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 | K4CO6 | data_[K4C1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3712]
_cell_length_b [5.8005]
_cell_length_c [7.3966]
_cell_angle_alpha [91.1634]
_cell_angle_beta [93.4614]
_cell_angle_gamma [109.9750]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K4CO6]
_chemical_formula_sum '[K4 C1 O6]'
_cell_volume [215.9829]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0352 0.0717 0.4810 1
K K1 1 0.0679 0.0571 0.0046 1
K K2 1 0.3259 0.6846 0.2849 1
K K3 1 0.6513 0.4501 0.7691 1
C C4 1 0.7204 0.4154 0.2475 1
O O5 1 0.1288 0.3783 0.7581 1
O O6 1 0.4265 0.8333 0.6478 1
O O7 1 0.4805 0.2934 0.2915 1
O O8 1 0.6440 0.9355 0.7592 1
O O9 1 0.7979 0.6550 0.2339 1
O O10 1 0.8838 0.3013 0.2171 1
] | 0.143 | 0.326 | 0.0844 | 0.2213 |
MP | La3AlO6 | data_[La12Al4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.4205]
_cell_length_b [11.8197]
_cell_length_c [5.6447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La3AlO6]
_chemical_formula_sum '[La12 Al4 O24]'
_cell_volume [628.5249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1930 0.1079 0.0322 1
La La1 4 0.0000 0.3950 0.0712 1
Al Al2 4 0.0000 0.1947 0.4909 1
O O3 8 0.1467 0.2608 0.3388 1
O O4 8 0.1600 0.4868 0.7992 1
O O5 4 0.0000 0.0526 0.3784 1
O O6 4 0.0000 0.2129 0.8053 1
] | 4.202 | 0.02 | 0.6299 | 0.0264 |
MP | Ag3SnP7 | data_[Ag6Sn2P14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4417]
_cell_length_b [11.2055]
_cell_length_c [6.6026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ag3SnP7]
_chemical_formula_sum '[Ag6 Sn2 P14]'
_cell_volume [452.4672]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.3097 0.6027 0.6827 1
Ag Ag1 2 0.0773 0.2500 0.3273 1
Sn Sn2 2 0.3077 0.7500 0.0416 1
P P3 4 0.1666 0.0806 0.8421 1
P P4 4 0.1946 0.5902 0.2823 1
P P5 4 0.2778 0.0888 0.1947 1
P P6 2 0.2686 0.2500 0.7271 1
] | 0.503 | 0.0 | 0.2058 | 0.0 |
MP | Ag2H12S(NO)4 | data_[Ag4H24S2N8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [8.5828]
_cell_length_b [8.5828]
_cell_length_c [6.4505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Ag2H12S(NO)4]
_chemical_formula_sum '[Ag4 H24 S2 N8 O8]'
_cell_volume [475.1728]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.5000 0.0149 1
H H1 8 0.0557 0.7834 0.3635 1
H H2 8 0.0848 0.7979 0.6198 1
H H3 8 0.2124 0.7186 0.9708 1
S S4 2 0.0000 0.0000 0.0000 1
N N5 8 0.1005 0.7277 0.4920 1
O O6 8 0.0651 0.1272 0.1334 1
] | 2.951 | 0.027 | 0.5443 | 0.0335 |
MP | AsS2 | data_[As8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3662]
_cell_length_b [10.3910]
_cell_length_c [8.1499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AsS2]
_chemical_formula_sum '[As8 S16]'
_cell_volume [598.7360]
_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
[
As As0 2 0.0395 0.8315 0.8760 1
As As1 2 0.1121 0.3201 0.6566 1
As As2 2 0.2638 0.5359 0.4354 1
As As3 2 0.4036 0.5331 0.9672 1
S S4 2 0.0495 0.5401 0.1625 1
S S5 2 0.0595 0.5360 0.6103 1
S S6 2 0.2367 0.8581 0.1539 1
S S7 2 0.2721 0.8270 0.7274 1
S S8 2 0.3122 0.3204 0.4791 1
S S9 2 0.3141 0.3236 0.9321 1
S S10 2 0.3652 0.0355 0.1802 1
S S11 2 0.4022 0.0039 0.7510 1
] | 1.292 | 0.027 | 0.3635 | 0.0335 |
MP | KPr(ClO)4 | data_[K2Pr2Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pr 1.1300 1.8500 1.0600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.0943]
_cell_length_b [8.6179]
_cell_length_c [7.9012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [KPr(ClO)4]
_chemical_formula_sum '[K2 Pr2 Cl8 O8]'
_cell_volume [483.0609]
_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 0.9006 1
Pr Pr1 2 0.0000 0.5000 0.5708 1
Cl Cl2 4 0.1478 0.3320 0.8300 1
Cl Cl3 4 0.1763 0.2157 0.3836 1
O O4 4 0.0624 0.5503 0.1741 1
O O5 4 0.2373 0.8946 0.5867 1
] | 1.369 | 0.606 | 0.375 | 0.335 |
MP | Fe2Te2Ru2(CO)11 | data_[Fe8Te8Ru8C44O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [6.8969]
_cell_length_b [16.1756]
_cell_length_c [17.8772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Fe2Te2Ru2(CO)11]
_chemical_formula_sum '[Fe8 Te8 Ru8 C44 O44]'
_cell_volume [1994.3894]
_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 0.1681 0.1664 0.3075 1
Te Te1 8 0.0099 0.2071 0.7404 1
Ru Ru2 8 0.1701 0.1687 0.1521 1
C C3 8 0.0251 0.6695 0.1267 1
C C4 8 0.0659 0.6411 0.3942 1
C C5 8 0.0863 0.0762 0.2580 1
C C6 8 0.1849 0.1147 0.8748 1
C C7 8 0.2092 0.0790 0.6034 1
C C8 4 0.2500 0.2500 0.0674 1
O O9 8 0.0254 0.0090 0.2494 1
O O10 8 0.0946 0.0801 0.9196 1
O O11 8 0.1349 0.0240 0.5729 1
O O12 8 0.1507 0.6693 0.0837 1
O O13 8 0.2117 0.6242 0.4232 1
O O14 4 0.2500 0.2500 0.0010 1
] | 1.731 | 0.46 | 0.4237 | 0.2799 |
MP | LiFe(SiO3)2 | data_[Li2Fe2Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1147]
_cell_length_b [7.8583]
_cell_length_c [8.8889]
_cell_angle_alpha [65.2834]
_cell_angle_beta [89.5348]
_cell_angle_gamma [89.2404]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe(SiO3)2]
_chemical_formula_sum '[Li2 Fe2 Si4 O12]'
_cell_volume [324.5093]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1361 0.0907 0.7140 1
Li Li1 1 0.6372 0.8701 0.3010 1
Fe Fe2 1 0.1272 0.0639 0.3777 1
Fe Fe3 1 0.6470 0.0912 0.8974 1
Si Si4 1 0.1467 0.8948 0.1056 1
Si Si5 1 0.1844 0.4972 0.0960 1
Si Si6 1 0.6277 0.9276 0.6203 1
Si Si7 1 0.6874 0.5109 0.8861 1
O O8 1 0.0857 0.3178 0.2575 1
O O9 1 0.2084 0.6767 0.1438 1
O O10 1 0.2742 0.9308 0.2592 1
O O11 1 0.2836 0.0338 0.9284 1
O O12 1 0.3371 0.0253 0.5657 1
O O13 1 0.4754 0.4560 0.0385 1
O O14 1 0.5884 0.7037 0.7329 1
O O15 1 0.7072 0.3434 0.8245 1
O O16 1 0.7772 0.0275 0.7249 1
O O17 1 0.7944 0.9525 0.4537 1
O O18 1 0.8300 0.9379 0.0969 1
O O19 1 0.9764 0.5491 0.9434 1
] | 3.074 | 0.038 | 0.554 | 0.0438 |
MP | Na2Mg3H10(SO6)3 | data_[Na8Mg12H40S12O72]
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
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 [Cmc2_1]
_cell_length_a [20.4286]
_cell_length_b [7.3276]
_cell_length_c [10.0957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2Mg3H10(SO6)3]
_chemical_formula_sum '[Na8 Mg12 H40 S12 O72]'
_cell_volume [1511.2432]
_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 0.2111 0.0224 0.2309 1
Mg Mg1 8 0.0786 0.4351 0.7215 1
Mg Mg2 4 0.0000 0.2218 0.0060 1
H H3 8 0.0838 0.0809 0.6329 1
H H4 8 0.1372 0.2755 0.3804 1
H H5 8 0.1391 0.1884 0.5613 1
H H6 8 0.2105 0.2723 0.4423 1
H H7 4 0.0000 0.1819 0.7691 1
H H8 4 0.0000 0.4376 0.5106 1
S S9 8 0.1554 0.3101 0.0016 1
S S10 4 0.0000 0.1949 0.3190 1
O O11 8 0.0587 0.3172 0.3206 1
O O12 8 0.0975 0.1895 0.0111 1
O O13 8 0.1167 0.1758 0.6500 1
O O14 8 0.1534 0.4528 0.1081 1
O O15 8 0.1572 0.4008 0.8690 1
O O16 8 0.1733 0.1965 0.4122 1
O O17 8 0.2147 0.1959 0.0222 1
O O18 4 0.0000 0.0742 0.4348 1
O O19 4 0.0000 0.0825 0.1945 1
O O20 4 0.0000 0.3025 0.8114 1
O O21 4 0.0000 0.4854 0.0896 1
] | 4.803 | 0.034 | 0.6631 | 0.0402 |
MP | LiCr4(PO4)3 | data_[Li4Cr16P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.5646]
_cell_length_b [12.5949]
_cell_length_c [7.3548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiCr4(PO4)3]
_chemical_formula_sum '[Li4 Cr16 P12 O48]'
_cell_volume [995.3169]
_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 0.0062 0.2500 1
Cr Cr1 8 0.2235 0.1626 0.1510 1
Cr Cr2 4 0.0000 0.2669 0.2500 1
Cr Cr3 4 0.0000 0.4931 0.7500 1
P P4 8 0.2265 0.1102 0.6094 1
P P5 4 0.0000 0.2780 0.7500 1
O O6 8 0.0435 0.2106 0.9482 1
O O7 8 0.0961 0.3632 0.7584 1
O O8 8 0.1336 0.3932 0.3417 1
O O9 8 0.1425 0.1573 0.3816 1
O O10 8 0.1743 0.0027 0.0963 1
O O11 8 0.2267 0.1783 0.7814 1
] | 2.052 | 0.041 | 0.4608 | 0.0465 |
MP | RbSrSiHO4 | data_[Rb2Sr2Si2H2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
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 [P2_1]
_cell_length_a [5.8567]
_cell_length_b [7.9137]
_cell_length_c [5.9049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.2497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [RbSrSiHO4]
_chemical_formula_sum '[Rb2 Sr2 Si2 H2 O8]'
_cell_volume [238.7860]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.3597 0.7314 0.7183 1
Sr Sr1 2 0.0127 0.9845 0.0090 1
Si Si2 2 0.3113 0.2456 0.6217 1
H H3 2 0.4922 0.0065 0.5390 1
O O4 2 0.1217 0.2398 0.3047 1
O O5 2 0.1496 0.2383 0.7826 1
O O6 2 0.4771 0.9023 0.2922 1
O O7 2 0.4910 0.5686 0.3015 1
] | 4.058 | 0.018 | 0.6213 | 0.0243 |
MP | Li2MoO3 | data_[Li16Mo8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1631]
_cell_length_b [8.6679]
_cell_length_c [10.4116]
_cell_angle_alpha [66.7336]
_cell_angle_beta [73.4023]
_cell_angle_gamma [89.7518]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2MoO3]
_chemical_formula_sum '[Li16 Mo8 O24]'
_cell_volume [485.9462]
_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 2 0.1679 0.6632 0.6733 1
Li Li1 2 0.1719 0.1751 0.1611 1
Li Li2 2 0.1742 0.6627 0.1626 1
Li Li3 2 0.3383 0.3440 0.3193 1
Li Li4 2 0.3448 0.3383 0.8405 1
Li Li5 1 0.0000 0.0000 0.0000 1
Li Li6 1 0.0000 0.0000 0.5000 1
Li Li7 1 0.5000 0.0000 0.0000 1
Li Li8 1 0.5000 0.0000 0.5000 1
Li Li9 1 0.5000 0.5000 0.0000 1
Li Li10 1 0.5000 0.5000 0.5000 1
Mo Mo11 2 0.1692 0.1660 0.6680 1
Mo Mo12 2 0.3336 0.8321 0.3319 1
Mo Mo13 2 0.3416 0.8272 0.8408 1
Mo Mo14 1 0.0000 0.5000 0.0000 1
Mo Mo15 1 0.0000 0.5000 0.5000 1
O O16 2 0.0032 0.7524 0.4973 1
O O17 2 0.0184 0.7442 0.9900 1
O O18 2 0.1448 0.4256 0.1522 1
O O19 2 0.1544 0.9097 0.1828 1
O O20 2 0.1657 0.4006 0.6653 1
O O21 2 0.1804 0.9270 0.6728 1
O O22 2 0.3197 0.5824 0.8402 1
O O23 2 0.3276 0.5970 0.3337 1
O O24 2 0.3371 0.0818 0.8328 1
O O25 2 0.3496 0.0741 0.3265 1
O O26 2 0.4928 0.2396 0.5164 1
O O27 2 0.4936 0.7558 0.9918 1
] | 1.457 | 0.018 | 0.3877 | 0.0243 |
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 [Pnma]
_cell_length_a [6.3875]
_cell_length_b [14.3678]
_cell_length_c [9.9994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiFe4(PO4)3]
_chemical_formula_sum '[Li4 Fe16 P12 O48]'
_cell_volume [917.6919]
_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 0.0548 0.7500 0.7410 1
Fe Fe1 8 0.1419 0.1124 0.8433 1
Fe Fe2 8 0.1462 0.0946 0.4422 1
P P3 8 0.1453 0.0731 0.1317 1
P P4 4 0.0039 0.2500 0.5929 1
O O5 8 0.0299 0.6089 0.9641 1
O O6 8 0.0797 0.5149 0.2119 1
O O7 8 0.1002 0.1590 0.6486 1
O O8 8 0.1715 0.5503 0.5297 1
O O9 8 0.2106 0.1471 0.2349 1
O O10 4 0.0548 0.2500 0.4414 1
O O11 4 0.2368 0.7500 0.3817 1
] | 3.64 | 0.542 | 0.5947 | 0.3118 |
MP | MoS2Cl3 | data_[Mo4S8Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2530]
_cell_length_b [7.7138]
_cell_length_c [14.3666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoS2Cl3]
_chemical_formula_sum '[Mo4 S8 Cl12]'
_cell_volume [632.0441]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.2981 0.0933 0.4948 1
S S1 4 0.3149 0.7167 0.9521 1
S S2 4 0.3411 0.5489 0.8515 1
Cl Cl3 4 0.1418 0.5717 0.1105 1
Cl Cl4 4 0.2244 0.1695 0.0837 1
Cl Cl5 4 0.2355 0.1790 0.8651 1
] | 1.438 | 0.0 | 0.385 | 0.0 |
MP | MgAl8Fe3Si8(H2O5)8 | data_[Mg2Al16Fe6Si16H32O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
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 [C2]
_cell_length_a [13.8770]
_cell_length_b [20.4258]
_cell_length_c [5.1776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgAl8Fe3Si8(H2O5)8]
_chemical_formula_sum '[Mg2 Al16 Fe6 Si16 H32 O80]'
_cell_volume [1467.5874]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.1241 0.0000 1
Al Al1 4 0.1915 0.2493 0.9992 1
Al Al2 4 0.1927 0.7500 0.5002 1
Al Al3 2 0.0000 0.0393 0.5000 1
Al Al4 2 0.0000 0.4614 0.5000 1
Al Al5 2 0.0000 0.5387 0.0000 1
Al Al6 2 0.0000 0.9623 0.0000 1
Fe Fe7 2 0.0000 0.3747 0.0000 1
Fe Fe8 2 0.0000 0.6253 0.5000 1
Fe Fe9 2 0.0000 0.8749 0.5000 1
Si Si10 4 0.1929 0.1208 0.3330 1
Si Si11 4 0.1936 0.3792 0.6658 1
Si Si12 4 0.1937 0.8794 0.8343 1
Si Si13 4 0.1944 0.6204 0.1663 1
H H14 4 0.0868 0.2014 0.6935 1
H H15 4 0.0880 0.2975 0.3108 1
H H16 4 0.0880 0.7976 0.1883 1
H H17 4 0.0881 0.7024 0.8112 1
H H18 4 0.1373 0.4606 0.1630 1
H H19 4 0.1374 0.9607 0.3376 1
H H20 4 0.1374 0.5394 0.6638 1
H H21 4 0.1374 0.0395 0.8347 1
O O22 4 0.0676 0.0351 0.8235 1
O O23 4 0.0679 0.4666 0.1765 1
O O24 4 0.0679 0.5335 0.6766 1
O O25 4 0.0680 0.9673 0.3237 1
O O26 4 0.0796 0.1017 0.3406 1
O O27 4 0.0811 0.3995 0.6503 1
O O28 4 0.0813 0.9004 0.8492 1
O O29 4 0.0817 0.6003 0.1515 1
O O30 4 0.1004 0.1895 0.8713 1
O O31 4 0.1009 0.3083 0.1318 1
O O32 4 0.1012 0.6914 0.6324 1
O O33 4 0.1012 0.8087 0.3670 1
O O34 4 0.2046 0.2992 0.6812 1
O O35 4 0.2049 0.7995 0.8190 1
O O36 4 0.2051 0.2006 0.3188 1
O O37 4 0.2055 0.7004 0.1817 1
O O38 4 0.2454 0.4120 0.9238 1
O O39 4 0.2454 0.9119 0.5757 1
O O40 4 0.2455 0.0878 0.0767 1
O O41 4 0.2474 0.5878 0.4236 1
] | 3.598 | 0.016 | 0.5919 | 0.0221 |
MP | Cs2Co(NO3)4 | data_[Cs8Co4N16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0420]
_cell_length_b [12.8816]
_cell_length_c [13.7758]
_cell_angle_alpha [101.6453]
_cell_angle_beta [93.3439]
_cell_angle_gamma [105.8883]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Co(NO3)4]
_chemical_formula_sum '[Cs8 Co4 N16 O48]'
_cell_volume [1334.5012]
_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 2 0.0698 0.3635 0.9024 1
Cs Cs1 2 0.1765 0.8815 0.4160 1
Cs Cs2 2 0.2877 0.5157 0.6230 1
Cs Cs3 2 0.2923 0.1213 0.0729 1
Co Co4 2 0.1100 0.8321 0.7242 1
Co Co5 2 0.4700 0.6882 0.2422 1
N N6 2 0.0508 0.0214 0.7825 1
N N7 2 0.1056 0.6879 0.8644 1
N N8 2 0.1940 0.5795 0.3537 1
N N9 2 0.1970 0.2841 0.3743 1
N N10 2 0.3143 0.1778 0.6060 1
N N11 2 0.4140 0.4917 0.1185 1
N N12 2 0.4274 0.8114 0.1223 1
N N13 2 0.4427 0.8953 0.6995 1
O O14 2 0.0130 0.1082 0.8134 1
O O15 2 0.0243 0.7487 0.9100 1
O O16 2 0.0507 0.2624 0.4112 1
O O17 2 0.0681 0.9867 0.6911 1
O O18 2 0.0725 0.9584 0.8414 1
O O19 2 0.1046 0.6263 0.3090 1
O O20 2 0.1299 0.5188 0.4106 1
O O21 2 0.1455 0.6141 0.8992 1
O O22 2 0.1527 0.7010 0.7777 1
O O23 2 0.1884 0.2469 0.2804 1
O O24 2 0.2072 0.1197 0.5344 1
O O25 2 0.2809 0.2571 0.6684 1
O O26 2 0.2916 0.5369 0.1186 1
O O27 2 0.3155 0.8436 0.6294 1
O O28 2 0.3195 0.7763 0.1830 1
O O29 2 0.3356 0.3377 0.4277 1
O O30 2 0.3567 0.5949 0.3414 1
O O31 2 0.3932 0.8646 0.0627 1
O O32 2 0.3988 0.9144 0.7878 1
O O33 2 0.4007 0.3982 0.0674 1
O O34 2 0.4042 0.0764 0.3179 1
O O35 2 0.4299 0.2145 0.8716 1
O O36 2 0.4432 0.4498 0.8245 1
O O37 2 0.4634 0.1640 0.6244 1
] | 2.827 | 0.106 | 0.5342 | 0.0971 |
MP | Na3AgS2 | data_[Na12Ag4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.4463]
_cell_length_b [12.6443]
_cell_length_c [7.0122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Na3AgS2]
_chemical_formula_sum '[Na12 Ag4 S8]'
_cell_volume [571.5598]
_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 0.2321 0.2500 1
Na Na1 4 0.0000 0.5000 0.2500 1
Ag Ag2 4 0.0000 0.0000 0.0000 1
S S3 8 0.2300 0.3685 0.5000 1
] | 2.175 | 0.0 | 0.4738 | 0.0 |
MP | GdCO4 | data_[Gd4C4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [4.9381]
_cell_length_b [7.2834]
_cell_length_c [8.3649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [GdCO4]
_chemical_formula_sum '[Gd4 C4 O16]'
_cell_volume [300.8484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0021 0.8922 0.3312 1
C C1 4 0.0028 0.9495 0.6789 1
O O2 4 0.0082 0.5515 0.6970 1
O O3 4 0.0202 0.1994 0.3782 1
O O4 4 0.2136 0.4005 0.8965 1
O O5 4 0.2379 0.9027 0.6210 1
] | 0.385 | 0.058 | 0.1721 | 0.061 |
MP | K3MoF6 | data_[K12Mo4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2017]
_cell_length_b [9.2017]
_cell_length_c [9.2017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3MoF6]
_chemical_formula_sum '[K12 Mo4 F24]'
_cell_volume [779.1081]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2276 1
] | 3.353 | 0.0 | 0.5748 | 0.0 |
MP | GaCuO2 | data_[Ga2Cu2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.0134]
_cell_length_b [3.0134]
_cell_length_c [11.5479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GaCuO2]
_chemical_formula_sum '[Ga2 Cu2 O4]'
_cell_volume [90.8132]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.4119 1
] | 0.781 | 0.0 | 0.272 | 0.0 |
MP | La2Te4Pb | data_[La8Te16Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.7485]
_cell_length_b [9.7485]
_cell_length_c [9.7772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La2Te4Pb]
_chemical_formula_sum '[La8 Te16 Pb4]'
_cell_volume [929.1555]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1288 0.7500 0.1250 1
Te Te1 16 0.0760 0.6720 0.4460 1
Pb Pb2 4 0.0000 0.0000 0.5000 1
] | 1.249 | 0.03 | 0.3568 | 0.0364 |
MP | Ba2GaP4HO14 | data_[Ba2Ga1P4H1O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
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 [4.8490]
_cell_length_b [7.6636]
_cell_length_c [8.6801]
_cell_angle_alpha [108.0791]
_cell_angle_beta [97.0380]
_cell_angle_gamma [105.7794]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2GaP4HO14]
_chemical_formula_sum '[Ba2 Ga1 P4 H1 O14]'
_cell_volume [287.4355]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.1460 0.4736 0.7410 1
Ga Ga1 1 0.0000 0.0000 0.0000 1
P P2 2 0.3745 0.1718 0.3742 1
P P3 2 0.4542 0.8170 0.1387 1
H H4 1 0.0000 0.0000 0.5000 1
O O5 2 0.1566 0.1480 0.4884 1
O O6 2 0.2199 0.1324 0.8676 1
O O7 2 0.2519 0.2069 0.2173 1
O O8 2 0.2609 0.8378 0.9949 1
O O9 2 0.3341 0.6694 0.5331 1
O O10 2 0.3440 0.6124 0.1420 1
O O11 2 0.4206 0.9603 0.3115 1
] | 5.037 | 0.003 | 0.675 | 0.0058 |
MP | Ti3N4 | data_[Ti12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [8.5346]
_cell_length_b [8.5346]
_cell_length_c [6.3330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Ti3N4]
_chemical_formula_sum '[Ti12 N16]'
_cell_volume [399.4925]
_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
[
Ti Ti0 6 0.0809 0.8267 0.9778 1
Ti Ti1 6 0.0850 0.5051 0.6912 1
N N2 6 0.0132 0.6844 0.7258 1
N N3 6 0.0449 0.3841 0.9624 1
N N4 2 0.0000 0.0000 0.4678 1
N N5 2 0.3333 0.6667 0.6260 1
] | 1.759 | 0.122 | 0.4272 | 0.108 |
MP | Sr3P2 | data_[Sr48P32]
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
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.3777]
_cell_length_b [9.3777]
_cell_length_c [28.0466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr3P2]
_chemical_formula_sum '[Sr48 P32]'
_cell_volume [2466.4606]
_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 16 0.0577 0.1918 0.5642 1
Sr Sr1 16 0.0661 0.3057 0.3608 1
Sr Sr2 16 0.0799 0.1653 0.2306 1
P P3 16 0.1478 0.2392 0.7875 1
P P4 8 0.0000 0.0000 0.3362 1
P P5 8 0.1211 0.2500 0.1250 1
] | 0.395 | 0.0 | 0.1751 | 0.0 |
MP | Na2Hf(SO5)3 | data_[Na8Hf4S12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.9660]
_cell_length_b [7.8884]
_cell_length_c [22.5178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2Hf(SO5)3]
_chemical_formula_sum '[Na8 Hf4 S12 O60]'
_cell_volume [1237.3637]
_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 0.0089 0.3323 0.6602 1
Na Na1 4 0.2183 0.7285 0.3163 1
Hf Hf2 4 0.1674 0.0681 0.0842 1
S S3 4 0.0030 0.6067 0.5666 1
S S4 4 0.1661 0.3664 0.3967 1
S S5 4 0.1991 0.9403 0.7053 1
O O6 4 0.0376 0.8367 0.7270 1
O O7 4 0.0420 0.8163 0.0907 1
O O8 4 0.0456 0.3224 0.0686 1
O O9 4 0.0844 0.7834 0.5674 1
O O10 4 0.0894 0.0922 0.9945 1
O O11 4 0.1397 0.0476 0.6517 1
O O12 4 0.1441 0.5620 0.4007 1
O O13 4 0.1458 0.0880 0.8882 1
O O14 4 0.1476 0.0876 0.5270 1
O O15 4 0.1511 0.1736 0.1751 1
O O16 4 0.1552 0.4799 0.5729 1
O O17 4 0.2014 0.6988 0.9413 1
O O18 4 0.2135 0.5831 0.2222 1
O O19 4 0.2150 0.9557 0.2514 1
O O20 4 0.2203 0.3227 0.3359 1
] | 0.198 | 0.236 | 0.1074 | 0.176 |
MP | K2TmCuCl6 | data_[K8Tm4Cu4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2853]
_cell_length_b [10.2853]
_cell_length_c [10.2853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2TmCuCl6]
_chemical_formula_sum '[K8 Tm4 Cu4 Cl24]'
_cell_volume [1088.0437]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Tm Tm1 4 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2524 1
] | 2.467 | 0.052 | 0.5025 | 0.056 |
MP | Sm2Ti2S2O5 | data_[Sm4Ti4S4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8429]
_cell_length_b [3.8429]
_cell_length_c [23.2286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm2Ti2S2O5]
_chemical_formula_sum '[Sm4 Ti4 S4 O10]'
_cell_volume [343.0396]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.1661 1
Ti Ti1 4 0.0000 0.0000 0.4220 1
S S2 4 0.0000 0.0000 0.2958 1
O O3 8 0.0000 0.5000 0.0977 1
O O4 2 0.0000 0.0000 0.5000 1
] | 0.78 | 0.0 | 0.2718 | 0.0 |
MP | Na9Hg | data_[Na18Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [13.3514]
_cell_length_b [23.1365]
_cell_length_c [32.8971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Na9Hg]
_chemical_formula_sum '[Na18 Hg2]'
_cell_volume [10162.1101]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1245 0.1277 0.0000 1
Na Na1 4 0.0000 0.0000 0.2483 1
Na Na2 4 0.2500 0.2500 0.0000 1
Na Na3 2 0.0000 0.0000 0.5000 1
Hg Hg4 2 0.0000 0.0000 0.0000 1
] | 0.058 | 0.689 | 0.0423 | 0.3632 |
MP | Li3NiPCO7 | data_[Li6Ni2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
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 [4.8815]
_cell_length_b [6.3439]
_cell_length_c [8.5331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3NiPCO7]
_chemical_formula_sum '[Li6 Ni2 P2 C2 O14]'
_cell_volume [263.5793]
_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 0.2213 0.2568 0.3609 1
Li Li1 2 0.2280 0.7390 0.1098 1
Li Li2 2 0.2434 0.0178 0.7183 1
Ni Ni3 2 0.2526 0.5042 0.7382 1
P P4 2 0.2757 0.7525 0.4098 1
C C5 2 0.2853 0.2369 0.0444 1
O O6 2 0.0295 0.2284 0.0681 1
O O7 2 0.1470 0.9441 0.3180 1
O O8 2 0.1770 0.5588 0.3120 1
O O9 2 0.1950 0.7497 0.5822 1
O O10 2 0.3641 0.2627 0.8998 1
O O11 2 0.4039 0.2750 0.5881 1
O O12 2 0.4736 0.2243 0.1588 1
] | 3.505 | 0.073 | 0.5855 | 0.0729 |
MP | Ba3ZnSb2O9 | data_[Ba6Zn2Sb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.9457]
_cell_length_b [5.9457]
_cell_length_c [14.6753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3ZnSb2O9]
_chemical_formula_sum '[Ba6 Zn2 Sb4 O18]'
_cell_volume [449.2934]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.0892 1
Ba Ba1 2 0.0000 0.0000 0.2500 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
Sb Sb3 4 0.3333 0.6667 0.6516 1
O O4 12 0.1691 0.3382 0.5844 1
O O5 6 0.0369 0.5184 0.7500 1
] | 1.968 | 0.0 | 0.4516 | 0.0 |
MP | La2MoO6 | data_[La4Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [4.3171]
_cell_length_b [4.3171]
_cell_length_c [16.3088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [La2MoO6]
_chemical_formula_sum '[La4 Mo2 O12]'
_cell_volume [303.9517]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.3196 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
O O2 8 0.2329 0.2329 0.9327 1
O O3 4 0.0000 0.5000 0.2500 1
] | 3.599 | 0.06 | 0.5919 | 0.0626 |
MP | Ca2ZnGe | data_[Ca4Zn2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.0760]
_cell_length_b [12.1104]
_cell_length_c [17.0871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca2ZnGe]
_chemical_formula_sum '[Ca4 Zn2 Ge2]'
_cell_volume [2498.8895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2323 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Ge Ge2 2 0.0000 0.5000 0.5000 1
] | 0.006 | 1.762 | 0.007 | 0.6167 |
MP | Mg5(HO3)2 | data_[Mg5H2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.0473]
_cell_length_b [3.0473]
_cell_length_c [14.8121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg5(HO3)2]
_chemical_formula_sum '[Mg5 H2 O6]'
_cell_volume [119.1182]
_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 0.3333 0.6667 0.8346 1
Mg Mg1 2 0.3333 0.6667 0.3312 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
H H3 2 0.3333 0.6667 0.5312 1
O O4 2 0.0000 0.0000 0.2482 1
O O5 2 0.3333 0.6667 0.0827 1
O O6 2 0.3333 0.6667 0.5966 1
] | 3.868 | 0.015 | 0.6095 | 0.021 |
MP | BaCO3 | data_[Ba2C2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5129]
_cell_length_b [5.5129]
_cell_length_c [5.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaCO3]
_chemical_formula_sum '[Ba2 C2 O6]'
_cell_volume [149.7857]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.7500 1
C C1 2 0.0000 0.0000 0.2500 1
O O2 6 0.1368 0.2736 0.2500 1
] | 3.976 | 0.104 | 0.6163 | 0.0957 |
MP | Li3Si2BiO7 | data_[Li18Si12Bi6O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.0559]
_cell_length_b [9.0559]
_cell_length_c [13.8647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Li3Si2BiO7]
_chemical_formula_sum '[Li18 Si12 Bi6 O42]'
_cell_volume [984.6956]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0143 0.3278 0.0880 1
Li Li1 6 0.0157 0.3287 0.4133 1
Li Li2 2 0.0000 0.0000 0.4996 1
Li Li3 2 0.3333 0.6667 0.2517 1
Li Li4 2 0.3333 0.6667 0.7622 1
Si Si5 6 0.0196 0.3452 0.8591 1
Si Si6 6 0.0200 0.3453 0.6412 1
Bi Bi7 2 0.0000 0.0000 0.2502 1
Bi Bi8 2 0.3333 0.6667 0.0221 1
Bi Bi9 2 0.3333 0.6667 0.4806 1
O O10 6 0.0865 0.8631 0.3647 1
O O11 6 0.0875 0.8630 0.1363 1
O O12 6 0.0999 0.5672 0.1290 1
O O13 6 0.1016 0.5689 0.3716 1
O O14 6 0.1188 0.4113 0.7501 1
O O15 6 0.1743 0.4080 0.5618 1
O O16 6 0.1773 0.4120 0.9365 1
] | 3.785 | 0.066 | 0.6042 | 0.0675 |
MP | LiFeF3 | data_[Li18Fe18F54]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9120]
_cell_length_b [7.9736]
_cell_length_c [21.2672]
_cell_angle_alpha [83.0105]
_cell_angle_beta [82.8873]
_cell_angle_gamma [89.0645]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiFeF3]
_chemical_formula_sum '[Li18 Fe18 F54]'
_cell_volume [1154.4352]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1089 0.7043 0.7044 1
Li Li1 2 0.1751 0.0031 0.9109 1
Li Li2 2 0.2537 0.2980 0.1358 1
Li Li3 2 0.2570 0.6856 0.5557 1
Li Li4 2 0.3053 0.9746 0.7680 1
Li Li5 2 0.3382 0.6015 0.3483 1
Li Li6 2 0.3806 0.2817 0.9842 1
Li Li7 2 0.4651 0.5689 0.2038 1
Li Li8 2 0.4864 0.1321 0.5790 1
Fe Fe9 2 0.0077 0.3271 0.8112 1
Fe Fe10 2 0.0572 0.9897 0.4180 1
Fe Fe11 2 0.1041 0.6482 0.0336 1
Fe Fe12 2 0.1506 0.3178 0.6537 1
Fe Fe13 2 0.1913 0.9508 0.2618 1
Fe Fe14 2 0.2321 0.3048 0.4931 1
Fe Fe15 2 0.2347 0.6326 0.8673 1
Fe Fe16 2 0.3935 0.9559 0.1004 1
Fe Fe17 2 0.4152 0.2375 0.3366 1
F F18 2 0.0269 0.8331 0.0998 1
F F19 2 0.0320 0.4745 0.7155 1
F F20 2 0.0395 0.8295 0.5160 1
F F21 2 0.0585 0.4744 0.1266 1
F F22 2 0.0963 0.1366 0.3272 1
F F23 2 0.1057 0.1422 0.7404 1
F F24 2 0.1195 0.7723 0.9387 1
F F25 2 0.1385 0.7859 0.3516 1
F F26 2 0.1485 0.4611 0.5612 1
F F27 2 0.1762 0.4455 0.9716 1
F F28 2 0.1875 0.7621 0.7786 1
F F29 2 0.1991 0.0717 0.1770 1
F F30 2 0.2027 0.1190 0.5778 1
F F31 2 0.2647 0.7406 0.2058 1
F F32 2 0.2655 0.3989 0.4032 1
F F33 2 0.2730 0.3880 0.8239 1
F F34 2 0.3080 0.7465 0.6346 1
F F35 2 0.3336 0.0504 0.4221 1
F F36 2 0.3513 0.1981 0.0669 1
F F37 2 0.3547 0.0777 0.9565 1
F F38 2 0.3626 0.7031 0.0601 1
F F39 2 0.3854 0.9891 0.8444 1
F F40 2 0.4263 0.4626 0.2865 1
F F41 2 0.4370 0.2930 0.6372 1
F F42 2 0.4578 0.0281 0.2902 1
F F43 2 0.4785 0.7241 0.4978 1
F F44 2 0.4785 0.3879 0.1564 1
] | 3.034 | 0.191 | 0.5509 | 0.1509 |
MP | Hf2CuTc | data_[Hf4Cu2Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cu 1.9000 1.3500 0.8200
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0082]
_cell_length_b [11.0936]
_cell_length_c [15.7896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2CuTc]
_chemical_formula_sum '[Hf4 Cu2 Tc2]'
_cell_volume [1753.0673]
_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
[
Hf Hf0 4 0.2251 0.5000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
Tc Tc2 2 0.0000 0.5000 0.5000 1
] | 0.252 | 3.574 | 0.1279 | 0.8514 |
MP | Li2FeF4 | data_[Li8Fe4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4687]
_cell_length_b [2.8891]
_cell_length_c [10.2680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li8 Fe4 F16]'
_cell_volume [280.8972]
_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 0.0621 0.7500 0.8783 1
Li Li1 4 0.0805 0.7500 0.3973 1
Fe Fe2 4 0.2396 0.2500 0.1571 1
F F3 4 0.0613 0.2500 0.2765 1
F F4 4 0.1013 0.7500 0.0633 1
F F5 4 0.1258 0.2500 0.5463 1
F F6 4 0.1949 0.2500 0.8068 1
] | 3.732 | 0.074 | 0.6008 | 0.0737 |
MP | Ga41N11O45 | data_[Ga82N22O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Cm]
_cell_length_a [10.2889]
_cell_length_b [5.9540]
_cell_length_c [34.2110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ga41N11O45]
_chemical_formula_sum '[Ga82 N22 O90]'
_cell_volume [2085.1035]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0343 0.2572 0.3565 1
Ga Ga1 4 0.1036 0.2431 0.0748 1
Ga Ga2 4 0.1766 0.2657 0.7854 1
Ga Ga3 4 0.2487 0.2343 0.4989 1
Ga Ga4 4 0.3194 0.2571 0.2157 1
Ga Ga5 4 0.3907 0.2350 0.9287 1
Ga Ga6 4 0.4623 0.2656 0.6422 1
Ga Ga7 2 0.0295 0.0000 0.5553 1
Ga Ga8 2 0.0493 0.5000 0.1640 1
Ga Ga9 2 0.0669 0.0000 0.7128 1
Ga Ga10 2 0.0978 0.5000 0.2648 1
Ga Ga11 2 0.1206 0.0000 0.8741 1
Ga Ga12 2 0.1375 0.5000 0.9282 1
Ga Ga13 2 0.1409 0.5000 0.4262 1
Ga Ga14 2 0.1700 0.0000 0.9829 1
Ga Ga15 2 0.1836 0.0000 0.1492 1
Ga Ga16 2 0.1921 0.5000 0.5879 1
Ga Ga17 2 0.2086 0.0000 0.6417 1
Ga Ga18 2 0.2434 0.5000 0.6986 1
Ga Ga19 2 0.2739 0.0000 0.3005 1
Ga Ga20 2 0.2814 0.5000 0.8560 1
Ga Ga21 2 0.2865 0.5000 0.3548 1
Ga Ga22 2 0.3167 0.0000 0.4111 1
Ga Ga23 2 0.3350 0.5000 0.0183 1
Ga Ga24 2 0.3522 0.0000 0.0742 1
Ga Ga25 2 0.3529 0.0000 0.5696 1
Ga Ga26 2 0.3764 0.5000 0.1271 1
Ga Ga27 2 0.4062 0.0000 0.7311 1
Ga Ga28 2 0.4229 0.5000 0.7849 1
Ga Ga29 2 0.4426 0.5000 0.2794 1
Ga Ga30 2 0.4578 0.0000 0.8419 1
Ga Ga31 2 0.4795 0.5000 0.4459 1
Ga Ga32 2 0.4941 0.0000 0.0002 1
Ga Ga33 2 0.4946 0.0000 0.4983 1
N N34 2 0.0396 0.0000 0.6110 1
N N35 2 0.0441 0.0000 0.1060 1
N N36 2 0.1210 0.5000 0.8210 1
N N37 2 0.1929 0.0000 0.5345 1
N N38 2 0.2538 0.5000 0.7543 1
N N39 2 0.2687 0.5000 0.2499 1
N N40 2 0.3256 0.0000 0.4672 1
N N41 2 0.3352 0.0000 0.9643 1
N N42 2 0.4067 0.5000 0.6778 1
N N43 2 0.4682 0.0000 0.8977 1
N N44 2 0.4825 0.0000 0.3908 1
O O45 4 0.0032 0.2391 0.7508 1
O O46 4 0.0709 0.2599 0.9649 1
O O47 4 0.0758 0.2624 0.4647 1
O O48 4 0.1431 0.7613 0.6786 1
O O49 4 0.1511 0.2549 0.1779 1
O O50 4 0.2155 0.2643 0.3914 1
O O51 4 0.2174 0.2606 0.8939 1
O O52 4 0.2802 0.2427 0.1033 1
O O53 4 0.2890 0.2388 0.6076 1
O O54 4 0.3575 0.2611 0.8218 1
O O55 4 0.3634 0.2629 0.3240 1
O O56 4 0.4290 0.2385 0.5353 1
O O57 4 0.4312 0.2374 0.0367 1
O O58 4 0.4921 0.2445 0.2515 1
O O59 2 0.0219 0.5000 0.6079 1
O O60 2 0.0291 0.5000 0.1030 1
O O61 2 0.0986 0.0000 0.3235 1
O O62 2 0.1039 0.0000 0.8172 1
O O63 2 0.1141 0.5000 0.3246 1
O O64 2 0.1626 0.5000 0.0364 1
O O65 2 0.1757 0.5000 0.5312 1
O O66 2 0.1799 0.0000 0.0391 1
O O67 2 0.2361 0.0000 0.7511 1
O O68 2 0.2565 0.0000 0.2471 1
O O69 2 0.3082 0.5000 0.4650 1
O O70 2 0.3176 0.5000 0.9603 1
O O71 2 0.3737 0.0000 0.1783 1
O O72 2 0.3843 0.5000 0.1804 1
O O73 2 0.3896 0.0000 0.6742 1
O O74 2 0.4506 0.5000 0.8941 1
O O75 2 0.4648 0.5000 0.3900 1
] | 0.029 | 0.08 | 0.0246 | 0.0783 |
MP | K6BiH3(Cl2F)4 | data_[K12Bi2H6Cl16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [9.2526]
_cell_length_b [9.2526]
_cell_length_c [14.6680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K6BiH3(Cl2F)4]
_chemical_formula_sum '[K12 Bi2 H6 Cl16 F8]'
_cell_volume [1087.4969]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0000 0.5000 0.0000 1
K K1 6 0.1789 0.3578 0.2500 1
Bi Bi2 2 0.0000 0.0000 0.0000 1
H H3 6 0.1566 0.5783 0.7500 1
Cl Cl4 12 0.1399 0.2798 0.6074 1
Cl Cl5 4 0.3333 0.6667 0.1065 1
F F6 6 0.0312 0.5156 0.7500 1
F F7 2 0.3333 0.6667 0.7500 1
] | 4.169 | 0.0 | 0.6279 | 0.0 |
MP | Mn2HgO4 | data_[Mn8Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.9686]
_cell_length_b [5.9686]
_cell_length_c [10.1462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Mn2HgO4]
_chemical_formula_sum '[Mn8 Hg4 O16]'
_cell_volume [361.4507]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.0000 0.2500 0.6250 1
Hg Hg1 4 0.0000 0.0000 0.0000 1
O O2 16 0.0000 0.2137 0.3945 1
] | 0.543 | 0.009 | 0.2164 | 0.014 |
MP | Al5CuS8 | data_[Al20Cu4S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.0078]
_cell_length_b [10.0078]
_cell_length_c [10.0078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Al5CuS8]
_chemical_formula_sum '[Al20 Cu4 S32]'
_cell_volume [1002.3508]
_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 16 0.1319 0.1319 0.1319 1
Al Al1 4 0.2500 0.2500 0.7500 1
Cu Cu2 4 0.0000 0.0000 0.5000 1
S S3 16 0.1165 0.1165 0.8835 1
S S4 16 0.1319 0.1319 0.3681 1
] | 1.422 | 0.0 | 0.3827 | 0.0 |
MP | Mn2PO5 | data_[Mn16P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3562]
_cell_length_b [6.6667]
_cell_length_c [9.8446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.3045]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2PO5]
_chemical_formula_sum '[Mn16 P8 O40]'
_cell_volume [748.9610]
_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
[
Mn Mn0 8 0.0401 0.2565 0.4784 1
Mn Mn1 8 0.1361 0.3917 0.8344 1
P P2 8 0.1821 0.0866 0.3093 1
O O3 8 0.0141 0.4033 0.8852 1
O O4 8 0.0858 0.0200 0.1417 1
O O5 8 0.1339 0.2728 0.3524 1
O O6 8 0.2052 0.3581 0.6923 1
O O7 8 0.2110 0.0820 0.9331 1
] | 0.509 | 0.007 | 0.2075 | 0.0115 |
MP | K2SnHgSe4 | data_[K4Sn2Hg2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.2377]
_cell_length_b [8.2377]
_cell_length_c [7.1385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K2SnHgSe4]
_chemical_formula_sum '[K4 Sn2 Hg2 Se8]'
_cell_volume [484.4159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.0000 1
Sn Sn1 2 0.0000 0.0000 0.5000 1
Hg Hg2 2 0.0000 0.0000 0.0000 1
Se Se3 8 0.1712 0.1712 0.2694 1
] | 1.478 | 0.0 | 0.3906 | 0.0 |
MP | UF3 | data_[U4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8198]
_cell_length_b [5.8198]
_cell_length_c [5.8198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UF3]
_chemical_formula_sum '[U4 F12]'
_cell_volume [197.1172]
_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
F F1 8 0.2500 0.2500 0.2500 1
F F2 4 0.0000 0.0000 0.5000 1
] | 0.255 | 0.151 | 0.129 | 0.1268 |
MP | Li3MnPCO7 | data_[Li12Mn4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9726]
_cell_length_b [8.5818]
_cell_length_c [13.1903]
_cell_angle_alpha [90.5554]
_cell_angle_beta [90.0796]
_cell_angle_gamma [94.5396]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnPCO7]
_chemical_formula_sum '[Li12 Mn4 P4 C4 O28]'
_cell_volume [561.0880]
_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 1 0.2229 0.3523 0.8652 1
Li Li1 1 0.2356 0.0978 0.6282 1
Li Li2 1 0.2363 0.0939 0.1280 1
Li Li3 1 0.2436 0.7195 0.9774 1
Li Li4 1 0.2453 0.7244 0.2678 1
Li Li5 1 0.2456 0.7205 0.7660 1
Li Li6 1 0.2479 0.7274 0.4893 1
Li Li7 1 0.7525 0.2730 0.2436 1
Li Li8 1 0.7543 0.2744 0.5194 1
Li Li9 1 0.7630 0.9054 0.3781 1
Li Li10 1 0.7650 0.9012 0.8700 1
Li Li11 1 0.7651 0.2792 0.7364 1
Mn Mn12 1 0.2240 0.3406 0.3767 1
Mn Mn13 1 0.7477 0.2586 0.9935 1
Mn Mn14 1 0.7767 0.6585 0.6254 1
Mn Mn15 1 0.7792 0.6587 0.1245 1
P P16 1 0.2758 0.4085 0.1237 1
P P17 1 0.2761 0.4088 0.6278 1
P P18 1 0.7182 0.5896 0.8752 1
P P19 1 0.7227 0.5903 0.3739 1
C C20 1 0.2922 0.0379 0.8804 1
C C21 1 0.2970 0.0333 0.3735 1
C C22 1 0.7029 0.9656 0.1254 1
C C23 1 0.7033 0.9668 0.6247 1
O O24 1 0.0440 0.0700 0.8812 1
O O25 1 0.0498 0.0681 0.3734 1
O O26 1 0.1653 0.3100 0.5344 1
O O27 1 0.1696 0.3104 0.2161 1
O O28 1 0.1727 0.3111 0.0297 1
O O29 1 0.1734 0.3130 0.7198 1
O O30 1 0.1874 0.5789 0.6260 1
O O31 1 0.1904 0.5780 0.1260 1
O O32 1 0.3587 0.8934 0.8752 1
O O33 1 0.3597 0.8883 0.3747 1
O O34 1 0.4062 0.5752 0.8759 1
O O35 1 0.4069 0.5774 0.3737 1
O O36 1 0.4859 0.1502 0.8826 1
O O37 1 0.4904 0.1455 0.3725 1
O O38 1 0.5085 0.8562 0.1276 1
O O39 1 0.5110 0.8535 0.6237 1
O O40 1 0.5931 0.4231 0.6250 1
O O41 1 0.5942 0.4197 0.1230 1
O O42 1 0.6403 0.1110 0.6255 1
O O43 1 0.6409 0.1125 0.1232 1
O O44 1 0.8122 0.4215 0.3731 1
O O45 1 0.8218 0.4238 0.8731 1
O O46 1 0.8288 0.6900 0.7840 1
O O47 1 0.8303 0.6896 0.9679 1
O O48 1 0.8311 0.6889 0.2822 1
O O49 1 0.8324 0.6895 0.4664 1
O O50 1 0.9501 0.9327 0.1254 1
O O51 1 0.9517 0.9321 0.6250 1
] | 1.584 | 0.058 | 0.405 | 0.061 |
MP | HfTl2Fe2(MoO4)6 | data_[Hf1Tl2Fe2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.6711]
_cell_length_b [8.6738]
_cell_length_c [8.6738]
_cell_angle_alpha [100.1965]
_cell_angle_beta [99.9650]
_cell_angle_gamma [100.4260]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfTl2Fe2(MoO4)6]
_chemical_formula_sum '[Hf1 Tl2 Fe2 Mo6 O24]'
_cell_volume [617.1302]
_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 0.5000 0.5000 0.0000 1
Tl Tl1 2 0.1606 0.1609 0.1624 1
Fe Fe2 1 0.0000 0.5000 0.5000 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
Mo Mo4 2 0.1958 0.2094 0.6412 1
Mo Mo5 2 0.2100 0.6488 0.2018 1
Mo Mo6 2 0.3514 0.8042 0.7841 1
O O7 2 0.0323 0.1095 0.7047 1
O O8 2 0.0683 0.5538 0.3045 1
O O9 2 0.1108 0.7067 0.0356 1
O O10 2 0.1291 0.3234 0.4954 1
O O11 2 0.1850 0.6670 0.6452 1
O O12 2 0.2922 0.9672 0.8871 1
O O13 2 0.3027 0.0695 0.5520 1
O O14 2 0.3204 0.4954 0.1328 1
O O15 2 0.3305 0.3527 0.8111 1
O O16 2 0.3541 0.8148 0.3336 1
O O17 2 0.4469 0.7016 0.9292 1
O O18 2 0.4976 0.1284 0.3255 1
] | 2.607 | 0.0 | 0.5153 | 0.0 |
MP | Lu2MgSe4 | data_[Lu8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5203]
_cell_length_b [8.5203]
_cell_length_c [8.7848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Lu2MgSe4]
_chemical_formula_sum '[Lu8 Mg4 Se16]'
_cell_volume [637.7296]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 8 0.1319 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0652 0.1946 0.3143 1
] | 1.916 | 0.13 | 0.4457 | 0.1133 |
MP | K2NaNb3O9 | data_[K4Na2Nb6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.1136]
_cell_length_b [4.0088]
_cell_length_c [13.0432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K2NaNb3O9]
_chemical_formula_sum '[K4 Na2 Nb6 O18]'
_cell_volume [404.2307]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.3190 0.0000 0.1643 1
K K1 1 0.4875 0.0000 0.4911 1
K K2 1 0.6527 0.0000 0.8314 1
K K3 1 0.9864 0.0000 0.4975 1
Na Na4 1 0.1404 0.0000 0.8129 1
Na Na5 1 0.8071 0.0000 0.1457 1
Nb Nb6 1 0.1400 0.5000 0.3220 1
Nb Nb7 1 0.3126 0.5000 0.6562 1
Nb Nb8 1 0.4756 0.5000 0.9903 1
Nb Nb9 1 0.6484 0.5000 0.3196 1
Nb Nb10 1 0.8125 0.5000 0.6583 1
Nb Nb11 1 0.9809 0.5000 0.9883 1
O O12 1 0.0010 0.0000 0.0040 1
O O13 1 0.0612 0.5000 0.1706 1
O O14 1 0.0810 0.5000 0.6631 1
O O15 1 0.1663 0.0000 0.3361 1
O O16 1 0.2567 0.5000 0.0153 1
O O17 1 0.2613 0.5000 0.5054 1
O O18 1 0.3336 0.0000 0.6726 1
O O19 1 0.3963 0.5000 0.8389 1
O O20 1 0.4142 0.5000 0.3248 1
O O21 1 0.5065 0.0000 0.0064 1
O O22 1 0.5886 0.5000 0.6791 1
O O23 1 0.6070 0.5000 0.1698 1
O O24 1 0.6701 0.0000 0.3346 1
O O25 1 0.7390 0.5000 0.5064 1
O O26 1 0.7473 0.5000 0.9926 1
O O27 1 0.8404 0.0000 0.6744 1
O O28 1 0.9216 0.5000 0.3468 1
O O29 1 0.9398 0.5000 0.8382 1
] | 1.968 | 0.014 | 0.4516 | 0.0199 |
MP | Na3Ca(BO2)5 | data_[Na6Ca2B10O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5060]
_cell_length_b [7.5282]
_cell_length_c [9.8387]
_cell_angle_alpha [81.3142]
_cell_angle_beta [70.0793]
_cell_angle_gamma [60.2151]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na3Ca(BO2)5]
_chemical_formula_sum '[Na6 Ca2 B10 O20]'
_cell_volume [453.5212]
_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 0.1949 0.9780 0.8252 1
Na Na1 2 0.2324 0.7784 0.4528 1
Na Na2 2 0.2642 0.4618 0.7504 1
Ca Ca3 2 0.2522 0.5259 0.1200 1
B B4 2 0.1146 0.1849 0.0807 1
B B5 2 0.1277 0.2421 0.5544 1
B B6 2 0.2675 0.1443 0.2876 1
B B7 2 0.3865 0.8412 0.1318 1
B B8 2 0.4414 0.2854 0.3938 1
O O9 2 0.0152 0.7431 0.3153 1
O O10 2 0.0166 0.7081 0.9980 1
O O11 2 0.1270 0.1582 0.4365 1
O O12 2 0.1310 0.2692 0.1907 1
O O13 2 0.2409 0.9706 0.0559 1
O O14 2 0.2855 0.3047 0.5314 1
O O15 2 0.3909 0.6859 0.6266 1
O O16 2 0.4005 0.9250 0.2418 1
O O17 2 0.4101 0.2318 0.2747 1
O O18 2 0.4973 0.3603 0.9005 1
] | 4.428 | 0.002 | 0.6428 | 0.0042 |
MP | K3FePCO7 | data_[K12Fe4P4C4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6755]
_cell_length_b [9.6630]
_cell_length_c [14.0012]
_cell_angle_alpha [90.0313]
_cell_angle_beta [89.9987]
_cell_angle_gamma [90.1693]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K3FePCO7]
_chemical_formula_sum '[K12 Fe4 P4 C4 O28]'
_cell_volume [767.8517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2429 0.0723 0.3733 1
K K1 2 0.2437 0.0728 0.8766 1
K K2 2 0.2546 0.7169 0.7470 1
K K3 2 0.2548 0.7154 0.2433 1
K K4 2 0.2548 0.7162 0.5052 1
K K5 2 0.2553 0.7161 0.0045 1
Fe Fe6 2 0.2377 0.3528 0.1237 1
Fe Fe7 2 0.2410 0.3551 0.6263 1
P P8 2 0.2704 0.4212 0.3730 1
P P9 2 0.2706 0.4184 0.8770 1
C C10 2 0.2565 0.0795 0.1254 1
C C11 2 0.2586 0.0824 0.6246 1
O O12 2 0.0571 0.1475 0.1259 1
O O13 2 0.0619 0.1536 0.6243 1
O O14 2 0.0862 0.5391 0.3745 1
O O15 2 0.0886 0.5374 0.8758 1
O O16 2 0.2380 0.3229 0.7880 1
O O17 2 0.2382 0.3275 0.9689 1
O O18 2 0.2424 0.3303 0.2811 1
O O19 2 0.2431 0.3257 0.4618 1
O O20 2 0.2561 0.9485 0.6250 1
O O21 2 0.2599 0.9458 0.1249 1
O O22 2 0.4516 0.1524 0.1254 1
O O23 2 0.4551 0.1533 0.6248 1
O O24 2 0.4734 0.5221 0.1236 1
O O25 2 0.4747 0.5147 0.6266 1
] | 3.658 | 0.002 | 0.5959 | 0.0042 |
MP | Ca3Sc2N4 | data_[Ca12Sc8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.8869]
_cell_length_b [11.2847]
_cell_length_c [9.3326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ca3Sc2N4]
_chemical_formula_sum '[Ca12 Sc8 N16]'
_cell_volume [619.9831]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1460 0.1677 0.5990 1
Ca Ca1 4 0.2500 0.0000 0.9250 1
Sc Sc2 4 0.1939 0.2500 0.2500 1
Sc Sc3 4 0.2500 0.0000 0.2728 1
N N4 8 0.0249 0.1221 0.3662 1
N N5 8 0.0667 0.6266 0.3493 1
] | 1.937 | 0.193 | 0.4481 | 0.152 |
MP | CaCuAs2O7 | data_[Ca4Cu4As8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3378]
_cell_length_b [9.0620]
_cell_length_c [9.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaCuAs2O7]
_chemical_formula_sum '[Ca4 Cu4 As8 O28]'
_cell_volume [593.5302]
_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 0.2474 0.0658 0.9378 1
Cu Cu1 4 0.2171 0.0511 0.3208 1
As As2 4 0.0250 0.6996 0.9587 1
As As3 4 0.4213 0.7374 0.2380 1
O O4 4 0.0061 0.5868 0.8090 1
O O5 4 0.0136 0.6187 0.4166 1
O O6 4 0.1529 0.1820 0.4618 1
O O7 4 0.2513 0.6379 0.0853 1
O O8 4 0.3503 0.5815 0.7211 1
O O9 4 0.3653 0.2300 0.2991 1
O O10 4 0.4309 0.6392 0.3933 1
] | 0.0 | 0.05 | 0.0 | 0.0544 |
MP | Li4Mn3Fe3(TeO8)2 | data_[Li8Mn6Fe6Te4O32]
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
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5068]
_cell_length_b [6.0478]
_cell_length_c [9.8909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Fe3(TeO8)2]
_chemical_formula_sum '[Li8 Mn6 Fe6 Te4 O32]'
_cell_volume [628.3544]
_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 0.0006 0.0000 0.0160 1
Li Li1 2 0.1663 0.5000 0.5891 1
Li Li2 2 0.3355 0.0000 0.0907 1
Li Li3 2 0.4988 0.5000 0.5117 1
Mn Mn4 4 0.0829 0.2578 0.2904 1
Mn Mn5 2 0.1678 0.0000 0.7889 1
Fe Fe6 4 0.4162 0.2501 0.7879 1
Fe Fe7 2 0.3267 0.5000 0.2845 1
Te Te8 2 0.1673 0.5000 0.0166 1
Te Te9 2 0.3312 0.0000 0.5184 1
O O10 4 0.0786 0.2463 0.9043 1
O O11 4 0.2476 0.2801 0.1516 1
O O12 4 0.2626 0.2212 0.6484 1
O O13 4 0.4094 0.2408 0.4132 1
O O14 2 0.0045 0.0000 0.6963 1
O O15 2 0.0208 0.5000 0.1456 1
O O16 2 0.1692 0.5000 0.3896 1
O O17 2 0.1699 0.0000 0.4145 1
O O18 2 0.3306 0.0000 0.8860 1
O O19 2 0.3390 0.5000 0.8956 1
O O20 2 0.4795 0.0000 0.6501 1
O O21 2 0.4988 0.5000 0.2073 1
] | 0.123 | 0.031 | 0.0753 | 0.0374 |
MP | KMn2O4 | data_[K2Mn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.0507]
_cell_length_b [12.6909]
_cell_length_c [5.1348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3509]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KMn2O4]
_chemical_formula_sum '[K2 Mn4 O8]'
_cell_volume [198.4565]
_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 0.0273 0.7500 0.6690 1
Mn Mn1 2 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.5000 0.0000 0.5000 1
O O3 4 0.0125 0.0773 0.6593 1
O O4 4 0.4538 0.0828 0.1843 1
] | 0.32 | 0.0 | 0.1514 | 0.0 |
MP | LiVPO4 | data_[Li4V4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9588]
_cell_length_b [9.9082]
_cell_length_c [8.7221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiVPO4]
_chemical_formula_sum '[Li4 V4 P4 O16]'
_cell_volume [354.5563]
_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 0.1875 0.1701 0.9873 1
V V1 4 0.2862 0.6143 0.0157 1
P P2 4 0.4599 0.0953 0.7675 1
O O3 4 0.1469 0.1268 0.7599 1
O O4 4 0.2597 0.6855 0.5871 1
O O5 4 0.3629 0.1202 0.5602 1
O O6 4 0.4462 0.0561 0.1989 1
] | 2.298 | 0.076 | 0.4863 | 0.0752 |
MP | Li4Fe5(NiO6)2 | data_[Li8Fe10Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1724]
_cell_length_b [8.8729]
_cell_length_c [9.7663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4Fe5(NiO6)2]
_chemical_formula_sum '[Li8 Fe10 Ni4 O24]'
_cell_volume [442.4398]
_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 0.0082 0.4063 0.2547 1
Li Li1 2 0.2404 0.5837 0.5030 1
Li Li2 2 0.4871 0.4159 0.7432 1
Li Li3 2 0.4982 0.5897 0.2554 1
Fe Fe4 2 0.0080 0.7515 0.2560 1
Fe Fe5 2 0.2411 0.0802 0.0038 1
Fe Fe6 2 0.2525 0.9219 0.4967 1
Fe Fe7 2 0.2546 0.4184 0.9977 1
Fe Fe8 2 0.4885 0.7429 0.7401 1
Ni Ni9 2 0.2453 0.2485 0.4962 1
Ni Ni10 2 0.2462 0.7469 0.9935 1
O O11 2 0.1104 0.9083 0.1135 1
O O12 2 0.1152 0.5836 0.1201 1
O O13 2 0.1219 0.3965 0.6122 1
O O14 2 0.1369 0.0961 0.6159 1
O O15 2 0.1462 0.7675 0.6235 1
O O16 2 0.1487 0.2540 0.1198 1
O O17 2 0.3555 0.2482 0.8772 1
O O18 2 0.3564 0.7617 0.3681 1
O O19 2 0.3772 0.4006 0.3822 1
O O20 2 0.3839 0.0953 0.3905 1
O O21 2 0.3872 0.9158 0.8798 1
O O22 2 0.4016 0.5819 0.8808 1
] | 0.734 | 0.056 | 0.2618 | 0.0594 |
MP | Ba5Tm2ZrAl2O13 | data_[Ba10Tm4Zr2Al4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tm 1.2500 1.7500 1.0950
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.0070]
_cell_length_b [6.0070]
_cell_length_c [25.0640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba5Tm2ZrAl2O13]
_chemical_formula_sum '[Ba10 Tm4 Zr2 Al4 O26]'
_cell_volume [783.2408]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1384 1
Ba Ba1 4 0.3333 0.6667 0.5426 1
Ba Ba2 2 0.3333 0.6667 0.2500 1
Tm Tm3 4 0.3333 0.6667 0.1038 1
Zr Zr4 2 0.0000 0.0000 0.0000 1
Al Al5 4 0.3333 0.6667 0.6808 1
O O6 12 0.0091 0.5045 0.6581 1
O O7 12 0.1632 0.3264 0.0510 1
O O8 2 0.3333 0.6667 0.7500 1
] | 2.493 | 0.0 | 0.5049 | 0.0 |
MP | LiMnF4 | data_[Li6Mn6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.9107]
_cell_length_b [8.4210]
_cell_length_c [9.7213]
_cell_angle_alpha [96.9562]
_cell_angle_beta [106.8597]
_cell_angle_gamma [100.8042]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li6 Mn6 F24]'
_cell_volume [522.4732]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0036 0.0126 0.2665 1
Li Li1 2 0.1898 0.5994 0.3491 1
Li Li2 2 0.4771 0.6821 0.8651 1
Mn Mn3 2 0.0364 0.6958 0.9908 1
Mn Mn4 2 0.2367 0.3099 0.5747 1
Mn Mn5 2 0.4699 0.9012 0.2308 1
F F6 2 0.0449 0.8349 0.8602 1
F F7 2 0.0454 0.7234 0.4288 1
F F8 2 0.0465 0.5531 0.1354 1
F F9 2 0.1818 0.1111 0.4506 1
F F10 2 0.1840 0.8955 0.1926 1
F F11 2 0.2367 0.3037 0.0285 1
F F12 2 0.2622 0.1262 0.7449 1
F F13 2 0.2726 0.4278 0.4247 1
F F14 2 0.3264 0.4908 0.7248 1
F F15 2 0.3349 0.7213 0.0271 1
F F16 2 0.4512 0.7353 0.3461 1
F F17 2 0.4690 0.8872 0.7967 1
] | 1.298 | 0.069 | 0.3644 | 0.0698 |
MP | K2AlMo3(P2O7)4 | data_[K2Al1Mo3P8O28]
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
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6822]
_cell_length_b [9.3354]
_cell_length_c [9.7461]
_cell_angle_alpha [117.9524]
_cell_angle_beta [103.2513]
_cell_angle_gamma [99.9914]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2AlMo3(P2O7)4]
_chemical_formula_sum '[K2 Al1 Mo3 P8 O28]'
_cell_volume [567.9886]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.5000 1
K K1 1 0.0000 0.5000 0.0000 1
Al Al2 1 0.5000 0.0000 0.5000 1
Mo Mo3 2 0.0007 0.7507 0.7524 1
Mo Mo4 1 0.5000 0.5000 0.0000 1
P P5 2 0.2424 0.4609 0.6564 1
P P6 2 0.2464 0.9632 0.1655 1
P P7 2 0.3834 0.0700 0.8131 1
P P8 2 0.3851 0.5840 0.3282 1
O O9 2 0.1034 0.3017 0.4916 1
O O10 2 0.1067 0.8039 0.9986 1
O O11 2 0.1942 0.1233 0.1978 1
O O12 2 0.1962 0.6243 0.6954 1
O O13 2 0.2049 0.9771 0.8174 1
O O14 2 0.2078 0.4819 0.3261 1
O O15 2 0.2559 0.4198 0.7939 1
O O16 2 0.2720 0.9275 0.3061 1
O O17 2 0.3486 0.5518 0.1502 1
O O18 2 0.3597 0.0483 0.6434 1
O O19 2 0.4499 0.4966 0.6417 1
O O20 2 0.4502 0.0025 0.1442 1
O O21 2 0.4508 0.7735 0.4574 1
O O22 2 0.4508 0.2601 0.9551 1
] | 0.151 | 0.004 | 0.0879 | 0.0073 |
MP | Sr4Hf3O10 | data_[Sr16Hf12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [29.5394]
_cell_length_b [5.8104]
_cell_length_c [5.8024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sr4Hf3O10]
_chemical_formula_sum '[Sr16 Hf12 O40]'
_cell_volume [995.8906]
_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 0.0700 0.0000 0.5000 1
Sr Sr1 8 0.2050 0.0000 0.5000 1
Hf Hf2 8 0.1416 0.0000 0.0000 1
Hf Hf3 4 0.0000 0.0000 0.0000 1
O O4 16 0.1404 0.2151 0.2851 1
O O5 8 0.0000 0.1975 0.6974 1
O O6 8 0.0703 0.0000 0.0000 1
O O7 8 0.2121 0.0000 0.0000 1
] | 4.129 | 0.012 | 0.6256 | 0.0176 |
MP | KIn7S8 | data_[K3In21S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [17.9013]
_cell_length_b [3.9895]
_cell_length_c [19.3287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [KIn7S8]
_chemical_formula_sum '[K3 In21 S24]'
_cell_volume [1278.4145]
_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
[
K K0 1 0.2023 0.0000 0.7837 1
K K1 1 0.2976 0.5000 0.2162 1
K K2 1 0.7023 0.0000 0.7835 1
In In3 1 0.0014 0.5000 0.8861 1
In In4 1 0.0407 0.5000 0.3140 1
In In5 1 0.1001 0.5000 0.5438 1
In In6 1 0.1561 0.5000 0.0051 1
In In7 1 0.2104 0.5000 0.3833 1
In In8 1 0.2895 0.0000 0.6169 1
In In9 1 0.3438 0.0000 0.9951 1
In In10 1 0.3998 0.0000 0.4559 1
In In11 1 0.4587 0.0000 0.6854 1
In In12 1 0.4987 0.0000 0.1141 1
In In13 1 0.5012 0.5000 0.8859 1
In In14 1 0.5416 0.5000 0.3145 1
In In15 1 0.6002 0.5000 0.5440 1
In In16 1 0.6556 0.5000 0.0051 1
In In17 1 0.7099 0.5000 0.3833 1
In In18 1 0.7896 0.0000 0.6169 1
In In19 1 0.7965 0.5000 0.2162 1
In In20 1 0.8446 0.0000 0.9948 1
In In21 1 0.9003 0.0000 0.4561 1
In In22 1 0.9586 0.0000 0.6856 1
In In23 1 0.9988 0.0000 0.1141 1
S S24 1 0.0261 0.0000 0.5869 1
S S25 1 0.0358 0.5000 0.7648 1
S S26 1 0.0886 0.5000 0.1320 1
S S27 1 0.1657 0.0000 0.4954 1
S S28 1 0.2312 0.5000 0.6667 1
S S29 1 0.2395 0.0000 0.0744 1
S S30 1 0.2606 0.5000 0.9255 1
S S31 1 0.2685 0.0000 0.3332 1
S S32 1 0.3347 0.5000 0.5048 1
S S33 1 0.4114 0.0000 0.8679 1
S S34 1 0.4638 0.0000 0.2349 1
S S35 1 0.4740 0.5000 0.4133 1
S S36 1 0.5261 0.0000 0.5868 1
S S37 1 0.5359 0.5000 0.7649 1
S S38 1 0.5892 0.5000 0.1322 1
S S39 1 0.6658 0.0000 0.4958 1
S S40 1 0.7312 0.5000 0.6667 1
S S41 1 0.7399 0.0000 0.0760 1
S S42 1 0.7606 0.5000 0.9260 1
S S43 1 0.7690 0.0000 0.3319 1
S S44 1 0.8342 0.5000 0.5040 1
S S45 1 0.9113 0.0000 0.8677 1
S S46 1 0.9644 0.0000 0.2353 1
S S47 1 0.9741 0.5000 0.4136 1
] | 1.178 | 0.0 | 0.3455 | 0.0 |
MP | Tl2Ni2(MoO4)3 | data_[Tl8Ni8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ni 1.9100 1.3500 0.7400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.8648]
_cell_length_b [10.8648]
_cell_length_c [10.8648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Tl2Ni2(MoO4)3]
_chemical_formula_sum '[Tl8 Ni8 Mo12 O48]'
_cell_volume [1282.5270]
_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
[
Tl Tl0 4 0.0546 0.0546 0.0546 1
Tl Tl1 4 0.1780 0.3220 0.6780 1
Ni Ni2 4 0.1059 0.8941 0.3941 1
Ni Ni3 4 0.1634 0.6634 0.8366 1
Mo Mo4 12 0.0228 0.2091 0.3765 1
O O5 12 0.0155 0.5632 0.7724 1
O O6 12 0.0177 0.0510 0.3248 1
O O7 12 0.0497 0.8045 0.2367 1
O O8 12 0.0962 0.8213 0.7555 1
] | 3.808 | 0.003 | 0.6057 | 0.0058 |
MP | Li4Ti2Mn3Cr3O16 | data_[Li4Ti2Mn3Cr3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8697]
_cell_length_b [5.8890]
_cell_length_c [9.4795]
_cell_angle_alpha [89.0315]
_cell_angle_beta [89.8980]
_cell_angle_gamma [60.6257]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti2Mn3Cr3O16]
_chemical_formula_sum '[Li4 Ti2 Mn3 Cr3 O16]'
_cell_volume [285.5016]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0008 0.9976 0.9946 1
Li Li1 1 0.3367 0.3376 0.3954 1
Li Li2 1 0.6664 0.6787 0.8983 1
Li Li3 1 0.9965 0.9934 0.4949 1
Ti Ti4 1 0.3339 0.3359 0.9955 1
Ti Ti5 1 0.6652 0.6604 0.4936 1
Mn Mn6 1 0.1698 0.6569 0.7162 1
Mn Mn7 1 0.6611 0.1712 0.7142 1
Mn Mn8 1 0.8316 0.8274 0.2160 1
Cr Cr9 1 0.1715 0.1670 0.7148 1
Cr Cr10 1 0.3399 0.8304 0.2143 1
Cr Cr11 1 0.8305 0.3397 0.2140 1
O O12 1 0.0377 0.4824 0.8363 1
O O13 1 0.1575 0.6683 0.0993 1
O O14 1 0.1642 0.1714 0.0917 1
O O15 1 0.3324 0.8303 0.5973 1
O O16 1 0.3353 0.3435 0.6093 1
O O17 1 0.4542 0.5121 0.8487 1
O O18 1 0.4822 0.0468 0.8422 1
O O19 1 0.5238 0.5188 0.3419 1
O O20 1 0.5288 0.9595 0.3389 1
O O21 1 0.6659 0.1641 0.0957 1
O O22 1 0.6706 0.6749 0.1075 1
O O23 1 0.8329 0.3267 0.5935 1
O O24 1 0.8523 0.8011 0.5917 1
O O25 1 0.9631 0.5231 0.3370 1
O O26 1 0.9977 0.9936 0.3083 1
O O27 1 0.9977 0.9878 0.8066 1
] | 0.651 | 0.147 | 0.243 | 0.1243 |
MP | Mn4V4O13 | data_[Mn16V16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0305]
_cell_length_b [7.8594]
_cell_length_c [21.0146]
_cell_angle_alpha [92.3063]
_cell_angle_beta [99.4150]
_cell_angle_gamma [95.9327]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn4V4O13]
_chemical_formula_sum '[Mn16 V16 O52]'
_cell_volume [1137.4552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0194 0.5044 0.2969 1
Mn Mn1 2 0.1150 0.3896 0.4519 1
Mn Mn2 2 0.1264 0.3598 0.0459 1
Mn Mn3 2 0.2470 0.2680 0.2035 1
Mn Mn4 2 0.2665 0.2460 0.7974 1
Mn Mn5 2 0.3596 0.1285 0.9541 1
Mn Mn6 2 0.3833 0.1225 0.5428 1
Mn Mn7 2 0.4990 0.0144 0.7045 1
V V8 2 0.0143 0.0917 0.3106 1
V V9 2 0.0988 0.8106 0.4351 1
V V10 2 0.1597 0.9331 0.0760 1
V V11 2 0.2149 0.6940 0.1739 1
V V12 2 0.2705 0.8320 0.8129 1
V V13 2 0.3547 0.5457 0.9365 1
V V14 2 0.4046 0.6804 0.5777 1
V V15 2 0.4627 0.4404 0.6745 1
O O16 2 0.0190 0.2805 0.3559 1
O O17 2 0.0276 0.6928 0.2175 1
O O18 2 0.0394 0.9472 0.3739 1
O O19 2 0.0429 0.7315 0.7703 1
O O20 2 0.0588 0.1625 0.9654 1
O O21 2 0.0913 0.1941 0.5215 1
O O22 2 0.1101 0.6169 0.3954 1
O O23 2 0.1488 0.1325 0.1115 1
O O24 2 0.1557 0.5576 0.9741 1
O O25 2 0.1866 0.5831 0.5355 1
O O26 2 0.2101 0.0132 0.7321 1
O O27 2 0.2189 0.0681 0.2777 1
O O28 2 0.2239 0.4944 0.1383 1
O O29 2 0.2705 0.0188 0.8586 1
O O30 2 0.2748 0.4370 0.7180 1
O O31 2 0.3070 0.6858 0.8741 1
O O32 2 0.3173 0.4654 0.2845 1
O O33 2 0.3238 0.9007 0.4766 1
O O34 2 0.3475 0.9350 0.0326 1
O O35 2 0.3578 0.3553 0.8930 1
O O36 2 0.3987 0.8758 0.6160 1
O O37 2 0.4033 0.3227 0.4629 1
O O38 2 0.4202 0.3547 0.0220 1
O O39 2 0.4339 0.7877 0.2158 1
O O40 2 0.4712 0.2437 0.6365 1
O O41 2 0.4744 0.8166 0.7782 1
] | 1.529 | 0.129 | 0.3976 | 0.1127 |
MP | Li7Mn5O12 | data_[Li7Mn5O12]
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
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0451]
_cell_length_b [5.0447]
_cell_length_c [9.9321]
_cell_angle_alpha [87.0574]
_cell_angle_beta [78.7150]
_cell_angle_gamma [62.4344]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li7Mn5O12]
_chemical_formula_sum '[Li7 Mn5 O12]'
_cell_volume [219.5284]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0801 0.3288 0.2524 1
Li Li1 2 0.2464 0.9982 0.7476 1
Li Li2 2 0.4136 0.6679 0.2576 1
Li Li3 1 0.0000 0.0000 0.5000 1
Mn Mn4 2 0.1670 0.6660 0.0012 1
Mn Mn5 2 0.3320 0.3321 0.5000 1
Mn Mn6 1 0.5000 0.0000 0.0000 1
O O7 2 0.0509 0.6287 0.3910 1
O O8 2 0.1532 0.9726 0.1207 1
O O9 2 0.1792 0.3602 0.8818 1
O O10 2 0.3174 0.6454 0.6119 1
O O11 2 0.4072 0.9856 0.3911 1
O O12 2 0.4887 0.3055 0.1174 1
] | 0.968 | 0.013 | 0.309 | 0.0188 |
MP | LiVTe(WO6)2 | data_[Li1V1Te1W2O12]
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
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1516]
_cell_length_b [5.3461]
_cell_length_c [7.4761]
_cell_angle_alpha [86.9934]
_cell_angle_beta [89.8133]
_cell_angle_gamma [89.5137]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVTe(WO6)2]
_chemical_formula_sum '[Li1 V1 Te1 W2 O12]'
_cell_volume [205.6072]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0010 0.4747 0.2270 1
V V1 1 0.0065 0.0362 0.0291 1
Te Te2 1 0.4978 0.5015 0.4966 1
W W3 1 0.0039 0.9978 0.5268 1
W W4 1 0.5021 0.5359 0.9886 1
O O5 1 0.1008 0.0020 0.7555 1
O O6 1 0.1906 0.3106 0.4395 1
O O7 1 0.1954 0.6987 0.0561 1
O O8 1 0.2855 0.2101 0.0524 1
O O9 1 0.2998 0.8035 0.4435 1
O O10 1 0.3919 0.5020 0.7451 1
O O11 1 0.6198 0.4997 0.2527 1
O O12 1 0.6948 0.2012 0.5556 1
O O13 1 0.7048 0.8057 0.9526 1
O O14 1 0.7951 0.2988 0.9659 1
O O15 1 0.7999 0.6988 0.5533 1
O O16 1 0.9103 0.0085 0.2526 1
] | 1.794 | 0.05 | 0.4314 | 0.0544 |
MP | LiNi2OF3 | data_[Li6Ni12O6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.9834]
_cell_length_b [5.9834]
_cell_length_c [15.1636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiNi2OF3]
_chemical_formula_sum '[Li6 Ni12 O6 F18]'
_cell_volume [470.1480]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.3534 1
Ni Ni1 9 0.0000 0.5000 0.5000 1
Ni Ni2 3 -0.0000 -0.0000 0.0000 1
O O3 6 0.0000 0.0000 0.2273 1
F F4 18 0.0138 0.5069 0.7445 1
] | 2.629 | 0.093 | 0.5172 | 0.0879 |
MP | KBrF4 | data_[K4Br4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.3015]
_cell_length_b [6.3015]
_cell_length_c [11.2882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KBrF4]
_chemical_formula_sum '[K4 Br4 F16]'
_cell_volume [448.2402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
Br Br1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1538 0.3462 0.3785 1
] | 3.201 | 0.0 | 0.5637 | 0.0 |
MP | KSrPO4 | data_[K4Sr4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4478]
_cell_length_b [5.6325]
_cell_length_c [9.7631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSrPO4]
_chemical_formula_sum '[K4 Sr4 P4 O16]'
_cell_volume [409.5586]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1586 0.2500 0.5824 1
Sr Sr1 4 0.0006 0.2500 0.1962 1
P P2 4 0.2262 0.2500 0.9162 1
O O3 8 0.2118 0.5225 0.3380 1
O O4 4 0.0182 0.2500 0.9268 1
O O5 4 0.1919 0.7500 0.5640 1
] | 5.089 | 0.0 | 0.6776 | 0.0 |
MP | Ce2B8O15 | data_[Ce4B16O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [9.2138]
_cell_length_b [4.2440]
_cell_length_c [12.5722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ce2B8O15]
_chemical_formula_sum '[Ce4 B16 O30]'
_cell_volume [439.8490]
_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 4 0.1422 0.2643 0.9477 1
B B1 4 0.1073 0.2152 0.2044 1
B B2 4 0.2837 0.2690 0.7344 1
B B3 4 0.4055 0.2169 0.3733 1
B B4 4 0.4140 0.2919 0.5860 1
O O5 4 0.0285 0.2597 0.0785 1
O O6 4 0.1407 0.1205 0.7355 1
O O7 4 0.2762 0.3814 0.2638 1
O O8 4 0.2870 0.2254 0.6222 1
O O9 4 0.3388 0.1894 0.4599 1
O O10 4 0.4273 0.1222 0.8387 1
O O11 4 0.4436 0.3720 0.0902 1
O O12 2 0.0000 0.3509 0.2500 1
] | 0.105 | 0.027 | 0.0668 | 0.0335 |
MP | Ba3In(BO3)3 | data_[Ba18In6B18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.9590]
_cell_length_b [12.9590]
_cell_length_c [9.4913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba3In(BO3)3]
_chemical_formula_sum '[Ba18 In6 B18 O54]'
_cell_volume [1380.3796]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 18 0.0385 0.5681 0.8054 1
In In1 3 0.0000 0.0000 0.0000 1
In In2 3 0.0000 0.0000 0.5000 1
B B3 18 0.0565 0.8705 0.7355 1
O O4 18 0.0134 0.7559 0.6859 1
O O5 18 0.0307 0.1480 0.6463 1
O O6 18 0.0510 0.8883 0.8805 1
] | 3.494 | 0.0 | 0.5848 | 0.0 |
MP | Li3Nb(CoO2)4 | data_[Li6Nb2Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3767]
_cell_length_b [6.1067]
_cell_length_c [6.1241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.0260]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Nb(CoO2)4]
_chemical_formula_sum '[Li6 Nb2 Co8 O16]'
_cell_volume [313.8513]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.0000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Nb Nb2 2 0.0000 0.5000 0.0000 1
Co Co3 4 0.2500 0.2500 0.5000 1
Co Co4 2 0.0000 0.0000 0.0000 1
Co Co5 2 0.0000 0.5000 0.5000 1
O O6 8 0.0039 0.2625 0.7668 1
O O7 4 0.2402 0.5000 0.2403 1
O O8 4 0.2500 0.5000 0.7315 1
] | 1.761 | 0.057 | 0.4274 | 0.0602 |
MP | LaHfF7 | data_[La2Hf2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hf 1.3000 1.5500 0.8500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.3709]
_cell_length_b [5.9042]
_cell_length_c [8.5751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LaHfF7]
_chemical_formula_sum '[La2 Hf2 F14]'
_cell_volume [315.6743]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3428 0.7018 0.3118 1
Hf Hf1 2 0.1870 0.7106 0.7751 1
F F2 2 0.0222 0.9502 0.2365 1
F F3 2 0.0668 0.4170 0.2332 1
F F4 2 0.1422 0.7136 0.5362 1
F F5 2 0.2408 0.7057 0.0150 1
F F6 2 0.3708 0.9918 0.7832 1
F F7 2 0.4419 0.5047 0.7867 1
F F8 2 0.4446 0.3808 0.4722 1
] | 6.275 | 0.02 | 0.7304 | 0.0264 |
MP | Na5H3(CO3)4 | data_[Na10H6C8O24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5108]
_cell_length_b [10.1344]
_cell_length_c [15.7255]
_cell_angle_alpha [107.7588]
_cell_angle_beta [95.5528]
_cell_angle_gamma [95.1436]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5H3(CO3)4]
_chemical_formula_sum '[Na10 H6 C8 O24]'
_cell_volume [526.1448]
_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 0.1804 0.7183 0.2799 1
Na Na1 2 0.1880 0.8182 0.9006 1
Na Na2 2 0.2141 0.3267 0.9516 1
Na Na3 2 0.2282 0.2522 0.5226 1
Na Na4 2 0.4277 0.2136 0.3081 1
H H5 2 0.0021 0.9543 0.2413 1
H H6 2 0.2742 0.5302 0.7493 1
H H7 1 0.5000 0.0000 0.5000 1
H H8 1 0.5000 0.5000 0.5000 1
C C9 2 0.1387 0.4688 0.3769 1
C C10 2 0.2384 0.9372 0.1292 1
C C11 2 0.2410 0.0047 0.6186 1
C C12 2 0.4166 0.4754 0.1381 1
O O13 2 0.0577 0.6166 0.6966 1
O O14 2 0.0742 0.8779 0.1867 1
O O15 2 0.1111 0.9384 0.6705 1
O O16 2 0.1803 0.6013 0.3947 1
O O17 2 0.2618 0.1372 0.6375 1
O O18 2 0.2861 0.5547 0.0966 1
O O19 2 0.3029 0.0698 0.1537 1
O O20 2 0.3051 0.8528 0.0556 1
O O21 2 0.3091 0.4120 0.4342 1
O O22 2 0.3554 0.9285 0.5423 1
O O23 2 0.3747 0.3429 0.1091 1
O O24 2 0.3795 0.4593 0.7788 1
] | 5.022 | 0.0 | 0.6742 | 0.0 |
MP | Ba2P6O17 | data_[Ba4P12O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1692]
_cell_length_b [19.1323]
_cell_length_c [8.1545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2P6O17]
_chemical_formula_sum '[Ba4 P12 O34]'
_cell_volume [901.8122]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0989 0.0775 0.8499 1
P P1 4 0.2795 0.6714 0.0899 1
P P2 4 0.2967 0.6846 0.4697 1
P P3 4 0.5000 0.0338 0.3203 1
O O4 4 0.0693 0.6452 0.9507 1
O O5 4 0.0787 0.6734 0.5049 1
O O6 4 0.2283 0.6949 0.2580 1
O O7 4 0.2679 0.0192 0.1828 1
O O8 4 0.2792 0.5155 0.2053 1
O O9 4 0.3986 0.7369 0.0370 1
O O10 4 0.4948 0.6190 0.1425 1
O O11 4 0.4965 0.6357 0.5361 1
O O12 2 0.5000 0.0000 0.5000 1
] | 5.166 | 0.015 | 0.6813 | 0.021 |
MP | Li3Mn(OF)2 | data_[Li6Mn2O4F4]
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 [P2/c]
_cell_length_a [5.0738]
_cell_length_b [6.0072]
_cell_length_c [5.0595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8067]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Li3Mn(OF)2]
_chemical_formula_sum '[Li6 Mn2 O4 F4]'
_cell_volume [147.6216]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.1120 0.7500 1
Li Li1 2 0.0000 0.3602 0.2500 1
Li Li2 2 0.5000 0.3690 0.7500 1
Mn Mn3 2 0.5000 0.1088 0.2500 1
O O4 4 0.2666 0.1191 0.4853 1
F F5 4 0.2520 0.3810 0.0049 1
] | 1.193 | 0.07 | 0.3479 | 0.0706 |
MP | RbNbO3 | data_[Rb1Nb1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0989]
_cell_length_b [4.0989]
_cell_length_c [4.0989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbNbO3]
_chemical_formula_sum '[Rb1 Nb1 O3]'
_cell_volume [68.8633]
_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 0.5000 0.5000 0.5000 1
Nb Nb1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.0000 0.5000 1
] | 1.356 | 0.083 | 0.3731 | 0.0805 |
MP | LiFe7(OF3)3 | data_[Li1Fe7O3F9]
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 [P1]
_cell_length_a [5.4496]
_cell_length_b [5.7229]
_cell_length_c [9.1948]
_cell_angle_alpha [74.2552]
_cell_angle_beta [88.9593]
_cell_angle_gamma [62.3838]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe7(OF3)3]
_chemical_formula_sum '[Li1 Fe7 O3 F9]'
_cell_volume [242.6013]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2109 0.5655 0.0681 1
Fe Fe1 1 0.0419 0.9528 0.6754 1
Fe Fe2 1 0.2393 0.4801 0.4238 1
Fe Fe3 1 0.5054 0.0616 0.8285 1
Fe Fe4 1 0.5356 0.9323 0.1912 1
Fe Fe5 1 0.6849 0.5747 0.5642 1
Fe Fe6 1 0.7838 0.4248 0.9201 1
Fe Fe7 1 0.9751 0.0311 0.3346 1
O O8 1 0.2562 0.7662 0.5273 1
O O9 1 0.7469 0.2453 0.7668 1
O O10 1 0.8138 0.7419 0.3738 1
F F11 1 0.2063 0.2449 0.6379 1
F F12 1 0.2112 0.2511 0.2773 1
F F13 1 0.2395 0.2390 0.9847 1
F F14 1 0.2704 0.7530 0.2046 1
F F15 1 0.3426 0.7517 0.8836 1
F F16 1 0.6784 0.2681 0.4569 1
F F17 1 0.6923 0.2384 0.1276 1
F F18 1 0.7820 0.7476 0.7265 1
F F19 1 0.7835 0.7300 0.0270 1
] | 2.305 | 0.062 | 0.487 | 0.0643 |
MP | CaFe3O5 | data_[Ca4Fe12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0534]
_cell_length_b [10.2923]
_cell_length_c [12.7464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaFe3O5]
_chemical_formula_sum '[Ca4 Fe12 O20]'
_cell_volume [400.5769]
_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 0.4787 0.2500 1
Fe Fe1 8 0.0000 0.2680 0.6094 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
O O3 8 0.0000 0.0994 0.1372 1
O O4 8 0.0000 0.3488 0.0508 1
O O5 4 0.0000 0.1889 0.7500 1
] | 1.361 | 0.031 | 0.3739 | 0.0374 |
MP | SbIF5 | data_[Sb16I16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
I 2.6600 1.4000 1.2733
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5608]
_cell_length_b [16.4577]
_cell_length_c [17.0587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6597]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SbIF5]
_chemical_formula_sum '[Sb16 I16 F80]'
_cell_volume [2369.3451]
_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
[
Sb Sb0 4 0.0224 0.7402 0.4666 1
Sb Sb1 4 0.0875 0.5052 0.7690 1
Sb Sb2 4 0.1369 0.7192 0.2251 1
Sb Sb3 4 0.4139 0.2139 0.8028 1
I I4 4 0.2700 0.5076 0.5200 1
I I5 4 0.3479 0.5189 0.0855 1
I I6 4 0.4303 0.1159 0.5219 1
I I7 4 0.4982 0.0846 0.0943 1
F F8 4 0.0048 0.2497 0.6475 1
F F9 4 0.0130 0.1467 0.5205 1
F F10 4 0.0258 0.1130 0.2607 1
F F11 4 0.0278 0.0202 0.8359 1
F F12 4 0.0499 0.7233 0.5809 1
F F13 4 0.0556 0.6240 0.4555 1
F F14 4 0.1009 0.0251 0.6883 1
F F15 4 0.1483 0.6175 0.7786 1
F F16 4 0.1948 0.2192 0.8117 1
F F17 4 0.1997 0.2193 0.0406 1
F F18 4 0.2010 0.0182 0.3726 1
F F19 4 0.2241 0.6397 0.1580 1
F F20 4 0.2454 0.7429 0.9753 1
F F21 4 0.2706 0.0218 0.2243 1
F F22 4 0.2801 0.6743 0.3174 1
F F23 4 0.3538 0.7104 0.7034 1
F F24 4 0.3804 0.1455 0.7115 1
F F25 4 0.4001 0.1919 0.2368 1
F F26 4 0.4474 0.1213 0.8708 1
F F27 4 0.4710 0.2179 0.3948 1
] | 0.565 | 0.0 | 0.222 | 0.0 |
MP | Mo2Cl8O | data_[Mo8Cl32O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.3814]
_cell_length_b [6.6667]
_cell_length_c [18.4658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1991]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Mo2Cl8O]
_chemical_formula_sum '[Mo8 Cl32 O4]'
_cell_volume [1257.8265]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 4 0.1084 0.1804 0.3728 1
Mo Mo1 4 0.4447 0.0385 0.8362 1
Cl Cl2 4 0.0874 0.1360 0.9175 1
Cl Cl3 4 0.0902 0.3026 0.1123 1
Cl Cl4 4 0.1575 0.4326 0.2991 1
Cl Cl5 4 0.2114 0.3163 0.4817 1
Cl Cl6 4 0.3469 0.1898 0.7176 1
Cl Cl7 4 0.4023 0.1052 0.0727 1
Cl Cl8 4 0.4524 0.3423 0.8963 1
Cl Cl9 2 0.0000 0.0073 0.2500 1
Cl Cl10 2 0.5000 0.2280 0.2500 1
O O11 4 0.2972 0.0643 0.3544 1
] | 0.951 | 0.129 | 0.3058 | 0.1127 |
MP | SrSm2BeO5 | data_[Sr4Sm8Be4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sm 1.1700 1.8500 1.2290
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.5550]
_cell_length_b [6.5580]
_cell_length_c [7.2025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SrSm2BeO5]
_chemical_formula_sum '[Sr4 Sm8 Be4 O20]'
_cell_volume [451.3228]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.1750 0.9166 0.9815 1
Sm Sm1 4 0.0219 0.4050 0.7463 1
Sm Sm2 4 0.1733 0.9272 0.5265 1
Be Be3 4 0.1010 0.1927 0.2491 1
O O4 4 0.0098 0.9795 0.2501 1
O O5 4 0.0674 0.3053 0.4428 1
O O6 4 0.0709 0.3164 0.0569 1
O O7 4 0.2210 0.6620 0.2468 1
O O8 4 0.2249 0.6340 0.7500 1
] | 3.853 | 0.028 | 0.6086 | 0.0345 |
MP | CuH20C6(NCl2)2 | data_[Cu4H80C24N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5415]
_cell_length_b [14.8016]
_cell_length_c [13.2208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuH20C6(NCl2)2]
_chemical_formula_sum '[Cu4 H80 C24 N8 Cl16]'
_cell_volume [1654.6690]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.2221 0.6007 0.7701 1
H H1 4 0.0059 0.1615 0.1198 1
H H2 4 0.0116 0.1103 0.2928 1
H H3 4 0.0768 0.5112 0.3440 1
H H4 4 0.1254 0.1892 0.4717 1
H H5 4 0.1320 0.5303 0.1764 1
H H6 4 0.1446 0.6212 0.4789 1
H H7 4 0.1895 0.6458 0.2063 1
H H8 4 0.1941 0.6996 0.3835 1
H H9 4 0.2028 0.0823 0.5203 1
H H10 4 0.2104 0.1786 0.6037 1
H H11 4 0.3011 0.1935 0.9333 1
H H12 4 0.3101 0.1664 0.3386 1
H H13 4 0.3335 0.0263 0.8109 1
H H14 4 0.3422 0.5196 0.4379 1
H H15 4 0.3775 0.1911 0.0675 1
H H16 4 0.3860 0.0654 0.4035 1
H H17 4 0.3945 0.5886 0.3356 1
H H18 4 0.4607 0.1577 0.5563 1
H H19 4 0.4822 0.6568 0.1174 1
H H20 4 0.4900 0.7042 0.5264 1
C C21 4 0.1125 0.5898 0.2220 1
C C22 4 0.1186 0.6427 0.3990 1
C C23 4 0.2167 0.1558 0.5256 1
C C24 4 0.3176 0.5342 0.3560 1
C C25 4 0.3924 0.2194 0.9930 1
C C26 4 0.3994 0.1388 0.3983 1
N N27 4 0.1504 0.5656 0.3321 1
N N28 4 0.3745 0.1806 0.4974 1
Cl Cl29 4 0.0350 0.1381 0.7836 1
Cl Cl30 4 0.2230 0.6071 0.9414 1
Cl Cl31 4 0.2362 0.0046 0.1468 1
Cl Cl32 4 0.4636 0.6656 0.7722 1
] | 0.747 | 0.085 | 0.2647 | 0.082 |
MP | KCe(PO3)4 | data_[K2Ce2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.2602]
_cell_length_b [8.4754]
_cell_length_c [8.1976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KCe(PO3)4]
_chemical_formula_sum '[K2 Ce2 P8 O24]'
_cell_volume [504.0269]
_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 0.2049 0.2506 0.7754 1
Ce Ce1 2 0.2697 0.4983 0.2525 1
P P2 2 0.0514 0.1246 0.3974 1
P P3 2 0.1345 0.7633 0.8953 1
P P4 2 0.3890 0.9224 0.4017 1
P P5 2 0.4951 0.1361 0.1250 1
O O6 2 0.0472 0.9170 0.8439 1
O O7 2 0.0562 0.6200 0.7788 1
O O8 2 0.0854 0.5961 0.4725 1
O O9 2 0.1220 0.7103 0.0695 1
O O10 2 0.1725 0.9659 0.3747 1
O O11 2 0.1746 0.2662 0.4202 1
O O12 2 0.3155 0.2223 0.0985 1
O O13 2 0.3467 0.7683 0.8455 1
O O14 2 0.4166 0.7642 0.3230 1
O O15 2 0.4419 0.5196 0.9995 1
O O16 2 0.4501 0.9475 0.5769 1
O O17 2 0.4986 0.5545 0.6970 1
] | 0.325 | 0.006 | 0.1531 | 0.0101 |
MP | HgTe5H36C12N3(OF5)5 | data_[Hg4Te20H144C48N12O20F100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.8875]
_cell_length_b [15.0668]
_cell_length_c [16.9693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [HgTe5H36C12N3(OF5)5]
_chemical_formula_sum '[Hg4 Te20 H144 C48 N12 O20 F100]'
_cell_volume [4317.5106]
_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 0.1187 0.2091 0.8437 1
Te Te1 4 0.0840 0.2962 0.6374 1
Te Te2 4 0.1240 0.0296 0.3516 1
Te Te3 4 0.1575 0.3089 0.0480 1
Te Te4 4 0.3384 0.2301 0.8192 1
Te Te5 4 0.4004 0.2631 0.3849 1
H H6 4 0.0049 0.4218 0.4067 1
H H7 4 0.0200 0.4129 0.2658 1
H H8 4 0.0445 0.0248 0.1356 1
H H9 4 0.0460 0.4679 0.9065 1
H H10 4 0.0615 0.4769 0.7649 1
H H11 4 0.0784 0.2993 0.3492 1
H H12 4 0.0883 0.4481 0.4687 1
H H13 4 0.1147 0.4325 0.2219 1
H H14 4 0.1617 0.3251 0.4111 1
H H15 4 0.1734 0.3191 0.3060 1
H H16 4 0.1738 0.4413 0.8469 1
H H17 4 0.2013 0.0094 0.0814 1
H H18 4 0.2171 0.4756 0.4097 1
H H19 4 0.2283 0.4679 0.3051 1
H H20 4 0.2394 0.0828 0.6373 1
H H21 4 0.2495 0.0806 0.5320 1
H H22 4 0.2775 0.1111 0.1631 1
H H23 4 0.2915 0.1143 0.0206 1
H H24 4 0.2969 0.4868 0.5986 1
H H25 4 0.3160 0.0193 0.2189 1
H H26 4 0.3383 0.4033 0.6622 1
H H27 4 0.3392 0.0245 0.9710 1
H H28 4 0.3531 0.3970 0.5578 1
H H29 4 0.3642 0.3983 0.1763 1
H H30 4 0.3816 0.1031 0.6507 1
H H31 4 0.3824 0.0971 0.1736 1
H H32 4 0.3832 0.4059 0.0347 1
H H33 4 0.3915 0.1004 0.5458 1
H H34 4 0.3964 0.0997 0.0315 1
H H35 4 0.4050 0.4836 0.2392 1
H H36 4 0.4390 0.4957 0.9929 1
H H37 4 0.4485 0.0254 0.6059 1
H H38 4 0.4689 0.4052 0.1930 1
H H39 4 0.4814 0.3961 0.6829 1
H H40 4 0.4884 0.4117 0.0499 1
H H41 4 0.4959 0.3906 0.5783 1
C C42 4 0.0591 0.4612 0.4121 1
C C43 4 0.0745 0.4521 0.2690 1
C C44 4 0.1334 0.3374 0.3538 1
C C45 4 0.1888 0.4884 0.3526 1
C C46 4 0.2484 0.0404 0.5858 1
C C47 4 0.3256 0.0626 0.1681 1
C C48 4 0.3395 0.0656 0.0242 1
C C49 4 0.3470 0.4418 0.6081 1
C C50 4 0.3919 0.0604 0.5996 1
C C51 4 0.4142 0.4433 0.1864 1
C C52 4 0.4339 0.4504 0.0431 1
C C53 4 0.4909 0.4348 0.6292 1
N N54 4 0.1141 0.4345 0.3470 1
N N55 4 0.3264 0.0069 0.0945 1
N N56 4 0.4214 0.4957 0.6166 1
O O57 4 0.1163 0.3118 0.9481 1
O O58 4 0.1170 0.3137 0.7389 1
O O59 4 0.1245 0.0679 0.7870 1
O O60 4 0.2495 0.1983 0.8725 1
O O61 4 0.4865 0.3136 0.3378 1
F F62 4 0.0125 0.0482 0.3462 1
F F63 4 0.0491 0.2822 0.5314 1
F F64 4 0.0531 0.4174 0.6223 1
F F65 4 0.0579 0.3123 0.0995 1
F F66 4 0.1054 0.1721 0.6322 1
F F67 4 0.1106 0.0358 0.9474 1
F F68 4 0.1235 0.1302 0.4186 1
F F69 4 0.1369 0.1116 0.2675 1
F F70 4 0.1609 0.1829 0.0590 1
F F71 4 0.1631 0.4352 0.0573 1
F F72 4 0.1833 0.3228 0.5908 1
F F73 4 0.1988 0.3095 0.1529 1
F F74 4 0.2355 0.0315 0.3691 1
F F75 4 0.2666 0.3101 0.0205 1
F F76 4 0.2945 0.2202 0.7157 1
F F77 4 0.3093 0.2148 0.4332 1
F F78 4 0.3192 0.3547 0.8176 1
F F79 4 0.3409 0.2539 0.2897 1
F F80 4 0.3507 0.3753 0.4033 1
F F81 4 0.3772 0.1110 0.8093 1
F F82 4 0.4014 0.2412 0.9118 1
F F83 4 0.4330 0.2602 0.7652 1
F F84 4 0.4332 0.1425 0.3754 1
F F85 4 0.4410 0.2678 0.4900 1
F F86 4 0.4762 0.2297 0.1614 1
] | 2.066 | 0.27 | 0.4623 | 0.1938 |
MP | Nb9PO25 | data_[Nb18P2O50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [22.4625]
_cell_length_b [3.8920]
_cell_length_c [15.8835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9997]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Nb9PO25]
_chemical_formula_sum '[Nb18 P2 O50]'
_cell_volume [981.8938]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.1090 0.9985 0.8911 1
Nb Nb1 4 0.1133 0.9928 0.4436 1
Nb Nb2 4 0.1697 0.5071 0.7830 1
Nb Nb3 4 0.2179 0.9993 0.3269 1
Nb Nb4 2 0.0000 0.0384 0.0000 1
P P5 2 0.0000 0.2500 0.5000 1
O O6 4 0.0104 0.9975 0.2927 1
O O7 4 0.0491 0.0006 0.9314 1
O O8 4 0.0497 0.4671 0.6148 1
O O9 4 0.0651 0.0329 0.5155 1
O O10 4 0.1123 0.4974 0.8607 1
O O11 4 0.1177 0.0004 0.1668 1
O O12 4 0.1453 0.5049 0.4897 1
O O13 4 0.1556 0.9950 0.8009 1
O O14 4 0.1730 0.0063 0.3918 1
O O15 4 0.2177 0.5026 0.7282 1
O O16 4 0.2188 0.9937 0.0458 1
O O17 4 0.2484 0.0020 0.6362 1
O O18 2 0.0000 0.5082 0.0000 1
] | 2.127 | 0.0 | 0.4688 | 0.0 |
MP | Pr2O3 | data_[Pr2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8993]
_cell_length_b [3.8993]
_cell_length_c [6.1376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr2O3]
_chemical_formula_sum '[Pr2 O3]'
_cell_volume [80.8154]
_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
[
Pr Pr0 2 0.3333 0.6667 0.2487 1
O O1 2 0.3333 0.6667 0.6446 1
O O2 1 0.0000 0.0000 0.0000 1
] | 3.745 | 0.001 | 0.6016 | 0.0024 |
MP | AlH6C2SeCl3 | data_[Al4H24C8Se4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.6069]
_cell_length_b [13.4271]
_cell_length_c [11.0110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [AlH6C2SeCl3]
_chemical_formula_sum '[Al4 H24 C8 Se4 Cl12]'
_cell_volume [976.7980]
_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 0.4376 0.0578 0.7500 1
H H1 8 0.0441 0.5788 0.1213 1
H H2 8 0.0899 0.7119 0.1249 1
H H3 8 0.2455 0.6319 0.0315 1
C C4 8 0.1582 0.6378 0.1157 1
Se Se5 4 0.3525 0.6268 0.2500 1
Cl Cl6 8 0.3161 0.1181 0.5860 1
Cl Cl7 4 0.2381 0.5660 0.7500 1
] | 4.599 | 0.0 | 0.6523 | 0.0 |
MP | MnInBr3 | data_[Mn4In4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5849]
_cell_length_b [4.0173]
_cell_length_c [15.5003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnInBr3]
_chemical_formula_sum '[Mn4 In4 Br12]'
_cell_volume [596.8530]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1627 0.2500 0.4453 1
In In1 4 0.0407 0.7500 0.1762 1
Br Br2 4 0.0199 0.2500 0.6002 1
Br Br3 4 0.1746 0.2500 0.0036 1
Br Br4 4 0.2226 0.7500 0.7928 1
] | 1.624 | 0.004 | 0.4102 | 0.0073 |
MP | Bi2Ru3(CO)9 | data_[Bi8Ru12C36O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.2283]
_cell_length_b [9.4670]
_cell_length_c [23.4503]
_cell_angle_alpha [86.2497]
_cell_angle_beta [88.3714]
_cell_angle_gamma [64.2732]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Bi2Ru3(CO)9]
_chemical_formula_sum '[Bi8 Ru12 C36 O36]'
_cell_volume [1841.6966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0732 0.6632 0.9624 1
Bi Bi1 2 0.1084 0.6358 0.4663 1
Bi Bi2 2 0.1089 0.8100 0.2872 1
Bi Bi3 2 0.2042 0.7114 0.7826 1
Ru Ru4 2 0.0433 0.3019 0.1494 1
Ru Ru5 2 0.0928 0.2293 0.6277 1
Ru Ru6 2 0.1519 0.8603 0.8854 1
Ru Ru7 2 0.1737 0.8572 0.3988 1
Ru Ru8 2 0.2561 0.5387 0.3608 1
Ru Ru9 2 0.3053 0.5092 0.8802 1
C C10 2 0.0273 0.0708 0.3891 1
C C11 2 0.0339 0.5035 0.1519 1
C C12 2 0.0499 0.9649 0.1137 1
C C13 2 0.1386 0.2227 0.2230 1
C C14 2 0.1407 0.3508 0.6778 1
C C15 2 0.2356 0.2371 0.5681 1
C C16 2 0.2409 0.8865 0.9547 1
C C17 2 0.2434 0.1989 0.1094 1
C C18 2 0.2455 0.0280 0.6563 1
C C19 2 0.2479 0.8662 0.4735 1
C C20 2 0.2558 0.9617 0.8381 1
C C21 2 0.2623 0.3435 0.3902 1
C C22 2 0.3066 0.3369 0.9283 1
C C23 2 0.3188 0.4690 0.2853 1
C C24 2 0.3511 0.8720 0.3599 1
C C25 2 0.4244 0.3766 0.8209 1
C C26 2 0.4633 0.4956 0.3860 1
C C27 2 0.4839 0.5197 0.9125 1
O O28 2 0.0266 0.6288 0.1552 1
O O29 2 0.0602 0.7963 0.6168 1
O O30 2 0.1726 0.8538 0.1140 1
O O31 2 0.1734 0.4257 0.7079 1
O O32 2 0.2081 0.1755 0.2661 1
O O33 2 0.2775 0.2183 0.4053 1
O O34 2 0.2988 0.8826 0.5162 1
O O35 2 0.2997 0.9073 0.9945 1
O O36 2 0.3161 0.0337 0.8137 1
O O37 2 0.3164 0.2246 0.9546 1
O O38 2 0.3379 0.2346 0.5373 1
O O39 2 0.3469 0.9062 0.6708 1
O O40 2 0.3708 0.1325 0.0901 1
O O41 2 0.3708 0.4094 0.2426 1
O O42 2 0.4024 0.4790 0.0677 1
O O43 2 0.4068 0.5352 0.5988 1
O O44 2 0.4638 0.8763 0.3382 1
O O45 2 0.4921 0.7160 0.2101 1
] | 2.102 | 0.213 | 0.4662 | 0.1634 |
MP | Sn5W8O23 | data_[Sn10W16O46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.1560]
_cell_length_b [8.1560]
_cell_length_c [19.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sn5W8O23]
_chemical_formula_sum '[Sn10 W16 O46]'
_cell_volume [1122.8558]
_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
[
Sn Sn0 6 0.0954 0.7997 0.2500 1
Sn Sn1 4 0.3333 0.6667 0.0604 1
W W2 12 0.0564 0.8051 0.5699 1
W W3 4 0.3333 0.6667 0.6744 1
O O4 12 0.0478 0.8238 0.1224 1
O O5 12 0.1213 0.6389 0.6292 1
O O6 12 0.1454 0.4048 0.0039 1
O O7 6 0.1768 0.4679 0.7500 1
O O8 2 0.0000 0.0000 0.0000 1
O O9 2 0.0000 0.0000 0.2500 1
] | 1.719 | 0.141 | 0.4222 | 0.1204 |
MP | K3In(PO4)2 | data_[K24In8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.9213]
_cell_length_b [11.4123]
_cell_length_c [9.9563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3In(PO4)2]
_chemical_formula_sum '[K24 In8 P16 O64]'
_cell_volume [1809.0223]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0907 0.3945 0.0910 1
K K1 8 0.2457 0.1137 0.2066 1
K K2 4 0.0000 0.1052 0.2500 1
K K3 4 0.0000 0.3600 0.7500 1
In In4 8 0.1254 0.1388 0.5748 1
P P5 8 0.0993 0.1366 0.9161 1
P P6 8 0.1495 0.3525 0.4276 1
O O7 8 0.0074 0.1791 0.9470 1
O O8 8 0.0883 0.4444 0.3698 1
O O9 8 0.1040 0.0769 0.7754 1
O O10 8 0.1228 0.0428 0.0238 1
O O11 8 0.1322 0.2257 0.3701 1
O O12 8 0.1378 0.3385 0.5845 1
O O13 8 0.1563 0.2435 0.9258 1
O O14 8 0.2408 0.3905 0.3941 1
] | 3.389 | 0.001 | 0.5774 | 0.0024 |
MP | LiFeP2O7 | data_[Li8Fe8P16O56]
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]
_cell_length_a [9.6459]
_cell_length_b [8.1640]
_cell_length_c [13.4159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiFeP2O7]
_chemical_formula_sum '[Li8 Fe8 P16 O56]'
_cell_volume [986.2031]
_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 0.1048 0.1262 0.3784 1
Li Li1 4 0.1117 0.8770 0.8812 1
Fe Fe2 4 0.1376 0.7373 0.3919 1
Fe Fe3 4 0.1394 0.2639 0.8934 1
P P4 4 0.1227 0.4564 0.6751 1
P P5 4 0.1250 0.5438 0.1774 1
P P6 4 0.1710 0.0760 0.1155 1
P P7 4 0.1726 0.9247 0.6141 1
O O8 4 0.0132 0.5470 0.3946 1
O O9 4 0.0151 0.4543 0.8958 1
O O10 4 0.0230 0.0912 0.1342 1
O O11 4 0.0241 0.9107 0.6327 1
O O12 4 0.0830 0.3027 0.7256 1
O O13 4 0.0840 0.7003 0.2262 1
O O14 4 0.1791 0.9091 0.0624 1
O O15 4 0.1808 0.0923 0.5645 1
O O16 4 0.1993 0.5882 0.7699 1
O O17 4 0.2005 0.4116 0.2719 1
O O18 4 0.2050 0.2220 0.0536 1
O O19 4 0.2080 0.7794 0.5549 1
O O20 4 0.2383 0.5725 0.1241 1
O O21 4 0.2389 0.4282 0.6236 1
] | 2.502 | 0.021 | 0.5057 | 0.0275 |
MP | FeSb2WC8Se2(O2F3)4 | data_[Fe4Sb8W4C32Se8O32F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4261]
_cell_length_b [12.4851]
_cell_length_c [12.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeSb2WC8Se2(O2F3)4]
_chemical_formula_sum '[Fe4 Sb8 W4 C32 Se8 O32 F48]'
_cell_volume [2354.5174]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.3113 0.0385 0.1208 1
Sb Sb1 4 0.0540 0.2316 0.4798 1
Sb Sb2 4 0.3911 0.5275 0.1960 1
W W3 4 0.2149 0.5806 0.7799 1
C C4 4 0.0844 0.5441 0.7274 1
C C5 4 0.1552 0.7342 0.7958 1
C C6 4 0.1795 0.5557 0.9438 1
Se Se7 4 0.2119 0.1286 0.2326 1
C C8 4 0.2372 0.6451 0.6273 1
C C9 4 0.2489 0.0306 0.9898 1
C C10 4 0.3221 0.6702 0.8444 1
Se Se11 4 0.3422 0.0619 0.3130 1
C C12 4 0.3682 0.1589 0.0785 1
C C13 4 0.3992 0.5524 0.5864 1
O O14 4 0.0142 0.5245 0.7010 1
O O15 4 0.1241 0.6831 0.3010 1
O O16 4 0.1616 0.5485 0.0332 1
O O17 4 0.2097 0.0218 0.9087 1
O O18 4 0.2420 0.7015 0.5521 1
O O19 4 0.3783 0.7203 0.8816 1
O O20 4 0.4023 0.2346 0.0501 1
O O21 4 0.4515 0.6134 0.5670 1
F F22 4 0.0061 0.1672 0.6064 1
F F23 4 0.0388 0.0986 0.4022 1
F F24 4 0.0619 0.7232 0.5655 1
F F25 4 0.0715 0.1351 0.0591 1
F F26 4 0.0984 0.2051 0.8509 1
F F27 4 0.1708 0.1919 0.5257 1
F F28 4 0.2921 0.6185 0.2156 1
F F29 4 0.3221 0.0993 0.7086 1
F F30 4 0.3665 0.5276 0.0402 1
F F31 4 0.4136 0.5275 0.3526 1
F F32 4 0.4629 0.6535 0.1861 1
F F33 4 0.4954 0.0557 0.6769 1
] | 2.283 | 0.36 | 0.4848 | 0.237 |
MP | LaCuTeO | data_[La2Cu2Te2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1828]
_cell_length_b [4.1828]
_cell_length_c [9.3849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LaCuTeO]
_chemical_formula_sum '[La2 Cu2 Te2 O2]'
_cell_volume [164.1979]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0000 0.5000 0.8737 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
Te Te2 2 0.0000 0.5000 0.3244 1
O O3 2 0.0000 0.0000 0.0000 1
] | 1.184 | 0.009 | 0.3465 | 0.014 |
MP | Mn3AgAs3(HO6)2 | data_[Mn12Ag4As12H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.6192]
_cell_length_b [12.8464]
_cell_length_c [7.0285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn3AgAs3(HO6)2]
_chemical_formula_sum '[Mn12 Ag4 As12 H8 O48]'
_cell_volume [1043.1083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 8 0.2014 0.1590 0.6127 1
Mn Mn1 4 0.0000 0.2874 0.7500 1
Ag Ag2 4 0.0000 0.0064 0.2500 1
As As3 8 0.2214 0.1170 0.1140 1
As As4 4 0.0000 0.3183 0.2500 1
H H5 8 0.1136 0.4850 0.2959 1
O O6 8 0.0347 0.2461 0.4709 1
O O7 8 0.1146 0.4004 0.2674 1
O O8 8 0.1344 0.4108 0.8323 1
O O9 8 0.1488 0.0003 0.0956 1
O O10 8 0.1534 0.1786 0.8771 1
O O11 8 0.2116 0.1895 0.3121 1
] | 1.434 | 0.0 | 0.3844 | 0.0 |
MP | K3NaCr2O8 | data_[K3Na1Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9578]
_cell_length_b [5.9578]
_cell_length_c [7.6349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3NaCr2O8]
_chemical_formula_sum '[K3 Na1 Cr2 O8]'
_cell_volume [234.6983]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.3333 0.6667 0.8322 1
K K1 1 0.0000 0.0000 0.5000 1
Na Na2 1 0.0000 0.0000 0.0000 1
Cr Cr3 2 0.3333 0.6667 0.2735 1
O O4 6 0.1813 0.3626 0.1969 1
O O5 2 0.3333 0.6667 0.4891 1
] | 3.059 | 0.002 | 0.5529 | 0.0042 |
MP | K2InAsCl6 | data_[K8In4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8574]
_cell_length_b [10.8574]
_cell_length_c [10.8574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2InAsCl6]
_chemical_formula_sum '[K8 In4 As4 Cl24]'
_cell_volume [1279.9100]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.5000 1
As As2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2327 1
] | 0.502 | 0.139 | 0.2056 | 0.1192 |
MP | Si2SbC7Cl2 | data_[Si8Sb4C28Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1709]
_cell_length_b [22.7012]
_cell_length_c [8.0772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4643]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si2SbC7Cl2]
_chemical_formula_sum '[Si8 Sb4 C28 Cl8]'
_cell_volume [943.9443]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.2226 0.5687 0.1432 1
Si Si1 4 0.2233 0.6927 0.0728 1
Sb Sb2 4 0.3015 0.1447 0.7631 1
C C3 4 0.0098 0.6327 0.0356 1
C C4 4 0.2289 0.7345 0.6917 1
C C5 4 0.2469 0.7059 0.8511 1
C C6 4 0.3145 0.5005 0.2942 1
C C7 4 0.3527 0.6799 0.7522 1
C C8 4 0.4018 0.0548 0.8852 1
C C9 4 0.4196 0.5532 0.4087 1
Cl Cl10 4 0.3762 0.1822 0.2171 1
Cl Cl11 4 0.4049 0.5628 0.9900 1
] | 0.982 | 0.907 | 0.3116 | 0.429 |
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