159 0.2823 0.1203 1
O O8 8 0.2164 0.2872 0.7312 1
O O9 8 0.2475 0.4550 0.1329 1
] | 2.894 | 0.0 | 0.5397 | 0.0 |
MP | Li5CuP3O11 | data_[Li10Cu2P6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3904]
_cell_length_b [8.2656]
_cell_length_c [9.5986]
_cell_angle_alpha [96.2442]
_cell_angle_beta [90.6979]
_cell_angle_gamma [95.0795]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5CuP3O11]
_chemical_formula_sum '[Li10 Cu2 P6 O22]'
_cell_volume [423.3593]
_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 0.1895 0.3732 0.1497 1
Li Li1 2 0.2361 0.6690 0.3365 1
Li Li2 2 0.2626 0.3509 0.8237 1
Li Li3 2 0.3050 0.6183 0.6884 1
Li Li4 2 0.4998 0.0050 0.8487 1
Cu Cu5 1 0.0000 0.0000 0.0000 1
Cu Cu6 1 0.5000 0.0000 0.5000 1
P P7 2 0.0345 0.0341 0.3046 1
P P8 2 0.2481 0.6968 0.0127 1
P P9 2 0.2652 0.3228 0.4751 1
O O10 2 0.0009 0.7725 0.0666 1
O O11 2 0.0366 0.1845 0.4288 1
O O12 2 0.1167 0.1202 0.1747 1
O O13 2 0.1781 0.5818 0.8762 1
O O14 2 0.1800 0.3994 0.6155 1
O O15 2 0.2311 0.0428 0.7054 1
O O16 2 0.2427 0.9281 0.3419 1
O O17 2 0.2970 0.4330 0.3573 1
O O18 2 0.3533 0.6062 0.1308 1
O O19 2 0.4361 0.8382 0.9801 1
O O20 2 0.4907 0.7642 0.5182 1
] | 0.512 | 0.066 | 0.2083 | 0.0675 |
MP | Mg3(AsO4)2 | data_[Mg6As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [5.3657]
_cell_length_b [8.4537]
_cell_length_c [9.1481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg3(AsO4)2]
_chemical_formula_sum '[Mg6 As4 O16]'
_cell_volume [359.4262]
_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 4 0.4996 0.6445 0.3988 1
Mg Mg1 2 0.5000 0.0000 0.5000 1
As As2 4 0.1516 0.1939 0.6954 1
O O3 4 0.2122 0.6960 0.8837 1
O O4 4 0.2344 0.1464 0.5417 1
O O5 4 0.3000 0.0633 0.8615 1
O O6 4 0.3306 0.1264 0.2591 1
] | 3.873 | 0.009 | 0.6098 | 0.014 |
MP | SrMg30FeO32 | data_[Sr1Mg30Fe1O32]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6138]
_cell_length_b [8.6138]
_cell_length_c [8.5948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SrMg30FeO32]
_chemical_formula_sum '[Sr1 Mg30 Fe1 O32]'
_cell_volume [637.7094]
_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 0.2565 0.2452 1
Mg Mg2 8 0.2503 0.5000 0.2495 1
Mg Mg3 4 0.2499 0.2499 0.0000 1
Mg Mg4 4 0.2550 0.2550 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
Fe Fe9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2490 0.2490 0.2505 1
O O11 4 0.0000 0.2595 0.0000 1
O O12 4 0.0000 0.2695 0.5000 1
O O13 4 0.0000 0.5000 0.2473 1
O O14 4 0.2512 0.5000 0.0000 1
O O15 4 0.2536 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2311 1
O O17 2 0.5000 0.5000 0.2497 1
] | 3.067 | 0.039 | 0.5535 | 0.0447 |
MP | Ca2ZrTi(SiO5)2 | data_[Ca2Zr1Ti1Si2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
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 [5.5541]
_cell_length_b [5.6223]
_cell_length_c [7.3117]
_cell_angle_alpha [104.0997]
_cell_angle_beta [103.8868]
_cell_angle_gamma [105.7867]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2ZrTi(SiO5)2]
_chemical_formula_sum '[Ca2 Zr1 Ti1 Si2 O10]'
_cell_volume [201.2878]
_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 0.1771 0.8406 0.2611 1
Zr Zr1 1 0.5000 0.5000 0.0000 1
Ti Ti2 1 0.5000 0.5000 0.5000 1
Si Si3 2 0.1711 0.8116 0.7452 1
O O4 2 0.1247 0.2515 0.4141 1
O O5 2 0.1710 0.6078 0.8744 1
O O6 2 0.2361 0.1061 0.9004 1
O O7 2 0.3868 0.8086 0.6231 1
O O8 2 0.4222 0.5798 0.2633 1
] | 3.123 | 0.015 | 0.5578 | 0.021 |
MP | Mn9(FeO6)4 | data_[Mn18Fe8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [25.6145]
_cell_length_b [5.9105]
_cell_length_c [5.8966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn9(FeO6)4]
_chemical_formula_sum '[Mn18 Fe8 O48]'
_cell_volume [869.6451]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0842 0.2474 0.8343 1
Mn Mn1 4 0.4189 0.2503 0.1696 1
Mn Mn2 2 0.0009 0.0000 0.9988 1
Mn Mn3 2 0.0010 0.0000 0.5006 1
Mn Mn4 2 0.1656 0.5000 0.1665 1
Mn Mn5 2 0.1656 0.5000 0.6647 1
Mn Mn6 2 0.3345 0.0000 0.3453 1
Fe Fe7 4 0.2504 0.2376 0.5007 1
Fe Fe8 2 0.2920 0.5000 0.0451 1
Fe Fe9 2 0.3344 0.0000 0.8235 1
O O10 4 0.0063 0.2165 0.7550 1
O O11 4 0.1612 0.2798 0.9105 1
O O12 4 0.1708 0.2880 0.4189 1
O O13 4 0.3323 0.2243 0.5664 1
O O14 4 0.3385 0.2371 0.0960 1
O O15 4 0.4956 0.2831 0.2455 1
O O16 2 0.0785 0.0000 0.0454 1
O O17 2 0.0787 0.0000 0.6121 1
O O18 2 0.0889 0.5000 0.0563 1
O O19 2 0.0890 0.5000 0.6219 1
O O20 2 0.2456 0.5000 0.2544 1
O O21 2 0.2464 0.5000 0.7387 1
O O22 2 0.2551 0.0000 0.7352 1
O O23 2 0.2590 0.0000 0.2724 1
O O24 2 0.4122 0.0000 0.3753 1
O O25 2 0.4143 0.0000 0.9572 1
O O26 2 0.4234 0.5000 0.9560 1
O O27 2 0.4237 0.5000 0.3899 1
] | 0.822 | 0.093 | 0.2805 | 0.0879 |
MP | V2F9 | data_[V4F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [5.1595]
_cell_length_b [5.1595]
_cell_length_c [14.4185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [V2F9]
_chemical_formula_sum '[V4 F18]'
_cell_volume [332.4004]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.1518 1
V V1 2 0.0000 0.0000 0.3552 1
F F2 6 0.0000 0.2687 0.7452 1
F F3 6 0.0000 0.2951 0.0935 1
F F4 6 0.0000 0.3071 0.4090 1
] | 0.641 | 0.065 | 0.2406 | 0.0667 |
MP | TaNO | data_[Ta8N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1798]
_cell_length_b [3.8914]
_cell_length_c [6.7654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6578]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaNO]
_chemical_formula_sum '[Ta8 N8 O8]'
_cell_volume [330.6364]
_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
[
Ta Ta0 4 0.1024 0.5000 0.2078 1
Ta Ta1 4 0.1885 0.5000 0.8063 1
N N2 4 0.0541 0.5000 0.8626 1
N N3 4 0.2414 0.0000 0.8523 1
O O4 4 0.1341 0.0000 0.2106 1
O O5 4 0.1401 0.5000 0.5071 1
] | 2.246 | 0.039 | 0.4811 | 0.0447 |
MP | TbH2C2SNO9 | data_[Tb4H8C8S4N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6421]
_cell_length_b [8.7263]
_cell_length_c [15.4822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbH2C2SNO9]
_chemical_formula_sum '[Tb4 H8 C8 S4 N4 O36]'
_cell_volume [824.1461]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.3312 0.7346 0.5833 1
H H1 4 0.1957 0.6052 0.9035 1
H H2 4 0.2489 0.0373 0.4689 1
C C3 4 0.3387 0.0200 0.7360 1
C C4 4 0.3862 0.5251 0.7730 1
S S5 4 0.2677 0.1659 0.0271 1
N N6 4 0.0516 0.6701 0.3188 1
O O7 4 0.0412 0.2199 0.9691 1
O O8 4 0.2107 0.5718 0.9658 1
O O9 4 0.2188 0.5670 0.1758 1
O O10 4 0.2646 0.6141 0.7148 1
O O11 4 0.2767 0.5044 0.5167 1
O O12 4 0.3355 0.2086 0.1258 1
O O13 4 0.3435 0.1047 0.7999 1
O O14 4 0.3891 0.0607 0.3364 1
O O15 4 0.4149 0.2406 0.9867 1
] | 0.486 | 0.456 | 0.2012 | 0.2782 |
MP | B3H10N | data_[B12H40N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8582]
_cell_length_b [5.3812]
_cell_length_c [11.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B3H10N]
_chemical_formula_sum '[B12 H40 N4]'
_cell_volume [595.9459]
_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
[
B B0 4 0.1996 0.5459 0.4457 1
B B1 4 0.2148 0.6660 0.5965 1
B B2 4 0.3582 0.6754 0.5620 1
H H3 4 0.1050 0.7233 0.0538 1
H H4 4 0.1240 0.6705 0.3512 1
H H5 4 0.1457 0.1836 0.1432 1
H H6 4 0.1677 0.1700 0.9435 1
H H7 4 0.1979 0.5220 0.7632 1
H H8 4 0.3057 0.6824 0.1650 1
H H9 4 0.3155 0.1363 0.2404 1
H H10 4 0.3200 0.5332 0.4493 1
H H11 4 0.3884 0.6258 0.0350 1
H H12 4 0.4533 0.5499 0.6422 1
N N13 4 0.2192 0.0494 0.1928 1
] | 5.986 | 0.114 | 0.7185 | 0.1026 |
MP | LiMn2O3F | data_[Li8Mn16O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.5819]
_cell_length_b [8.4730]
_cell_length_c [6.0231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9389]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiMn2O3F]
_chemical_formula_sum '[Li8 Mn16 O24 F8]'
_cell_volume [623.3052]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1289 0.1343 0.8903 1
Li Li1 4 0.3713 0.3850 0.1007 1
Mn Mn2 4 0.0063 0.2293 0.2634 1
Mn Mn3 4 0.1228 0.4992 0.6366 1
Mn Mn4 4 0.2498 0.2598 0.5127 1
Mn Mn5 4 0.3722 0.0101 0.8686 1
O O6 4 0.1148 0.2738 0.6126 1
O O7 4 0.1269 0.2644 0.1738 1
O O8 4 0.2342 0.4886 0.5144 1
O O9 4 0.2663 0.0250 0.5220 1
O O10 4 0.3797 0.2548 0.8313 1
O O11 4 0.4899 0.0112 0.7095 1
F F12 4 0.0041 0.0059 0.7405 1
F F13 4 0.3830 0.2511 0.3736 1
] | 0.387 | 0.072 | 0.1727 | 0.0722 |
MP | Al2Si2O7 | data_[Al8Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [6.9714]
_cell_length_b [7.7389]
_cell_length_c [9.4937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4896]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2Si2O7]
_chemical_formula_sum '[Al8 Si8 O28]'
_cell_volume [476.5946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1756 0.4259 0.4779 1
Si Si1 8 0.2389 0.2483 0.7952 1
O O2 8 0.1081 0.4082 0.1039 1
O O3 8 0.2135 0.0766 0.1077 1
O O4 8 0.2185 0.2310 0.3662 1
O O5 4 0.0000 0.1843 0.7500 1
] | 5.267 | 0.023 | 0.6862 | 0.0295 |
MP | Li3VF6 | data_[Li12V4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.6825]
_cell_length_b [5.4256]
_cell_length_c [10.0936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li12 V4 F24]'
_cell_volume [526.3434]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1056 0.2156 0.5508 1
Li Li1 4 0.3146 0.3194 0.1784 1
Li Li2 4 0.4093 0.1245 0.4475 1
V V3 4 0.1604 0.2021 0.8509 1
F F4 4 0.0103 0.1858 0.7030 1
F F5 4 0.0175 0.0610 0.9540 1
F F6 4 0.0891 0.4859 0.4301 1
F F7 4 0.2534 0.1142 0.3064 1
F F8 4 0.2543 0.3600 0.7108 1
F F9 4 0.2931 0.1420 0.0137 1
] | 2.549 | 0.071 | 0.51 | 0.0714 |
MP | NaHS | data_[Na2H2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.9680]
_cell_length_b [4.4988]
_cell_length_c [6.0285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaHS]
_chemical_formula_sum '[Na2 H2 S2]'
_cell_volume [105.9737]
_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 0.2277 0.7500 0.7683 1
H H1 2 0.4600 0.2500 0.6054 1
S S2 2 0.2407 0.7500 0.2484 1
] | 3.158 | 0.0 | 0.5605 | 0.0 |
MP | Zr2N2O | data_[Zr24N24O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6816]
_cell_length_b [3.3557]
_cell_length_c [16.6782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr24 N24 O12]'
_cell_volume [752.2643]
_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
[
Zr Zr0 4 0.0302 0.0000 0.1545 1
Zr Zr1 4 0.0366 0.0000 0.6522 1
Zr Zr2 4 0.1284 0.5000 0.9875 1
Zr Zr3 4 0.1346 0.5000 0.4965 1
Zr Zr4 4 0.1953 0.5000 0.8171 1
Zr Zr5 4 0.1970 0.5000 0.3154 1
N N6 4 0.0256 0.5000 0.5779 1
N N7 4 0.0338 0.5000 0.0789 1
N N8 4 0.1276 0.0000 0.8944 1
N N9 4 0.1716 0.0000 0.7356 1
N N10 4 0.1735 0.0000 0.2340 1
N N11 4 0.2041 0.0000 0.5624 1
O O12 4 0.0002 0.5000 0.7498 1
O O13 4 0.1258 0.0000 0.3870 1
O O14 4 0.2080 0.0000 0.0598 1
] | 1.67 | 0.066 | 0.4161 | 0.0675 |
MP | CaVSi4O15 | data_[Ca4V4Si16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [Cmc2_1]
_cell_length_a [13.6402]
_cell_length_b [10.5779]
_cell_length_c [9.1724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaVSi4O15]
_chemical_formula_sum '[Ca4 V4 Si16 O60]'
_cell_volume [1323.4427]
_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 0.2228 0.2574 1
V V1 4 0.0000 0.0414 0.9486 1
Si Si2 8 0.2138 0.1077 0.4145 1
Si Si3 8 0.2162 0.1369 0.0750 1
O O4 8 0.0805 0.4229 0.2078 1
O O5 8 0.0941 0.0896 0.4164 1
O O6 8 0.0954 0.1270 0.0666 1
O O7 8 0.2370 0.4802 0.4824 1
O O8 8 0.2452 0.2300 0.5099 1
O O9 8 0.2476 0.1318 0.2464 1
O O10 4 0.0000 0.1148 0.7951 1
O O11 4 0.0000 0.3701 0.4367 1
O O12 4 0.0000 0.4899 0.1827 1
] | 0.871 | 0.585 | 0.2904 | 0.3275 |
MP | Mg3Si2H4O9 | data_[Mg3Si2H4O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [5.3714]
_cell_length_b [5.3714]
_cell_length_c [7.3776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Mg3Si2H4O9]
_chemical_formula_sum '[Mg3 Si2 H4 O9]'
_cell_volume [184.3390]
_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 3 0.0000 0.3314 0.4588 1
Si Si1 2 0.3333 0.6667 0.0772 1
H H2 3 0.0000 0.6505 0.7228 1
H H3 1 0.0000 0.0000 0.1770 1
O O4 3 0.0000 0.5114 0.9941 1
O O5 3 0.0000 0.6646 0.5915 1
O O6 2 0.3333 0.6667 0.2954 1
O O7 1 0.0000 0.0000 0.3081 1
] | 4.245 | 0.0 | 0.6324 | 0.0 |
MP | Sr20P12Br(O16F)3 | data_[Sr20P12Br1O48F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3473]
_cell_length_b [9.9283]
_cell_length_c [17.1990]
_cell_angle_alpha [90.0139]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0068]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr20P12Br(O16F)3]
_chemical_formula_sum '[Sr20 P12 Br1 O48 F3]'
_cell_volume [1254.5911]
_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 0.0031 0.9992 0.3333 1
Sr Sr1 1 0.0040 0.5006 0.8334 1
Sr Sr2 1 0.2493 0.7472 0.5033 1
Sr Sr3 1 0.2496 0.3716 0.6201 1
Sr Sr4 1 0.2496 0.3835 0.3760 1
Sr Sr5 1 0.2518 0.8818 0.8764 1
Sr Sr6 1 0.2521 0.8742 0.1212 1
Sr Sr7 1 0.2523 0.2420 0.0030 1
Sr Sr8 1 0.4948 0.5011 0.1698 1
Sr Sr9 1 0.4979 0.9991 0.6635 1
Sr Sr10 1 0.4988 0.9980 0.3344 1
Sr Sr11 1 0.4994 0.5020 0.8322 1
Sr Sr12 1 0.7419 0.7345 0.9946 1
Sr Sr13 1 0.7441 0.1412 0.8680 1
Sr Sr14 1 0.7448 0.1258 0.1374 1
Sr Sr15 1 0.7486 0.6168 0.6240 1
Sr Sr16 1 0.7489 0.6294 0.3799 1
Sr Sr17 1 0.7505 0.2531 0.4959 1
Sr Sr18 1 0.9955 0.5046 0.1651 1
Sr Sr19 1 0.9976 0.9943 0.6677 1
P P20 1 0.2491 0.1720 0.2029 1
P P21 1 0.2494 0.1161 0.4860 1
P P22 1 0.2495 0.7135 0.3153 1
P P23 1 0.2496 0.2177 0.8124 1
P P24 1 0.2498 0.6098 0.9846 1
P P25 1 0.2503 0.6706 0.6988 1
P P26 1 0.7497 0.3326 0.3028 1
P P27 1 0.7499 0.2874 0.6823 1
P P28 1 0.7502 0.8842 0.5141 1
P P29 1 0.7515 0.3831 0.0167 1
P P30 1 0.7516 0.7830 0.1859 1
P P31 1 0.7517 0.8300 0.7982 1
Br Br32 1 0.9203 0.0006 0.0000 1
O O33 1 0.0755 0.6855 0.9575 1
O O34 1 0.0765 0.2187 0.8646 1
O O35 1 0.0767 0.0922 0.1774 1
O O36 1 0.0774 0.7138 0.3682 1
O O37 1 0.0774 0.5923 0.6724 1
O O38 1 0.0785 0.1974 0.4600 1
O O39 1 0.2478 0.0936 0.5756 1
O O40 1 0.2480 0.5893 0.2601 1
O O41 1 0.2498 0.9783 0.4416 1
O O42 1 0.2504 0.8156 0.6643 1
O O43 1 0.2507 0.3157 0.1674 1
O O44 1 0.2519 0.1755 0.2935 1
O O45 1 0.2520 0.3520 0.7653 1
O O46 1 0.2521 0.0923 0.7582 1
O O47 1 0.2527 0.5933 0.0744 1
O O48 1 0.2528 0.8482 0.2678 1
O O49 1 0.2530 0.6748 0.7900 1
O O50 1 0.2551 0.4711 0.9419 1
O O51 1 0.4182 0.6921 0.9562 1
O O52 1 0.4192 0.0902 0.1758 1
O O53 1 0.4195 0.7120 0.3694 1
O O54 1 0.4199 0.2178 0.8667 1
O O55 1 0.4204 0.5904 0.6712 1
O O56 1 0.4212 0.1968 0.4608 1
O O57 1 0.5784 0.8033 0.5390 1
O O58 1 0.5786 0.4089 0.3323 1
O O59 1 0.5792 0.2933 0.6290 1
O O60 1 0.5878 0.7923 0.1284 1
O O61 1 0.5884 0.9120 0.8318 1
O O62 1 0.5898 0.2890 0.0390 1
O O63 1 0.7288 0.5197 0.0619 1
O O64 1 0.7318 0.8232 0.7076 1
O O65 1 0.7320 0.6507 0.2349 1
O O66 1 0.7485 0.1486 0.7257 1
O O67 1 0.7486 0.3364 0.2117 1
O O68 1 0.7500 0.4053 0.7423 1
O O69 1 0.7501 0.1835 0.3318 1
O O70 1 0.7502 0.0216 0.5584 1
O O71 1 0.7514 0.9066 0.4243 1
O O72 1 0.7527 0.4094 0.9274 1
O O73 1 0.7540 0.6858 0.8342 1
O O74 1 0.7542 0.9091 0.2401 1
O O75 1 0.9207 0.4095 0.3319 1
O O76 1 0.9209 0.8027 0.5402 1
O O77 1 0.9211 0.2932 0.6295 1
O O78 1 0.9298 0.7687 0.1381 1
O O79 1 0.9305 0.9083 0.8150 1
O O80 1 0.9313 0.3194 0.0460 1
F F81 1 0.2497 0.5016 0.5001 1
F F82 1 0.3472 0.9986 0.9999 1
F F83 1 0.7497 0.4996 0.5000 1
] | 5.103 | 0.005 | 0.6782 | 0.0088 |
MP | HoBi2ClO4 | data_[Ho1Bi2Cl1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8887]
_cell_length_b [3.8887]
_cell_length_c [9.0502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HoBi2ClO4]
_chemical_formula_sum '[Ho1 Bi2 Cl1 O4]'
_cell_volume [136.8599]
_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
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2772 1
Cl Cl2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1521 1
] | 1.371 | 0.0 | 0.3753 | 0.0 |
MP | NaCeH2S2O9 | data_[Na3Ce3H6S6O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [7.1656]
_cell_length_b [7.1656]
_cell_length_c [12.7767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [NaCeH2S2O9]
_chemical_formula_sum '[Na3 Ce3 H6 S6 O27]'
_cell_volume [568.1314]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0007 0.4750 0.8340 1
Ce Ce1 3 0.4416 0.0013 0.6673 1
H H2 3 0.0347 0.9232 0.9637 1
H H3 3 0.0947 0.0596 0.3699 1
S S4 3 0.0027 0.4400 0.0820 1
S S5 3 0.4422 0.0011 0.9206 1
O O6 3 0.1022 0.0125 0.6726 1
O O7 3 0.1226 0.6218 0.1571 1
O O8 3 0.1337 0.3768 0.5251 1
O O9 3 0.1341 0.6269 0.6573 1
O O10 3 0.1525 0.4041 0.0153 1
O O11 3 0.3761 0.1307 0.4812 1
O O12 3 0.4120 0.1529 0.9883 1
O O13 3 0.4992 0.3802 0.1764 1
O O14 3 0.5155 0.3811 0.6774 1
] | 0.206 | 0.0 | 0.1105 | 0.0 |
MP | BaPHO4 | data_[Ba16P16H16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.3211]
_cell_length_b [23.1804]
_cell_length_c [4.7327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.4623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaPHO4]
_chemical_formula_sum '[Ba16 P16 H16 O64]'
_cell_volume [1569.6396]
_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 4 0.1877 0.2425 0.4584 1
Ba Ba1 4 0.4432 0.1200 0.1073 1
Ba Ba2 4 0.4482 0.3713 0.9327 1
Ba Ba3 2 0.1500 0.0000 0.3881 1
Ba Ba4 2 0.1594 0.5000 0.6047 1
P P5 4 0.1880 0.3747 0.0137 1
P P6 4 0.1942 0.1222 0.9716 1
P P7 4 0.4204 0.2511 0.5013 1
P P8 2 0.4184 0.5000 0.4861 1
P P9 2 0.4191 0.0000 0.5257 1
H H10 4 0.0386 0.2990 0.7629 1
H H11 4 0.2575 0.3724 0.4491 1
H H12 4 0.2636 0.1216 0.5501 1
H H13 2 0.3398 0.0000 0.9087 1
H H14 2 0.3416 0.5000 0.0815 1
O O15 4 0.1280 0.3193 0.9738 1
O O16 4 0.1305 0.4256 0.1211 1
O O17 4 0.1332 0.0713 0.8702 1
O O18 4 0.1380 0.1785 0.9852 1
O O19 4 0.2404 0.3922 0.7492 1
O O20 4 0.2475 0.1063 0.2527 1
O O21 4 0.2688 0.3577 0.2484 1
O O22 4 0.2767 0.1344 0.7574 1
O O23 4 0.3581 0.2764 0.7243 1
O O24 4 0.3623 0.2199 0.2696 1
O O25 4 0.4735 0.4449 0.4186 1
O O26 4 0.4748 0.0550 0.6036 1
O O27 4 0.4823 0.1958 0.6320 1
O O28 4 0.4924 0.2955 0.4061 1
O O29 2 0.3234 0.5000 0.2870 1
O O30 2 0.3241 0.0000 0.6978 1
O O31 2 0.3846 0.5000 0.7891 1
O O32 2 0.3862 0.0000 0.2122 1
] | 4.804 | 0.028 | 0.6631 | 0.0345 |
MP | Ta2Br5 | data_[Ta96Br240]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [21.7198]
_cell_length_b [21.7198]
_cell_length_c [21.7198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ta2Br5]
_chemical_formula_sum '[Ta96 Br240]'
_cell_volume [10246.3349]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 96 0.0316 0.0723 0.5560 1
Br Br1 96 0.0177 0.1108 0.8771 1
Br Br2 96 0.0294 0.0499 0.1567 1
Br Br3 48 0.0714 0.1786 0.6250 1
] | 0.075 | 0.0 | 0.0516 | 0.0 |
MP | CeP3H8O7 | data_[Ce2P6H16O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
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 [7.2386]
_cell_length_b [8.0803]
_cell_length_c [9.0443]
_cell_angle_alpha [110.7499]
_cell_angle_beta [97.5788]
_cell_angle_gamma [104.9303]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CeP3H8O7]
_chemical_formula_sum '[Ce2 P6 H16 O14]'
_cell_volume [463.1825]
_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
[
Ce Ce0 2 0.3464 0.1878 0.1323 1
P P1 2 0.0317 0.7816 0.1894 1
P P2 2 0.1479 0.8140 0.7336 1
P P3 2 0.4697 0.3110 0.5860 1
H H4 2 0.0402 0.9011 0.3512 1
H H5 2 0.0485 0.6170 0.2048 1
H H6 2 0.1325 0.6223 0.6766 1
H H7 2 0.1505 0.8537 0.5930 1
H H8 2 0.2759 0.3212 0.5834 1
H H9 2 0.3197 0.7164 0.0292 1
H H10 2 0.3319 0.5091 0.9516 1
H H11 2 0.4639 0.1532 0.6228 1
O O12 2 0.0352 0.1599 0.2097 1
O O13 2 0.1715 0.2681 0.9194 1
O O14 2 0.2159 0.8678 0.1419 1
O O15 2 0.3451 0.9326 0.8597 1
O O16 2 0.3778 0.6350 0.9513 1
O O17 2 0.3837 0.5168 0.2734 1
O O18 2 0.4987 0.7322 0.5852 1
] | 3.82 | 0.065 | 0.6065 | 0.0667 |
MP | Li4Ni3SbO8 | data_[Li16Ni12Sb4O32]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3294]
_cell_length_b [6.0084]
_cell_length_c [10.3534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2262]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li4Ni3SbO8]
_chemical_formula_sum '[Li16 Ni12 Sb4 O32]'
_cell_volume [606.7271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2438 0.4879 0.2401 1
Li Li1 4 0.2500 0.2500 0.0000 1
Li Li2 4 0.2500 0.2500 0.5000 1
Ni Ni3 4 0.0000 0.0000 0.0000 1
Ni Ni4 4 0.0000 0.2520 0.2500 1
Ni Ni5 4 0.0000 0.5000 0.0000 1
Sb Sb6 4 0.0000 0.2466 0.7500 1
O O7 8 0.1069 0.2665 0.1126 1
O O8 8 0.1148 0.4874 0.8722 1
O O9 8 0.1177 0.0080 0.8675 1
O O10 8 0.1194 0.2514 0.6301 1
] | 0.035 | 0.022 | 0.0285 | 0.0285 |
MP | CdCNCl3 | data_[Cd2C2N2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8602]
_cell_length_b [7.0086]
_cell_length_c [8.9302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0990]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CdCNCl3]
_chemical_formula_sum '[Cd2 C2 N2 Cl6]'
_cell_volume [410.3861]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
C C1 2 0.4724 0.7500 0.3527 1
N N2 2 0.3613 0.2500 0.6571 1
Cl Cl3 2 0.2412 0.7500 0.9487 1
Cl Cl4 2 0.2438 0.7500 0.3713 1
Cl Cl5 2 0.2754 0.2500 0.1191 1
] | 2.963 | 0.293 | 0.5453 | 0.2053 |
MP | Rb2(ReSe2)3 | data_[Rb16Re24Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Re 1.9000 1.3500 0.7125
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.9525]
_cell_length_b [10.3150]
_cell_length_c [12.6849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1685]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2(ReSe2)3]
_chemical_formula_sum '[Rb16 Re24 Se48]'
_cell_volume [2348.5029]
_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 0.1128 0.2474 0.5192 1
Rb Rb1 4 0.0000 0.2175 0.2500 1
Rb Rb2 4 0.0000 0.3867 0.7500 1
Re Re3 8 0.1608 0.1577 0.9773 1
Re Re4 8 0.2104 0.3244 0.1236 1
Re Re5 8 0.2113 0.3892 0.9181 1
Se Se6 8 0.0350 0.0394 0.9227 1
Se Se7 8 0.0890 0.3678 0.0190 1
Se Se8 8 0.1523 0.4198 0.3001 1
Se Se9 8 0.1648 0.0966 0.1710 1
Se Se10 8 0.1664 0.2204 0.7837 1
Se Se11 8 0.2403 0.0407 0.4357 1
] | 1.036 | 0.0 | 0.3213 | 0.0 |
MP | Ca5P3ClO12 | data_[Ca10P6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.8314]
_cell_length_b [9.8314]
_cell_length_c [6.7325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ca5P3ClO12]
_chemical_formula_sum '[Ca10 P6 Cl2 O24]'
_cell_volume [563.5534]
_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 6 0.0186 0.7544 0.7500 1
Ca Ca1 4 0.3333 0.6667 0.0044 1
P P2 6 0.0319 0.4106 0.7500 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0845 0.3541 0.5646 1
O O5 6 0.1301 0.5947 0.7500 1
O O6 6 0.1461 0.6483 0.2500 1
] | 5.3 | 0.001 | 0.6878 | 0.0024 |
MP | Pr7(S2Cl3)3 | data_[Pr14S12Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [24.6861]
_cell_length_b [6.7754]
_cell_length_c [7.0688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Pr7(S2Cl3)3]
_chemical_formula_sum '[Pr14 S12 Cl18]'
_cell_volume [1171.4547]
_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
[
Pr Pr0 4 0.0785 0.2835 0.9924 1
Pr Pr1 4 0.2154 0.3038 0.6365 1
Pr Pr2 4 0.3567 0.3050 0.1239 1
Pr Pr3 2 0.5000 0.2882 0.7500 1
S S4 4 0.1394 0.4464 0.3114 1
S S5 4 0.2820 0.4480 0.3822 1
S S6 4 0.4280 0.4644 0.4262 1
Cl Cl7 4 0.0585 0.1053 0.6232 1
Cl Cl8 4 0.1813 0.0880 0.9710 1
Cl Cl9 4 0.3119 0.0710 0.7662 1
Cl Cl10 4 0.4410 0.0480 0.0605 1
Cl Cl11 2 0.0000 0.4444 0.2500 1
] | 2.188 | 0.015 | 0.4752 | 0.021 |
MP | Ho2Ge2O7 | data_[Ho16Ge16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.9999]
_cell_length_b [9.9999]
_cell_length_c [9.9999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ho2Ge2O7]
_chemical_formula_sum '[Ho16 Ge16 O56]'
_cell_volume [999.9718]
_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
[
Ho Ho0 16 0.1250 0.1250 0.1250 1
Ge Ge1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2962 1
O O3 8 0.0000 0.0000 0.0000 1
] | 3.252 | 0.0 | 0.5675 | 0.0 |
MP | Li3FeO2F | data_[Li12Fe4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.7885]
_cell_length_b [9.7075]
_cell_length_c [3.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li3FeO2F]
_chemical_formula_sum '[Li12 Fe4 O8 F4]'
_cell_volume [306.4463]
_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 0.1009 0.6590 0.0000 1
Li Li1 4 0.1433 0.4222 0.5000 1
Li Li2 4 0.1634 0.8227 0.5000 1
Fe Fe3 4 0.1174 0.0954 0.0000 1
O O4 4 0.1050 0.8838 0.0000 1
O O5 4 0.1672 0.6201 0.5000 1
F F6 4 0.1171 0.3479 0.0000 1
] | 2.812 | 0.065 | 0.5329 | 0.0667 |
MP | Sr2GeN2 | data_[Sr16Ge8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [11.8599]
_cell_length_b [11.8599]
_cell_length_c [5.4265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Sr2GeN2]
_chemical_formula_sum '[Sr16 Ge8 N16]'
_cell_volume [763.2855]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0220 0.6514 0.5000 1
Sr Sr1 8 0.0802 0.8664 0.0000 1
Ge Ge2 8 0.1510 0.2560 0.0000 1
N N3 8 0.0115 0.3349 0.0000 1
N N4 8 0.0986 0.8662 0.5000 1
] | 0.053 | 0.0 | 0.0394 | 0.0 |
MP | LiCrSnO4 | data_[Li4Cr4Sn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0492]
_cell_length_b [6.2956]
_cell_length_c [8.6638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiCrSnO4]
_chemical_formula_sum '[Li4 Cr4 Sn4 O16]'
_cell_volume [329.9465]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.1262 1
Cr Cr1 4 0.2500 0.2500 0.7500 1
Sn Sn2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0316 0.7394 1
O O4 8 0.2330 0.2500 0.5130 1
] | 2.847 | 0.0 | 0.5359 | 0.0 |
MP | Y4MgS7 | data_[Y8Mg2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6171]
_cell_length_b [3.8108]
_cell_length_c [11.4993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8941]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y4MgS7]
_chemical_formula_sum '[Y8 Mg2 S14]'
_cell_volume [534.3297]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0002 0.0000 0.0053 1
Y Y1 2 0.1933 0.5000 0.8017 1
Y Y2 2 0.3076 0.0000 0.2043 1
Y Y3 2 0.3864 0.5000 0.5679 1
Mg Mg4 2 0.1144 0.0000 0.4216 1
S S5 2 0.0053 0.5000 0.4978 1
S S6 2 0.0377 0.0000 0.7849 1
S S7 2 0.1611 0.5000 0.0507 1
S S8 2 0.2329 0.5000 0.3529 1
S S9 2 0.2563 0.0000 0.6405 1
S S10 2 0.3402 0.0000 0.9485 1
S S11 2 0.4647 0.5000 0.2240 1
] | 1.064 | 0.022 | 0.3263 | 0.0285 |
MP | Na3ZrF7 | data_[Na6Zr2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.7882]
_cell_length_b [7.7618]
_cell_length_c [6.3385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na3ZrF7]
_chemical_formula_sum '[Na6 Zr2 F14]'
_cell_volume [316.3675]
_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 0.0064 0.2330 0.5087 1
Na Na1 2 0.4922 0.0000 0.9671 1
Zr Zr2 2 0.4515 0.5000 0.9703 1
F F3 4 0.1471 0.1831 0.2422 1
F F4 4 0.3717 0.2707 0.7595 1
F F5 2 0.1236 0.5000 0.7170 1
F F6 2 0.1560 0.0000 0.8554 1
F F7 2 0.3513 0.5000 0.2193 1
] | 6.142 | 0.016 | 0.725 | 0.0221 |
MP | CsFeP(H6O5)2 | data_[Cs4Fe4P4H48O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
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 [F-43m]
_cell_length_a [10.1621]
_cell_length_b [10.1621]
_cell_length_c [10.1621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [CsFeP(H6O5)2]
_chemical_formula_sum '[Cs4 Fe4 P4 H48 O40]'
_cell_volume [1049.4106]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Fe Fe1 4 0.2500 0.2500 0.7500 1
P P2 4 0.0000 0.0000 0.5000 1
H H3 48 0.0169 0.1920 0.3080 1
O O4 24 0.0374 0.2500 0.7500 1
O O5 16 0.0887 0.0887 0.4113 1
] | 4.648 | 0.0 | 0.6549 | 0.0 |
MP | Ta2MnZn2O8 | data_[Ta8Mn4Zn8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6545]
_cell_length_b [5.9779]
_cell_length_c [5.3198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1748]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta2MnZn2O8]
_chemical_formula_sum '[Ta8 Mn4 Zn8 O32]'
_cell_volume [625.0387]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1170 0.1566 0.7308 1
Mn Mn1 4 0.0000 0.3457 0.2500 1
Zn Zn2 8 0.2187 0.3476 0.2299 1
O O3 8 0.0605 0.3726 0.5949 1
O O4 8 0.0719 0.1102 0.0627 1
O O5 8 0.1785 0.1048 0.4303 1
O O6 8 0.1943 0.3506 0.8591 1
] | 1.872 | 0.017 | 0.4406 | 0.0232 |
MP | RbZnN | data_[Rb1Zn1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.3710]
_cell_length_b [5.3710]
_cell_length_c [3.5882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [RbZnN]
_chemical_formula_sum '[Rb1 Zn1 N1]'
_cell_volume [89.6435]
_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
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
Zn Zn1 1 0.6667 0.3333 0.0000 1
N N2 1 0.6667 0.3333 0.5000 1
] | 0.199 | 0.17 | 0.1078 | 0.1384 |
MP | Na10Zn7Sn7H24(S13O6)2 | data_[Na30Zn21Sn21H72S78O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
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 [R3]
_cell_length_a [12.7656]
_cell_length_b [12.7656]
_cell_length_c [31.2943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Na10Zn7Sn7H24(S13O6)2]
_chemical_formula_sum '[Na30 Zn21 Sn21 H72 S78 O36]'
_cell_volume [4416.5246]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 9 0.1910 0.3829 0.9508 1
Na Na1 9 0.1956 0.8028 0.4532 1
Na Na2 3 0.0000 0.0000 0.1452 1
Na Na3 3 0.0000 0.0000 0.2497 1
Na Na4 3 0.0000 0.0000 0.6443 1
Na Na5 3 0.0000 0.0000 0.7498 1
Zn Zn6 9 0.2005 0.1000 0.0240 1
Zn Zn7 9 0.2133 0.1052 0.5271 1
Zn Zn8 3 0.0000 0.0000 0.9245 1
Sn Sn9 9 0.0119 0.5103 0.7502 1
Sn Sn10 9 0.1665 0.3342 0.5834 1
Sn Sn11 3 0.0000 0.0000 0.4266 1
H H12 9 0.0751 0.5483 0.9503 1
H H13 9 0.0758 0.5271 0.4509 1
H H14 9 0.0778 0.9010 0.8248 1
H H15 9 0.0800 0.1780 0.3239 1
H H16 9 0.1601 0.4417 0.8658 1
H H17 9 0.1609 0.7182 0.3656 1
H H18 9 0.1672 0.7120 0.8592 1
H H19 9 0.1682 0.4582 0.3579 1
S S20 9 0.0208 0.3862 0.1913 1
S S21 9 0.0221 0.6358 0.6915 1
S S22 9 0.0239 0.1867 0.3976 1
S S23 9 0.0252 0.8420 0.8981 1
S S24 9 0.0659 0.3409 0.6483 1
S S25 9 0.0662 0.7194 0.1475 1
S S26 9 0.1628 0.4536 0.7615 1
S S27 9 0.1628 0.7049 0.2622 1
S S28 3 0.0000 0.0000 0.5038 1
S S29 3 0.0000 0.0000 0.9999 1
O O30 9 0.0857 0.9135 0.7934 1
O O31 9 0.0865 0.9132 0.2927 1
O O32 9 0.1725 0.0858 0.2064 1
O O33 9 0.1746 0.0864 0.7076 1
] | 1.946 | 0.001 | 0.4491 | 0.0024 |
MP | SiH6CI3N | data_[Si4H24C4I12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5824]
_cell_length_b [8.5934]
_cell_length_c [12.9568]
_cell_angle_alpha [89.9699]
_cell_angle_beta [88.9060]
_cell_angle_gamma [88.8369]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SiH6CI3N]
_chemical_formula_sum '[Si4 H24 C4 I12 N4]'
_cell_volume [955.2180]
_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 1 0.0006 0.0222 0.9637 1
Si Si1 1 0.4781 0.4917 0.4635 1
Si Si2 1 0.5010 0.5218 0.9636 1
Si Si3 1 0.9767 0.9984 0.4636 1
H H4 1 0.0233 0.3930 0.6210 1
H H5 1 0.0347 0.3954 0.1215 1
H H6 1 0.0831 0.5812 0.1201 1
H H7 1 0.0839 0.5751 0.6189 1
H H8 1 0.1176 0.4772 0.2936 1
H H9 1 0.1185 0.4680 0.7913 1
H H10 1 0.3942 0.0369 0.1221 1
H H11 1 0.3953 0.0714 0.7923 1
H H12 1 0.4001 0.9482 0.6222 1
H H13 1 0.4148 0.9222 0.2962 1
H H14 1 0.4696 0.1228 0.2928 1
H H15 1 0.4900 0.8834 0.7959 1
H H16 1 0.5106 0.1059 0.6188 1
H H17 1 0.5268 0.8916 0.1225 1
H H18 1 0.5833 0.0752 0.1198 1
H H19 1 0.5927 0.9293 0.6221 1
H H20 1 0.6043 0.0562 0.7925 1
H H21 1 0.6171 0.9720 0.2933 1
H H22 1 0.8943 0.5409 0.6222 1
H H23 1 0.8959 0.5347 0.1206 1
H H24 1 0.9149 0.4231 0.7956 1
H H25 1 0.9182 0.4181 0.2942 1
H H26 1 0.9634 0.6212 0.2928 1
H H27 1 0.9748 0.6222 0.7928 1
C C28 1 0.0000 0.5050 0.2664 1
C C29 1 0.0017 0.5038 0.7661 1
C C30 1 0.4970 0.0025 0.7665 1
C C31 1 0.5001 0.0044 0.2670 1
I I32 1 0.0036 0.0088 0.7610 1
I I33 1 0.2298 0.2271 0.9930 1
I I34 1 0.2561 0.7454 0.4957 1
I I35 1 0.2577 0.7337 0.9918 1
I I36 1 0.2624 0.2663 0.4905 1
I I37 1 0.4982 0.5013 0.2614 1
I I38 1 0.5054 0.5034 0.7610 1
I I39 1 0.7281 0.7291 0.9914 1
I I40 1 0.7543 0.2434 0.4914 1
I I41 1 0.7592 0.2354 0.9942 1
I I42 1 0.7640 0.7651 0.4936 1
I I43 1 0.9981 0.0004 0.2615 1
N N44 1 0.0008 0.5023 0.6512 1
N N45 1 0.0033 0.5038 0.1514 1
N N46 1 0.5003 0.9968 0.6516 1
N N47 1 0.5010 0.0019 0.1520 1
] | 1.201 | 0.133 | 0.3492 | 0.1153 |
MP | PH6NO4 | data_[P4H24N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.4987]
_cell_length_b [7.7625]
_cell_length_c [8.0109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [PH6NO4]
_chemical_formula_sum '[P4 H24 N4 O16]'
_cell_volume [466.2991]
_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 0.1879 0.2291 0.7171 1
H H1 4 0.0529 0.4434 0.8632 1
H H2 4 0.1080 0.3079 0.2996 1
H H3 4 0.1206 0.6491 0.0398 1
H H4 4 0.1709 0.7232 0.7767 1
H H5 4 0.1864 0.1058 0.2502 1
H H6 4 0.1884 0.2743 0.1098 1
N N7 4 0.2029 0.2410 0.2339 1
O O8 4 0.0263 0.1526 0.6238 1
O O9 4 0.1146 0.3296 0.8780 1
O O10 4 0.1725 0.8970 0.2726 1
O O11 4 0.2271 0.6186 0.1090 1
] | 5.173 | 0.026 | 0.6817 | 0.0325 |
MP | Li5Mn5(SnO6)2 | data_[Li10Mn10Sn4O24]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.4173]
_cell_length_b [9.3244]
_cell_length_c [10.2617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Mn5(SnO6)2]
_chemical_formula_sum '[Li10 Mn10 Sn4 O24]'
_cell_volume [510.8105]
_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 0.2421 0.9136 0.7423 1
Li Li1 4 0.2469 0.0811 0.2553 1
Li Li2 2 0.0000 0.0850 0.5000 1
Mn Mn3 4 0.2417 0.2460 0.7433 1
Mn Mn4 2 0.0000 0.4218 0.5000 1
Mn Mn5 2 0.0000 0.5824 0.0000 1
Mn Mn6 2 0.0000 0.9188 0.0000 1
Sn Sn7 2 0.0000 0.2517 0.0000 1
Sn Sn8 2 0.0000 0.7530 0.5000 1
O O9 4 0.1133 0.5867 0.3819 1
O O10 4 0.1189 0.0929 0.8766 1
O O11 4 0.1211 0.9049 0.3745 1
O O12 4 0.1220 0.4087 0.8781 1
O O13 4 0.1337 0.2597 0.3855 1
O O14 4 0.1408 0.7501 0.8819 1
] | 0.099 | 0.04 | 0.0639 | 0.0456 |
MP | Ba5Hf2N6 | data_[Ba20Hf8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2666]
_cell_length_b [7.4759]
_cell_length_c [14.9641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.3570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba5Hf2N6]
_chemical_formula_sum '[Ba20 Hf8 N24]'
_cell_volume [1252.6560]
_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 0.0392 0.2697 0.4790 1
Ba Ba1 8 0.1548 0.0490 0.2059 1
Ba Ba2 4 0.0000 0.4081 0.7500 1
Hf Hf3 8 0.2244 0.1278 0.9228 1
N N4 8 0.0604 0.0208 0.8793 1
N N5 8 0.1454 0.4001 0.1621 1
N N6 8 0.1991 0.4016 0.9438 1
] | 1.344 | 0.076 | 0.3713 | 0.0752 |
MP | Sr3La4O9 | data_[Sr9La12O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.2273]
_cell_length_b [6.2273]
_cell_length_c [26.9257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr3La4O9]
_chemical_formula_sum '[Sr9 La12 O27]'
_cell_volume [904.2730]
_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
[
Sr Sr0 3 0.0000 0.0000 0.4257 1
Sr Sr1 3 0.0000 0.0000 0.8176 1
Sr Sr2 3 0.0000 0.0000 0.9961 1
La La3 3 0.0000 0.0000 0.1246 1
La La4 3 0.0000 0.0000 0.2560 1
La La5 3 0.0000 0.0000 0.5601 1
La La6 3 0.0000 0.0000 0.6885 1
O O7 9 0.0042 0.6193 0.8463 1
O O8 9 0.0051 0.3858 0.4069 1
O O9 9 0.0447 0.6918 0.2935 1
] | 3.078 | 0.1 | 0.5543 | 0.0929 |
MP | U2Tl2Mo3O16 | data_[U8Tl8Mo12O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [20.4055]
_cell_length_b [8.4148]
_cell_length_c [9.8717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [U2Tl2Mo3O16]
_chemical_formula_sum '[U8 Tl8 Mo12 O64]'
_cell_volume [1695.0488]
_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
[
U U0 4 0.0237 0.1741 0.6751 1
U U1 4 0.2169 0.2888 0.0945 1
Tl Tl2 4 0.1060 0.5188 0.3920 1
Tl Tl3 4 0.1468 0.8109 0.9401 1
Mo Mo4 4 0.0303 0.2609 0.0619 1
Mo Mo5 4 0.1345 0.9884 0.3748 1
Mo Mo6 4 0.1901 0.4293 0.7332 1
O O7 4 0.0187 0.3166 0.8843 1
O O8 4 0.0189 0.6755 0.0747 1
O O9 4 0.0333 0.0469 0.0770 1
O O10 4 0.0379 0.6703 0.6501 1
O O11 4 0.0670 0.0211 0.7690 1
O O12 4 0.0796 0.1075 0.4739 1
O O13 4 0.0863 0.8566 0.2712 1
O O14 4 0.1054 0.3447 0.1351 1
O O15 4 0.1178 0.3282 0.6689 1
O O16 4 0.1842 0.1226 0.2778 1
O O17 4 0.1855 0.8704 0.4816 1
O O18 4 0.1870 0.4618 0.9161 1
O O19 4 0.1932 0.6231 0.6536 1
O O20 4 0.1961 0.1314 0.9741 1
O O21 4 0.2352 0.4371 0.2230 1
O O22 4 0.2406 0.8207 0.1855 1
] | 2.325 | 0.001 | 0.4889 | 0.0024 |
MP | Fe3P8O37 | data_[Fe12P32O148]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2420]
_cell_length_b [9.5989]
_cell_length_c [17.0008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe3P8O37]
_chemical_formula_sum '[Fe12 P32 O148]'
_cell_volume [2813.0693]
_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 8 0.2120 0.0250 0.7385 1
Fe Fe1 4 0.0000 0.3384 0.2500 1
P P2 8 0.0595 0.0702 0.1393 1
P P3 8 0.1228 0.4975 0.6446 1
P P4 8 0.1637 0.2606 0.3202 1
P P5 8 0.1835 0.2861 0.8567 1
O O6 8 0.0173 0.0098 0.8714 1
O O7 8 0.0326 0.3049 0.0172 1
O O8 8 0.0473 0.4769 0.1903 1
O O9 8 0.0546 0.2019 0.1905 1
O O10 8 0.0776 0.1065 0.0514 1
O O11 8 0.0911 0.3457 0.3247 1
O O12 8 0.1105 0.3687 0.8786 1
O O13 8 0.1210 0.3487 0.6125 1
O O14 8 0.1229 0.0311 0.6700 1
O O15 8 0.1281 0.4169 0.0661 1
O O16 8 0.1586 0.1073 0.3070 1
O O17 8 0.1623 0.1682 0.7979 1
O O18 8 0.1650 0.2113 0.4619 1
O O19 8 0.1941 0.4644 0.1957 1
O O20 8 0.1990 0.1046 0.4827 1
O O21 8 0.2034 0.2190 0.9378 1
O O22 8 0.2414 0.3282 0.3286 1
O O23 8 0.2500 0.3742 0.8248 1
O O24 4 0.0000 0.2046 0.7500 1
] | 0.013 | 0.912 | 0.013 | 0.4304 |
MP | Rb2HgSe | data_[Rb4Hg2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [13.0972]
_cell_length_b [13.8023]
_cell_length_c [18.3041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb2HgSe]
_chemical_formula_sum '[Rb4 Hg2 Se2]'
_cell_volume [3308.8667]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2142 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.0000 1
Se Se2 2 0.0000 0.0000 0.0000 1
] | 0.388 | 0.698 | 0.173 | 0.3661 |
MP | HgBrCl | data_[Hg4Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.4680]
_cell_length_b [6.9198]
_cell_length_c [4.6621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgBrCl]
_chemical_formula_sum '[Hg4 Br4 Cl4]'
_cell_volume [434.4910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.1246 0.2500 0.0363 1
Br Br1 4 0.2333 0.7500 0.8622 1
Cl Cl2 4 0.0094 0.7500 0.2787 1
] | 2.78 | 0.011 | 0.5303 | 0.0164 |
MP | NaMo6O17 | data_[Na2Mo12O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.7775]
_cell_length_b [5.6587]
_cell_length_c [13.4135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaMo6O17]
_chemical_formula_sum '[Na2 Mo12 O34]'
_cell_volume [742.1080]
_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 0.0756 0.7500 0.0973 1
Mo Mo1 2 0.0659 0.7500 0.7992 1
Mo Mo2 2 0.0828 0.7500 0.3618 1
Mo Mo3 2 0.2757 0.2500 0.5061 1
Mo Mo4 2 0.3098 0.2500 0.0082 1
Mo Mo5 2 0.4038 0.7500 0.1821 1
Mo Mo6 2 0.4154 0.7500 0.6706 1
O O7 4 0.0233 0.5121 0.2439 1
O O8 4 0.1564 0.5062 0.4283 1
O O9 4 0.2878 0.5118 0.0857 1
O O10 4 0.3436 0.0061 0.5897 1
O O11 4 0.4989 0.5044 0.2321 1
O O12 2 0.0545 0.7500 0.9294 1
O O13 2 0.0882 0.2500 0.5926 1
O O14 2 0.1832 0.2500 0.9158 1
O O15 2 0.2404 0.7500 0.7592 1
O O16 2 0.2597 0.7500 0.2639 1
O O17 2 0.4015 0.2500 0.4097 1
O O18 2 0.4753 0.2500 0.9499 1
] | 0.592 | 0.0 | 0.2288 | 0.0 |
MP | LiCo(CO3)2 | data_[Li2Co2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0400]
_cell_length_b [7.8049]
_cell_length_c [6.4796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0197]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiCo(CO3)2]
_chemical_formula_sum '[Li2 Co2 C4 O12]'
_cell_volume [239.4845]
_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 0.3559 0.4445 0.8693 1
Co Co1 2 0.0126 0.5021 0.2618 1
C C2 2 0.1133 0.7391 0.6322 1
C C3 2 0.1452 0.7572 0.1239 1
O O4 2 0.0904 0.2437 0.8336 1
O O5 2 0.1277 0.2704 0.3409 1
O O6 2 0.1897 0.5905 0.5938 1
O O7 2 0.2353 0.8958 0.0709 1
O O8 2 0.2681 0.8762 0.6572 1
O O9 2 0.2805 0.6106 0.1464 1
] | 0.405 | 0.036 | 0.1781 | 0.042 |
MP | Na2MgB4(H5N)4 | data_[Na8Mg4B16H80N16]
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
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 [I4_1/a]
_cell_length_a [9.5925]
_cell_length_b [9.5925]
_cell_length_c [12.8000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Na2MgB4(H5N)4]
_chemical_formula_sum '[Na8 Mg4 B16 H80 N16]'
_cell_volume [1177.8098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.2500 0.1250 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
B B2 16 0.0369 0.2440 0.8907 1
H H3 16 0.0073 0.8326 0.8205 1
H H4 16 0.0643 0.2106 0.3105 1
H H5 16 0.0696 0.1573 0.6542 1
H H6 16 0.1089 0.1731 0.9514 1
H H7 16 0.1608 0.2075 0.5547 1
N N8 16 0.1200 0.3708 0.8441 1
] | 4.968 | 0.086 | 0.6715 | 0.0827 |
MP | Mg3(PO4)2 | data_[Mg6P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [5.9822]
_cell_length_b [4.7909]
_cell_length_c [10.3298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3279]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg3(PO4)2]
_chemical_formula_sum '[Mg6 P4 O16]'
_cell_volume [296.0501]
_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 4 0.2385 0.0086 0.2778 1
Mg Mg1 2 0.5000 0.0000 0.0000 1
P P2 4 0.2569 0.5728 0.0977 1
O O3 4 0.0602 0.6849 0.1787 1
O O4 4 0.2560 0.6859 0.9570 1
O O5 4 0.2770 0.2473 0.6047 1
O O6 4 0.4668 0.7284 0.1614 1
] | 5.176 | 0.003 | 0.6818 | 0.0058 |
MP | HBr | data_[H4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.8476]
_cell_length_b [6.0327]
_cell_length_c [6.2542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [HBr]
_chemical_formula_sum '[H4 Br4]'
_cell_volume [220.6262]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.0536 0.6269 0.1723 1
Br Br1 4 0.2439 0.7548 0.2520 1
] | 4.486 | 0.023 | 0.6461 | 0.0295 |
MP | Ba4GaN3O | data_[Ba32Ga8N24O8]
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
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.9874]
_cell_length_b [8.0254]
_cell_length_c [25.0116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ba4GaN3O]
_chemical_formula_sum '[Ba32 Ga8 N24 O8]'
_cell_volume [1603.2948]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0405 0.6912 0.1497 1
Ba Ba1 8 0.1426 0.0189 0.0612 1
Ba Ba2 8 0.1660 0.6426 0.9368 1
Ba Ba3 8 0.2366 0.0469 0.7665 1
Ga Ga4 8 0.0156 0.2063 0.1715 1
N N5 8 0.0088 0.1914 0.2472 1
N N6 8 0.1388 0.5745 0.3723 1
N N7 8 0.1512 0.1390 0.6319 1
O O8 8 0.0257 0.2317 0.9747 1
] | 1.381 | 0.064 | 0.3768 | 0.0659 |
MP | Na2SbAs | data_[Na8Sb4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6243]
_cell_length_b [6.1525]
_cell_length_c [12.1754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1592]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2SbAs]
_chemical_formula_sum '[Na8 Sb4 As4]'
_cell_volume [441.5047]
_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 0.2281 0.1092 0.8309 1
Na Na1 4 0.2285 0.6636 0.0324 1
Sb Sb2 4 0.3157 0.6060 0.7917 1
As As3 4 0.3013 0.1596 0.1109 1
] | 0.643 | 0.02 | 0.2411 | 0.0264 |
MP | MnF2 | data_[Mn2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.9620]
_cell_length_b [4.9620]
_cell_length_c [3.3482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [MnF2]
_chemical_formula_sum '[Mn2 F4]'
_cell_volume [82.4369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1949 0.8051 0.5000 1
] | 2.536 | 0.0 | 0.5089 | 0.0 |
MP | K2Zn5As4 | data_[K8Zn20As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.7287]
_cell_length_b [7.1725]
_cell_length_c [11.7732]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2Zn5As4]
_chemical_formula_sum '[K8 Zn20 As16]'
_cell_volume [990.4030]
_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 0.2142 0.0000 0.0000 1
Zn Zn1 8 0.0000 0.3477 0.6086 1
Zn Zn2 8 0.1430 0.3861 0.2500 1
Zn Zn3 4 0.0000 0.0070 0.2500 1
As As4 8 0.0000 0.2766 0.0986 1
As As5 8 0.1577 0.2422 0.7500 1
] | 0.16 | 0.0 | 0.0918 | 0.0 |
MP | BaCaI4 | data_[Ba8Ca8I32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8395]
_cell_length_b [10.8684]
_cell_length_c [20.8173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba8 Ca8 I32]'
_cell_volume [2196.9020]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2423 0.5283 0.3485 1
Ba Ba1 4 0.3141 0.2069 0.6429 1
Ca Ca2 4 0.1566 0.6663 0.5807 1
Ca Ca3 4 0.2759 0.0481 0.4172 1
I I4 4 0.0019 0.5671 0.8118 1
I I5 4 0.0121 0.1044 0.0907 1
I I6 4 0.1390 0.2243 0.9436 1
I I7 4 0.2207 0.5690 0.0439 1
I I8 4 0.3148 0.7423 0.2388 1
I I9 4 0.3273 0.2195 0.3108 1
I I10 4 0.4023 0.0003 0.1023 1
I I11 4 0.4653 0.6788 0.9469 1
] | 3.548 | 0.081 | 0.5885 | 0.079 |
MP | Na4GeH28(Se2O7)2 | data_[Na8Ge2H56Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
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 [C2]
_cell_length_a [12.9054]
_cell_length_b [11.3257]
_cell_length_c [8.2180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Na4GeH28(Se2O7)2]
_chemical_formula_sum '[Na8 Ge2 H56 Se8 O28]'
_cell_volume [1138.1389]
_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 0.1461 0.7182 0.5918 1
Na Na1 4 0.1656 0.4209 0.3155 1
Ge Ge2 2 0.0000 0.9960 0.0000 1
H H3 4 0.0175 0.6226 0.2568 1
H H4 4 0.0393 0.7571 0.2416 1
H H5 4 0.0483 0.3383 0.8174 1
H H6 4 0.0856 0.4616 0.9101 1
H H7 4 0.0984 0.4770 0.6371 1
H H8 4 0.1026 0.9865 0.6148 1
H H9 4 0.1069 0.9507 0.4308 1
H H10 4 0.1225 0.1950 0.4417 1
H H11 4 0.1485 0.6517 0.0848 1
H H12 4 0.1649 0.2211 0.0581 1
H H13 4 0.1991 0.2569 0.6108 1
H H14 4 0.2208 0.4787 0.6575 1
H H15 4 0.2381 0.8061 0.9339 1
H H16 4 0.2491 0.5699 0.1108 1
Se Se17 4 0.0471 0.1166 0.7939 1
Se Se18 4 0.1496 0.8692 0.1357 1
O O19 4 0.0094 0.6988 0.3066 1
O O20 4 0.0358 0.4246 0.8047 1
O O21 4 0.1392 0.9333 0.5538 1
O O22 4 0.1493 0.5079 0.5794 1
O O23 4 0.1694 0.5671 0.0929 1
O O24 4 0.1888 0.2433 0.4888 1
O O25 4 0.2175 0.2759 0.1361 1
] | 2.043 | 0.021 | 0.4599 | 0.0275 |
MP | LaTl2P2S7 | data_[La4Tl8P8S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.9588]
_cell_length_b [6.7547]
_cell_length_c [9.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaTl2P2S7]
_chemical_formula_sum '[La4 Tl8 P8 S28]'
_cell_volume [1265.7682]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1526 0.5000 0.8384 1
Tl Tl1 4 0.0100 0.0000 0.2532 1
Tl Tl2 4 0.1867 0.5000 0.3267 1
P P3 4 0.0461 0.5000 0.4661 1
P P4 4 0.1648 0.0000 0.0687 1
S S5 8 0.0991 0.2541 0.5604 1
S S6 8 0.1037 0.2433 0.0412 1
S S7 4 0.0108 0.5000 0.2402 1
S S8 4 0.2135 0.0000 0.9089 1
S S9 4 0.2337 0.0000 0.2788 1
] | 2.062 | 0.0 | 0.4619 | 0.0 |
MP | Ti(PS3)2 | data_[Ti8P16S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [8.1637]
_cell_length_b [11.5061]
_cell_length_c [21.2808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ti(PS3)2]
_chemical_formula_sum '[Ti8 P16 S48]'
_cell_volume [1998.9631]
_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
[
Ti Ti0 8 0.0000 0.0000 0.6015 1
P P1 16 0.1066 0.4368 0.9370 1
S S2 16 0.0175 0.2880 0.1159 1
S S3 16 0.0205 0.2724 0.9257 1
S S4 16 0.0386 0.2256 0.7720 1
] | 1.45 | 0.0 | 0.3867 | 0.0 |
MP | HgNCl3O | data_[Hg4N4Cl12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [Pnma]
_cell_length_a [8.6243]
_cell_length_b [3.2449]
_cell_length_c [21.6951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgNCl3O]
_chemical_formula_sum '[Hg4 N4 Cl12 O4]'
_cell_volume [607.1482]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0352 0.2500 0.9148 1
N N1 4 0.0175 0.7500 0.6287 1
Cl Cl2 4 0.0558 0.7500 0.1850 1
Cl Cl3 4 0.1500 0.2500 0.3326 1
Cl Cl4 4 0.1937 0.2500 0.0034 1
O O5 4 0.0648 0.2500 0.6177 1
] | 0.361 | 0.679 | 0.1647 | 0.3599 |
MP | SrBe(HO)4 | data_[Sr16Be16H64O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [10.0133]
_cell_length_b [10.0133]
_cell_length_c [17.0588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [SrBe(HO)4]
_chemical_formula_sum '[Sr16 Be16 H64 O64]'
_cell_volume [1710.4323]
_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
[
Sr Sr0 8 0.0000 0.0000 0.0000 1
Sr Sr1 8 0.0000 0.0000 0.2500 1
Be Be2 16 0.0312 0.7500 0.8750 1
H H3 32 0.1084 0.2066 0.1103 1
H H4 32 0.1552 0.2413 0.9455 1
O O5 32 0.0597 0.2462 0.9555 1
O O6 32 0.1095 0.1160 0.1297 1
] | 3.955 | 0.004 | 0.615 | 0.0073 |
MP | Na3VO3 | data_[Na24V8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.7267]
_cell_length_b [10.8799]
_cell_length_c [6.1722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3VO3]
_chemical_formula_sum '[Na24 V8 O24]'
_cell_volume [829.3806]
_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 8 0.0894 0.0848 0.5510 1
Na Na1 8 0.2016 0.4336 0.5760 1
Na Na2 4 0.0000 0.2803 0.2500 1
Na Na3 4 0.0000 0.4402 0.7500 1
V V4 8 0.1694 0.2551 0.0927 1
O O5 8 0.1092 0.1182 0.1843 1
O O6 8 0.1146 0.4034 0.1622 1
O O7 8 0.1692 0.2622 0.7720 1
] | 0.701 | 0.075 | 0.2545 | 0.0745 |
MP | Tm2GeO5 | data_[Tm8Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.5563]
_cell_length_b [5.1667]
_cell_length_c [7.3728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2158]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm2GeO5]
_chemical_formula_sum '[Tm8 Ge4 O20]'
_cell_volume [401.4759]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 8 0.1431 0.4871 0.2663 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
O O2 8 0.0764 0.3111 0.9656 1
O O3 8 0.1670 0.1520 0.6338 1
O O4 4 0.0000 0.1653 0.2500 1
] | 3.459 | 0.109 | 0.5823 | 0.0992 |
MP | Sc2O3 | data_[Sc32O48]
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 [Ia-3]
_cell_length_a [9.9223]
_cell_length_b [9.9223]
_cell_length_c [9.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc32 O48]'
_cell_volume [976.8831]
_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
[
Sc Sc0 24 0.0000 0.2500 0.2857 1
Sc Sc1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0958 0.6416 0.3694 1
] | 3.824 | 0.0 | 0.6067 | 0.0 |
MP | Ga6SnTe10 | data_[Ga36Sn6Te60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [14.7971]
_cell_length_b [14.7971]
_cell_length_c [18.1315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Ga6SnTe10]
_chemical_formula_sum '[Ga36 Sn6 Te60]'
_cell_volume [3438.0966]
_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
[
Ga Ga0 6 0.0080 0.9250 0.4141 1
Ga Ga1 6 0.0780 0.2197 0.9307 1
Ga Ga2 6 0.1154 0.5230 0.9343 1
Ga Ga3 6 0.1884 0.4455 0.4069 1
Ga Ga4 6 0.2528 0.6597 0.7486 1
Ga Ga5 6 0.2531 0.6761 0.2507 1
Sn Sn6 6 0.0860 0.7400 0.8445 1
Te Te7 6 0.0010 0.3317 0.3369 1
Te Te8 6 0.0343 0.9007 0.0625 1
Te Te9 6 0.0602 0.5261 0.7943 1
Te Te10 6 0.0834 0.6618 0.0067 1
Te Te11 6 0.1342 0.2753 0.7910 1
Te Te12 6 0.1711 0.5102 0.1640 1
Te Te13 6 0.1756 0.3927 0.5454 1
Te Te14 6 0.1989 0.6319 0.3946 1
Te Te15 6 0.2347 0.6990 0.6054 1
Te Te16 3 0.0000 0.1587 0.1667 1
Te Te17 3 0.0000 0.7495 0.6667 1
] | 0.867 | 0.0 | 0.2896 | 0.0 |
MP | Ti3V2Fe(PO4)6 | data_[Ti9V6Fe3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7042]
_cell_length_b [8.7042]
_cell_length_c [20.7492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3V2Fe(PO4)6]
_chemical_formula_sum '[Ti9 V6 Fe3 P18 O72]'
_cell_volume [1361.4122]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1422 1
Ti Ti1 3 0.0000 0.0000 0.3553 1
Ti Ti2 3 0.0000 0.0000 0.6451 1
V V3 3 0.0000 0.0000 0.4990 1
V V4 3 0.0000 0.0000 0.9988 1
Fe Fe5 3 0.0000 0.0000 0.8565 1
P P6 9 0.0003 0.2953 0.7512 1
P P7 9 0.0017 0.7071 0.2499 1
O O8 9 0.0045 0.2079 0.8126 1
O O9 9 0.0115 0.1795 0.4213 1
O O10 9 0.0194 0.8227 0.3095 1
O O11 9 0.0207 0.8286 0.9275 1
O O12 9 0.1447 0.6705 0.8554 1
O O13 9 0.1462 0.4750 0.3567 1
O O14 9 0.1673 0.4840 0.7414 1
O O15 9 0.1705 0.6884 0.2423 1
] | 0.734 | 0.018 | 0.2618 | 0.0243 |
MP | TiFe11O16 | data_[Ti2Fe22O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.6154]
_cell_length_b [12.1342]
_cell_length_c [6.0736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [TiFe11O16]
_chemical_formula_sum '[Ti2 Fe22 O32]'
_cell_volume [634.9418]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.5000 0.0000 1
Fe Fe1 8 0.2495 0.8747 0.2493 1
Fe Fe2 4 0.0030 0.7561 0.0000 1
Fe Fe3 4 0.1280 0.1250 0.5000 1
Fe Fe4 4 0.1301 0.6253 0.5000 1
Fe Fe5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0003 0.8703 0.2415 1
O O7 8 0.0028 0.6209 0.2294 1
O O8 4 0.2303 0.5004 0.0000 1
O O9 4 0.2382 0.2539 0.0000 1
O O10 4 0.2384 0.7513 0.0000 1
O O11 4 0.2470 0.9952 0.0000 1
] | 1.125 | 0.057 | 0.3367 | 0.0602 |
MP | Sr5(PtN3)2 | data_[Sr20Pt8N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pt 2.2800 1.3500 0.8050
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5191]
_cell_length_b [7.3606]
_cell_length_c [12.7908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr5(PtN3)2]
_chemical_formula_sum '[Sr20 Pt8 N24]'
_cell_volume [957.8250]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0621 0.2551 0.5002 1
Sr Sr1 8 0.1642 0.1162 0.2255 1
Sr Sr2 4 0.0000 0.3873 0.7500 1
Pt Pt3 8 0.2350 0.0595 0.9526 1
N N4 8 0.0518 0.0534 0.8753 1
N N5 8 0.1350 0.4501 0.1323 1
N N6 8 0.2123 0.4722 0.4012 1
] | 0.227 | 0.317 | 0.1186 | 0.217 |
MP | Y3Sc2Al3O12 | data_[Y24Sc16Al24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.4470]
_cell_length_b [12.4470]
_cell_length_c [12.4470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Y3Sc2Al3O12]
_chemical_formula_sum '[Y24 Sc16 Al24 O96]'
_cell_volume [1928.4060]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 24 0.0000 0.2500 0.1250 1
Sc Sc1 16 0.0000 0.0000 0.0000 1
Al Al2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0313 0.0565 0.6568 1
] | 4.376 | 0.0 | 0.6399 | 0.0 |
MP | AlN | data_[Al4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0690]
_cell_length_b [4.0690]
_cell_length_c [4.0690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AlN]
_chemical_formula_sum '[Al4 N4]'
_cell_volume [67.3712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
] | 4.417 | 0.172 | 0.6422 | 0.1397 |
MP | W6CCl18 | data_[W12C2Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [9.4084]
_cell_length_b [9.4084]
_cell_length_c [18.3367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [W6CCl18]
_chemical_formula_sum '[W12 C2 Cl36]'
_cell_volume [1405.6734]
_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
[
W W0 12 0.1533 0.5107 0.1697 1
C C1 2 0.3333 0.6667 0.2500 1
Cl Cl2 12 0.0853 0.3885 0.6079 1
Cl Cl3 12 0.1420 0.6960 0.0832 1
Cl Cl4 6 0.0451 0.5715 0.7500 1
Cl Cl5 6 0.1113 0.2855 0.2500 1
] | 1.156 | 0.0 | 0.3419 | 0.0 |
MP | LiFe4(PO4)3 | data_[Li4Fe16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.8921]
_cell_length_b [13.1159]
_cell_length_c [6.5869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe4(PO4)3]
_chemical_formula_sum '[Li4 Fe16 P12 O48]'
_cell_volume [933.0389]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0069 0.7500 1
Fe Fe1 8 0.2117 0.1559 0.6257 1
Fe Fe2 4 0.0000 0.2673 0.7500 1
Fe Fe3 4 0.0000 0.4994 0.7500 1
P P4 8 0.2211 0.1099 0.1183 1
P P5 4 0.0000 0.2944 0.2500 1
O O6 8 0.0360 0.2295 0.4632 1
O O7 8 0.1014 0.3729 0.2571 1
O O8 8 0.1371 0.3999 0.8345 1
O O9 8 0.1542 0.1643 0.8870 1
O O10 8 0.1549 0.0059 0.0958 1
O O11 8 0.2166 0.1763 0.3076 1
] | 2.078 | 0.05 | 0.4636 | 0.0544 |
MP | CdH12C2S2(N3Cl2)2 | data_[Cd2H24C4S4N12Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3352]
_cell_length_b [8.5890]
_cell_length_c [12.6348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.3733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH12C2S2(N3Cl2)2]
_chemical_formula_sum '[Cd2 H24 C4 S4 N12 Cl8]'
_cell_volume [693.6810]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
H H1 4 0.1721 0.0378 0.7625 1
H H2 4 0.2351 0.1772 0.4293 1
H H3 4 0.2503 0.5255 0.9453 1
H H4 4 0.2707 0.6442 0.2853 1
H H5 4 0.3089 0.6418 0.1227 1
H H6 4 0.4370 0.0145 0.8359 1
C C7 4 0.2663 0.0994 0.5896 1
S S8 4 0.2573 0.2276 0.1515 1
N N9 4 0.2552 0.0816 0.4813 1
N N10 4 0.2867 0.5339 0.1517 1
N N11 4 0.2945 0.5305 0.2656 1
Cl Cl12 4 0.0848 0.6245 0.7124 1
Cl Cl13 4 0.3288 0.6579 0.5168 1
] | 3.555 | 0.122 | 0.589 | 0.108 |
MP | Na3In(PO4)2 | data_[Na12In4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2162]
_cell_length_b [18.4632]
_cell_length_c [8.7348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3In(PO4)2]
_chemical_formula_sum '[Na12 In4 P8 O32]'
_cell_volume [693.9235]
_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 0.0493 0.0499 0.2911 1
Na Na1 4 0.3006 0.6246 0.0140 1
Na Na2 4 0.3967 0.1940 0.6955 1
In In3 4 0.2043 0.1279 0.9876 1
P P4 4 0.0859 0.7136 0.2817 1
P P5 4 0.4863 0.5367 0.7165 1
O O6 4 0.0213 0.6713 0.1137 1
O O7 4 0.0816 0.7020 0.7519 1
O O8 4 0.1704 0.1945 0.1832 1
O O9 4 0.1822 0.5676 0.5435 1
O O10 4 0.2278 0.0634 0.7850 1
O O11 4 0.4173 0.6977 0.4591 1
O O12 4 0.4728 0.0620 0.6049 1
O O13 4 0.4882 0.0486 0.2127 1
] | 3.363 | 0.0 | 0.5755 | 0.0 |
MP | KAl4Fe3(HO6)2 | data_[K2Al8Fe6H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4258]
_cell_length_b [9.4084]
_cell_length_c [10.5155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAl4Fe3(HO6)2]
_chemical_formula_sum '[K2 Al8 Fe6 H4 O24]'
_cell_volume [528.1835]
_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
Al Al1 8 0.0742 0.3334 0.2188 1
Fe Fe2 4 0.0000 0.1737 0.5000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
H H4 4 0.0843 0.0000 0.3067 1
O O5 8 0.1266 0.8110 0.8162 1
O O6 8 0.1363 0.3353 0.4042 1
O O7 4 0.0592 0.5000 0.8147 1
O O8 4 0.1261 0.0000 0.4021 1
] | 1.349 | 0.076 | 0.3721 | 0.0752 |
MP | Nb(SeCl)2 | data_[Nb2Se4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4456]
_cell_length_b [6.6140]
_cell_length_c [7.9521]
_cell_angle_alpha [67.4271]
_cell_angle_beta [69.8094]
_cell_angle_gamma [60.8882]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nb(SeCl)2]
_chemical_formula_sum '[Nb2 Se4 Cl4]'
_cell_volume [268.1678]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.1294 0.7409 1.0000 1
Se Se1 2 0.0731 0.1038 0.6951 1
Se Se2 2 0.2709 0.9561 0.1297 1
Cl Cl3 2 0.1477 0.4884 0.8008 1
Cl Cl4 2 0.4319 0.3535 0.1997 1
] | 0.993 | 0.0 | 0.3136 | 0.0 |
MP | VBiO4 | data_[V4Bi4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4088]
_cell_length_b [7.4088]
_cell_length_c [6.5079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [VBiO4]
_chemical_formula_sum '[V4 Bi4 O16]'
_cell_volume [357.2188]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.0000 0.0000 1
Bi Bi1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.1816 0.8286 1
] | 2.81 | 0.003 | 0.5328 | 0.0058 |
MP | Fe(PO3)3 | data_[Fe2P6O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7024]
_cell_length_b [6.8978]
_cell_length_c [7.3618]
_cell_angle_alpha [101.5909]
_cell_angle_beta [93.1512]
_cell_angle_gamma [93.7898]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe(PO3)3]
_chemical_formula_sum '[Fe2 P6 O18]'
_cell_volume [331.8657]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.1645 0.0968 0.8564 1
P P1 2 0.1443 0.2037 0.4428 1
P P2 2 0.3325 0.8843 0.2015 1
P P3 2 0.3347 0.4442 0.2004 1
O O4 2 0.0497 0.8548 0.6761 1
O O5 2 0.1306 0.2424 0.6501 1
O O6 2 0.1697 0.9188 0.0598 1
O O7 2 0.1809 0.3377 0.0464 1
O O8 2 0.2562 0.3944 0.3953 1
O O9 2 0.2827 0.6755 0.2493 1
O O10 2 0.2979 0.0307 0.3948 1
O O11 2 0.4506 0.5818 0.8131 1
O O12 2 0.4530 0.0789 0.8369 1
] | 2.092 | 0.062 | 0.4651 | 0.0643 |
MP | NaSO3F | data_[Na2S2O6F2]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.5683]
_cell_length_b [5.5683]
_cell_length_c [6.7929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaSO3F]
_chemical_formula_sum '[Na2 S2 O6 F2]'
_cell_volume [182.3992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1
Na Na1 1 0.0000 0.0000 0.5000 1
S S2 2 0.3333 0.6667 0.2899 1
O O3 6 0.1860 0.3720 0.2444 1
F F4 2 0.3333 0.6667 0.5294 1
] | 5.058 | 0.0 | 0.676 | 0.0 |
MP | Mg3V6(FeO6)4 | data_[Mg3V6Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7652]
_cell_length_b [8.1960]
_cell_length_c [9.9529]
_cell_angle_alpha [105.4009]
_cell_angle_beta [105.1045]
_cell_angle_gamma [102.3252]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3V6(FeO6)4]
_chemical_formula_sum '[Mg3 V6 Fe4 O24]'
_cell_volume [489.4115]
_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 0.2792 0.2864 0.7933 1
Mg Mg1 1 0.0000 0.5000 0.5000 1
V V2 2 0.1037 0.0966 0.3330 1
V V3 2 0.2218 0.6588 0.2702 1
V V4 2 0.4038 0.7274 0.8711 1
Fe Fe5 2 0.0420 0.2101 0.0159 1
Fe Fe6 2 0.3803 0.9510 0.6070 1
O O7 2 0.0136 0.7214 0.1667 1
O O8 2 0.0740 0.0561 0.1435 1
O O9 2 0.1242 0.3091 0.4147 1
O O10 2 0.1316 0.0279 0.6523 1
O O11 2 0.1800 0.4406 0.1832 1
O O12 2 0.2127 0.6975 0.4536 1
O O13 2 0.2363 0.7841 0.9667 1
O O14 2 0.2770 0.5120 0.7473 1
O O15 2 0.3328 0.0407 0.4257 1
O O16 2 0.3488 0.2554 0.9966 1
O O17 2 0.4408 0.8635 0.7676 1
O O18 2 0.4723 0.7743 0.2706 1
] | 2.232 | 0.007 | 0.4797 | 0.0115 |
MP | NaNi2P3O10 | data_[Na2Ni4P6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.7000]
_cell_length_b [8.5274]
_cell_length_c [9.0382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaNi2P3O10]
_chemical_formula_sum '[Na2 Ni4 P6 O20]'
_cell_volume [358.6969]
_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 0.0000 0.0000 1
Ni Ni1 4 0.0430 0.5710 0.3420 1
P P2 2 0.3338 0.7500 0.8151 1
P P3 2 0.3922 0.2500 0.4632 1
P P4 2 0.4767 0.7500 0.1535 1
O O5 4 0.1646 0.5994 0.7976 1
O O6 4 0.2264 0.0987 0.4881 1
O O7 4 0.3152 0.5994 0.1772 1
O O8 2 0.2102 0.2500 0.7665 1
O O9 2 0.3013 0.7500 0.4513 1
O O10 2 0.4171 0.2500 0.2869 1
O O11 2 0.4649 0.2500 0.0241 1
] | 3.914 | 0.008 | 0.6124 | 0.0128 |
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