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 | Re2N2ClF9 | data_[Re8N8Cl4F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.5063]
_cell_length_b [8.8437]
_cell_length_c [8.0940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Re2N2ClF9]
_chemical_formula_sum '[Re8 N8 Cl4 F36]'
_cell_volume [1038.3678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.0583 0.2500 0.1459 1
Re Re1 4 0.2215 0.2500 0.5910 1
N N2 4 0.0046 0.7500 0.0264 1
N N3 4 0.1983 0.7500 0.2509 1
Cl Cl4 4 0.1322 0.7500 0.4043 1
F F5 8 0.0742 0.0403 0.1774 1
F F6 8 0.1437 0.1019 0.6834 1
F F7 8 0.2227 0.5985 0.9618 1
F F8 4 0.0390 0.7500 0.6968 1
F F9 4 0.1276 0.2500 0.4121 1
F F10 4 0.1782 0.2500 0.0531 1
] | 2.03 | 0.011 | 0.4584 | 0.0164 |
MP | Mn2SiO4 | data_[Mn8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.7583]
_cell_length_b [6.3409]
_cell_length_c [4.9485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn2SiO4]
_chemical_formula_sum '[Mn8 Si4 O16]'
_cell_volume [337.5732]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2201 0.2500 0.0111 1
Si Si2 4 0.0960 0.7500 0.0729 1
O O3 8 0.1634 0.5415 0.2132 1
O O4 4 0.0466 0.2500 0.7894 1
O O5 4 0.0937 0.7500 0.7418 1
] | 1.988 | 0.0 | 0.4538 | 0.0 |
MP | LiSc(TlCl3)2 | data_[Li4Sc4Tl8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1502]
_cell_length_b [10.1502]
_cell_length_c [10.1502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiSc(TlCl3)2]
_chemical_formula_sum '[Li4 Sc4 Tl8 Cl24]'
_cell_volume [1045.7254]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Tl Tl2 8 0.2500 0.2500 0.2500 1
Cl Cl3 24 0.0000 0.0000 0.2458 1
] | 3.77 | 0.0 | 0.6033 | 0.0 |
MP | Tb2FeSbO7 | data_[Tb8Fe4Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Fe 1.8300 1.4000 0.8525
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2858]
_cell_length_b [7.3874]
_cell_length_c [10.3405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Tb2FeSbO7]
_chemical_formula_sum '[Tb8 Fe4 Sb4 O28]'
_cell_volume [556.5611]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.0000 1
Tb Tb1 4 0.2500 0.2500 0.2500 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
Sb Sb3 4 0.0000 0.0000 0.5000 1
O O4 16 0.2044 0.0359 0.6257 1
O O5 4 0.0000 0.2500 0.1268 1
O O6 4 0.0000 0.2500 0.4196 1
O O7 4 0.0000 0.2500 0.8390 1
] | 1.308 | 0.14 | 0.3659 | 0.1198 |
MP | RuN6Cl3O2 | data_[Ru4N24Cl12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.8280]
_cell_length_b [11.4196]
_cell_length_c [7.6004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [RuN6Cl3O2]
_chemical_formula_sum '[Ru4 N24 Cl12 O8]'
_cell_volume [1200.1710]
_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
[
Ru Ru0 4 0.1804 0.0702 0.0305 1
N N1 4 0.0853 0.1899 0.0179 1
N N2 4 0.0958 0.1785 0.5536 1
N N3 4 0.1274 0.6165 0.9686 1
N N4 4 0.1407 0.4525 0.5183 1
N N5 4 0.1751 0.6712 0.8836 1
N N6 4 0.1770 0.0220 0.2343 1
Cl Cl7 4 0.0842 0.2895 0.1773 1
Cl Cl8 4 0.1173 0.9441 0.8305 1
Cl Cl9 4 0.1959 0.6887 0.4328 1
O O10 4 0.0258 0.1940 0.6326 1
O O11 4 0.0888 0.4577 0.6385 1
] | 0.271 | 0.582 | 0.1347 | 0.3264 |
MP | Li3VFe(P2O7)2 | data_[Li3V1Fe1P4O14]
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
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 [P1]
_cell_length_a [4.9964]
_cell_length_b [7.0690]
_cell_length_c [8.3165]
_cell_angle_alpha [89.9597]
_cell_angle_beta [89.4706]
_cell_angle_gamma [71.1463]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3VFe(P2O7)2]
_chemical_formula_sum '[Li3 V1 Fe1 P4 O14]'
_cell_volume [277.9626]
_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 0.1728 0.3340 0.8559 1
Li Li1 1 0.2808 0.9062 0.1627 1
Li Li2 1 0.8264 0.6595 0.3559 1
V V3 1 0.2120 0.2750 0.5046 1
Fe Fe4 1 0.7946 0.7249 0.9875 1
P P5 1 0.2151 0.9166 0.7845 1
P P6 1 0.3955 0.4759 0.1810 1
P P7 1 0.6015 0.5206 0.6817 1
P P8 1 0.7905 0.0879 0.2925 1
O O9 1 0.0697 0.1276 0.3286 1
O O10 1 0.1519 0.1153 0.6928 1
O O11 1 0.2008 0.5011 0.0380 1
O O12 1 0.2355 0.4834 0.3419 1
O O13 1 0.3774 0.9262 0.9395 1
O O14 1 0.3862 0.4069 0.6747 1
O O15 1 0.4247 0.7556 0.6610 1
O O16 1 0.5600 0.6267 0.1859 1
O O17 1 0.6025 0.0914 0.4373 1
O O18 1 0.6212 0.2533 0.1624 1
O O19 1 0.7562 0.4905 0.8412 1
O O20 1 0.8047 0.4783 0.5355 1
O O21 1 0.8730 0.8878 0.2015 1
O O22 1 0.9527 0.8595 0.8142 1
] | 0.006 | 0.0 | 0.007 | 0.0 |
MP | CaGaH5 | data_[Ca2Ga2H10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.6587]
_cell_length_b [4.3949]
_cell_length_c [6.7725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaGaH5]
_chemical_formula_sum '[Ca2 Ga2 H10]'
_cell_volume [193.2374]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1704 0.4998 0.6680 1
Ga Ga1 2 0.2856 0.7422 0.2021 1
H H2 2 0.0832 0.9479 0.1439 1
H H3 2 0.1201 0.9993 0.5826 1
H H4 2 0.2627 0.4858 0.3611 1
H H5 2 0.3201 0.5774 0.0010 1
H H6 2 0.4819 0.9493 0.2891 1
] | 4.15 | 0.043 | 0.6268 | 0.0483 |
MP | Li2Fe3(P2O7)2 | data_[Li4Fe6P8O28]
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 [P2_1/c]
_cell_length_a [7.4071]
_cell_length_b [7.9331]
_cell_length_c [9.6841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Fe3(P2O7)2]
_chemical_formula_sum '[Li4 Fe6 P8 O28]'
_cell_volume [534.0062]
_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 0.2956 0.0820 0.3609 1
Fe Fe1 4 0.1933 0.1231 0.0216 1
Fe Fe2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1193 0.7059 0.3059 1
P P4 4 0.4031 0.0501 0.7822 1
O O5 4 0.0083 0.2098 0.3590 1
O O6 4 0.0356 0.5815 0.3900 1
O O7 4 0.1568 0.6232 0.8814 1
O O8 4 0.2826 0.1084 0.6248 1
O O9 4 0.3220 0.6338 0.3089 1
O O10 4 0.3817 0.1715 0.8980 1
O O11 4 0.3884 0.5046 0.7002 1
] | 3.922 | 0.004 | 0.6129 | 0.0073 |
MP | CoSn2H12(OF)6 | data_[Co1Sn2H12O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7880]
_cell_length_b [7.0853]
_cell_length_c [7.2154]
_cell_angle_alpha [76.7884]
_cell_angle_beta [79.0239]
_cell_angle_gamma [70.5202]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CoSn2H12(OF)6]
_chemical_formula_sum '[Co1 Sn2 H12 O6 F6]'
_cell_volume [316.0289]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.3353 0.3228 0.3627 1
H H2 2 0.0786 0.8097 0.3638 1
H H3 2 0.1080 0.7406 0.7478 1
H H4 2 0.2259 0.6291 0.9311 1
H H5 2 0.2461 0.2453 0.9572 1
H H6 2 0.2586 0.9131 0.2716 1
H H7 2 0.3511 0.0833 0.8160 1
O O8 2 0.1643 0.8461 0.2415 1
O O9 2 0.1869 0.7608 0.8404 1
O O10 2 0.2155 0.1581 0.8833 1
F F11 2 0.0281 0.2893 0.4196 1
F F12 2 0.2885 0.4027 0.0712 1
F F13 2 0.4293 0.0179 0.3147 1
] | 2.596 | 0.0 | 0.5143 | 0.0 |
MP | WN2 | data_[W12N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0568]
_cell_length_b [10.6811]
_cell_length_c [11.6695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [WN2]
_chemical_formula_sum '[W12 N24]'
_cell_volume [694.7917]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.1162 0.6533 0.8254 1
W W1 4 0.2490 0.6822 0.5883 1
W W2 4 0.4154 0.5047 0.1964 1
N N3 4 0.0106 0.6798 0.6529 1
N N4 4 0.0980 0.0462 0.6457 1
N N5 4 0.1234 0.6995 0.4139 1
N N6 4 0.4241 0.5831 0.8861 1
N N7 4 0.4261 0.6767 0.1627 1
N N8 4 0.4419 0.5372 0.6355 1
] | 1.525 | 0.188 | 0.3971 | 0.1491 |
MP | B3H5 | data_[B24H40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.7172]
_cell_length_b [9.5067]
_cell_length_c [8.8980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [B3H5]
_chemical_formula_sum '[B24 H40]'
_cell_volume [652.8040]
_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
[
B B0 8 0.1066 0.0718 0.8212 1
B B1 8 0.1831 0.2080 0.7101 1
B B2 4 0.0000 0.2401 0.8222 1
B B3 4 0.0000 0.3006 0.6369 1
H H4 8 0.1236 0.2328 0.5666 1
H H5 8 0.1740 0.2447 0.2082 1
H H6 8 0.1759 0.0689 0.6838 1
H H7 8 0.2088 0.0244 0.9083 1
H H8 4 0.0000 0.3195 0.9261 1
H H9 4 0.0000 0.4187 0.5923 1
] | 3.873 | 0.045 | 0.6098 | 0.0501 |
MP | NaLaMgTeO6 | data_[Na2La2Mg2Te2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6257]
_cell_length_b [5.5999]
_cell_length_c [7.9461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2636]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NaLaMgTeO6]
_chemical_formula_sum '[Na2 La2 Mg2 Te2 O12]'
_cell_volume [250.3224]
_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 0.2346 0.7500 0.4992 1
La La1 2 0.2454 0.7500 0.0018 1
Mg Mg2 2 0.2519 0.2500 0.7314 1
Te Te3 2 0.2556 0.2500 0.2559 1
O O4 4 0.0168 0.0039 0.2676 1
O O5 4 0.4959 0.0088 0.1968 1
O O6 2 0.1876 0.2500 0.0065 1
O O7 2 0.3352 0.2500 0.4862 1
] | 2.543 | 0.0 | 0.5095 | 0.0 |
MP | Li4Ti3Mn3Cr2O16 | data_[Li8Ti6Mn6Cr4O32]
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 [Cm]
_cell_length_a [10.1602]
_cell_length_b [5.9802]
_cell_length_c [9.5842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Mn3Cr2O16]
_chemical_formula_sum '[Li8 Ti6 Mn6 Cr4 O32]'
_cell_volume [582.3164]
_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 0.1714 0.5000 0.8903 1
Li Li1 2 0.3306 0.0000 0.3935 1
Li Li2 2 0.4917 0.5000 0.4968 1
Li Li3 2 0.4990 0.5000 0.9952 1
Ti Ti4 4 0.0848 0.2530 0.2145 1
Ti Ti5 2 0.1671 0.0000 0.7117 1
Mn Mn6 4 0.4152 0.2433 0.7136 1
Mn Mn7 2 0.3309 0.5000 0.2118 1
Cr Cr8 2 0.1646 0.5000 0.4864 1
Cr Cr9 2 0.3395 0.0000 0.9825 1
O O10 4 0.0801 0.2416 0.6036 1
O O11 4 0.2322 0.2759 0.3452 1
O O12 4 0.2616 0.2168 0.8367 1
O O13 4 0.4271 0.2455 0.0985 1
O O14 2 0.0171 0.5000 0.3352 1
O O15 2 0.1663 0.0000 0.1068 1
O O16 2 0.1695 0.5000 0.1063 1
O O17 2 0.3313 0.5000 0.6018 1
O O18 2 0.3319 0.0000 0.6056 1
O O19 2 0.4846 0.0000 0.8418 1
O O20 2 0.4964 0.5000 0.3092 1
O O21 2 0.4976 0.5000 0.8082 1
] | 0.077 | 0.129 | 0.0527 | 0.1127 |
MP | LiMnPO4 | data_[Li2Mn2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0134]
_cell_length_b [5.5173]
_cell_length_c [6.7157]
_cell_angle_alpha [102.7246]
_cell_angle_beta [90.0762]
_cell_angle_gamma [116.8499]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li2 Mn2 P2 O8]'
_cell_volume [160.5746]
_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 0.0331 0.0002 0.0046 1
Li Li1 1 0.0636 0.0030 0.4979 1
Mn Mn2 1 0.3551 0.7143 0.2710 1
Mn Mn3 1 0.6403 0.2866 0.7256 1
P P4 1 0.3139 0.6466 0.7679 1
P P5 1 0.6714 0.3564 0.2283 1
O O6 1 0.0790 0.3322 0.6739 1
O O7 1 0.2142 0.7317 0.9781 1
O O8 1 0.3033 0.8319 0.6224 1
O O9 1 0.4750 0.1730 0.3737 1
O O10 1 0.4850 0.2701 0.0184 1
O O11 1 0.6387 0.6840 0.7876 1
O O12 1 0.7533 0.6726 0.3198 1
O O13 1 0.9576 0.3165 0.2095 1
] | 3.571 | 0.071 | 0.5901 | 0.0714 |
MP | LiV3(P3O10)2 | data_[Li4V12P24O80]
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 [C222_1]
_cell_length_a [10.2693]
_cell_length_b [13.3495]
_cell_length_c [12.2868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiV3(P3O10)2]
_chemical_formula_sum '[Li4 V12 P24 O80]'
_cell_volume [1684.3992]
_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 0.0841 0.5000 0.0000 1
V V1 4 0.0000 0.2365 0.2500 1
V V2 4 0.0000 0.3016 0.7500 1
V V3 4 0.1273 0.0000 0.5000 1
P P4 8 0.0575 0.2071 0.9858 1
P P5 8 0.2303 0.1425 0.8147 1
P P6 8 0.2419 0.0582 0.2804 1
O O7 8 0.0224 0.2987 0.9180 1
O O8 8 0.0360 0.1173 0.5322 1
O O9 8 0.0823 0.2311 0.1042 1
O O10 8 0.1252 0.3472 0.2982 1
O O11 8 0.1311 0.1306 0.2967 1
O O12 8 0.1323 0.4061 0.7299 1
O O13 8 0.1403 0.2004 0.7408 1
O O14 8 0.1890 0.0269 0.8028 1
O O15 8 0.1973 0.1640 0.9402 1
O O16 8 0.2310 0.4937 0.8933 1
] | 1.692 | 0.079 | 0.4189 | 0.0775 |
MP | CaFe(GeO3)2 | data_[Ca2Fe2Ge4O12]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5144]
_cell_length_b [6.8425]
_cell_length_c [6.9705]
_cell_angle_alpha [83.1504]
_cell_angle_beta [79.3959]
_cell_angle_gamma [79.6072]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaFe(GeO3)2]
_chemical_formula_sum '[Ca2 Fe2 Ge4 O12]'
_cell_volume [253.2718]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2486 0.6964 0.3027 1
Fe Fe1 2 0.2508 0.0906 0.9090 1
Ge Ge2 2 0.2271 0.6172 0.8103 1
Ge Ge3 2 0.2721 0.1860 0.3849 1
O O4 2 0.0245 0.3917 0.3227 1
O O5 2 0.1444 0.7966 0.9801 1
O O6 2 0.1494 0.1100 0.6234 1
O O7 2 0.3455 0.3743 0.8900 1
O O8 2 0.3609 0.0169 0.2064 1
O O9 2 0.4776 0.6742 0.6092 1
] | 2.132 | 0.001 | 0.4694 | 0.0024 |
MP | HfMg30CO32 | data_[Hf1Mg30C1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Mg 1.3100 1.5000 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6452]
_cell_length_b [8.6452]
_cell_length_c [8.4866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HfMg30CO32]
_chemical_formula_sum '[Hf1 Mg30 C1 O32]'
_cell_volume [634.2904]
_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
Mg Mg1 8 0.0000 0.2452 0.2449 1
Mg Mg2 8 0.2413 0.5000 0.2546 1
Mg Mg3 4 0.2344 0.2344 0.0000 1
Mg Mg4 4 0.2471 0.2471 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
C C9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2509 0.2509 0.2490 1
O O11 4 0.0000 0.2517 0.5000 1
O O12 4 0.0000 0.2812 0.0000 1
O O13 4 0.0000 0.5000 0.2550 1
O O14 4 0.2528 0.5000 0.5000 1
O O15 4 0.2591 0.5000 0.0000 1
O O16 2 0.0000 0.0000 0.2620 1
O O17 2 0.5000 0.5000 0.2472 1
] | 0.746 | 0.17 | 0.2645 | 0.1384 |
MP | NbBr4NO | data_[Nb6Br24N6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6250]
_cell_length_b [13.9365]
_cell_length_c [7.9055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbBr4NO]
_chemical_formula_sum '[Nb6 Br24 N6 O6]'
_cell_volume [1246.0220]
_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
[
Nb Nb0 4 0.1722 0.0000 0.6260 1
Nb Nb1 2 0.0000 0.5000 0.0000 1
Br Br2 8 0.1613 0.1345 0.8418 1
Br Br3 8 0.1882 0.1249 0.4034 1
Br Br4 4 0.0000 0.3181 0.0000 1
Br Br5 4 0.0946 0.5000 0.7690 1
N N6 4 0.0000 0.2975 0.5000 1
N N7 2 0.0000 0.0000 0.0000 1
O O8 4 0.1582 0.5000 0.2107 1
O O9 2 0.0000 0.0000 0.5000 1
] | 0.217 | 0.789 | 0.1148 | 0.3947 |
MP | K2LiScCl6 | data_[K8Li4Sc4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.1260]
_cell_length_b [10.1260]
_cell_length_c [10.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2LiScCl6]
_chemical_formula_sum '[K8 Li4 Sc4 Cl24]'
_cell_volume [1038.2770]
_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
Li Li1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2463 1
] | 3.741 | 0.009 | 0.6014 | 0.014 |
MP | BaBiBS4 | data_[Ba4Bi4B4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1903]
_cell_length_b [6.2767]
_cell_length_c [7.7351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaBiBS4]
_chemical_formula_sum '[Ba4 Bi4 B4 S16]'
_cell_volume [724.9077]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.1814 0.0000 0.6888 1
Bi Bi1 4 0.0460 0.5000 0.2589 1
B B2 4 0.1040 0.0000 0.1549 1
S S3 8 0.1393 0.2483 0.0700 1
S S4 4 0.0349 0.0000 0.3203 1
S S5 4 0.1575 0.5000 0.5471 1
] | 1.931 | 0.006 | 0.4474 | 0.0101 |
MP | LiSmS2 | data_[Li3Sm3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0026]
_cell_length_b [4.0026]
_cell_length_c [18.6349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiSmS2]
_chemical_formula_sum '[Li3 Sm3 S6]'
_cell_volume [258.5483]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0000 1
Sm Sm1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2515 1
] | 1.948 | 0.0 | 0.4493 | 0.0 |
MP | K2ReI6 | data_[K4Re2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Re 1.9000 1.3500 0.7125
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0509]
_cell_length_b [8.2347]
_cell_length_c [14.0221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2ReI6]
_chemical_formula_sum '[K4 Re2 I12]'
_cell_volume [762.3707]
_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 0.2307 0.0619 0.7509 1
Re Re1 2 0.5000 0.0000 0.5000 1
I I2 4 0.1877 0.1904 0.4650 1
I I3 4 0.2822 0.7228 0.4713 1
I I4 4 0.3309 0.0043 0.2652 1
] | 0.223 | 0.004 | 0.1171 | 0.0073 |
MP | Sc(NF2)3 | data_[Sc1N3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4950]
_cell_length_b [6.5327]
_cell_length_c [6.5349]
_cell_angle_alpha [110.6081]
_cell_angle_beta [105.8391]
_cell_angle_gamma [110.3207]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc(NF2)3]
_chemical_formula_sum '[Sc1 N3 F6]'
_cell_volume [217.3209]
_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
[
Sc Sc0 1 0.0132 0.1304 0.1356 1
N N1 1 0.2582 0.5330 0.7748 1
N N2 1 0.4545 0.0303 0.5032 1
N N3 1 0.7472 0.5222 0.2594 1
F F4 1 0.2114 0.4744 0.2600 1
F F5 1 0.2624 0.0018 0.2631 1
F F6 1 0.3140 0.9996 0.6234 1
F F7 1 0.6075 0.2840 0.6292 1
F F8 1 0.7852 0.0541 0.2581 1
F F9 1 0.8464 0.9702 0.7933 1
] | 2.128 | 1.117 | 0.4689 | 0.4837 |
MP | Zn2Hg2H2Se2O11 | data_[Zn8Hg8H8Se8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Hg 2.0000 1.5000 1.2450
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3018]
_cell_length_b [11.6381]
_cell_length_c [13.6954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Zn2Hg2H2Se2O11]
_chemical_formula_sum '[Zn8 Hg8 H8 Se8 O44]'
_cell_volume [1004.4334]
_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
[
Zn Zn0 8 0.0203 0.1694 0.1308 1
Hg Hg1 4 0.2063 0.0798 0.7500 1
Hg Hg2 4 0.4760 0.6708 0.2500 1
H H3 8 0.2836 0.1917 0.5276 1
Se Se4 8 0.2744 0.5881 0.5760 1
O O5 8 0.1013 0.6657 0.6424 1
O O6 8 0.2200 0.5958 0.0435 1
O O7 8 0.2574 0.0477 0.1171 1
O O8 8 0.4813 0.1354 0.6004 1
O O9 4 0.1682 0.6022 0.2500 1
O O10 4 0.1833 0.2500 0.0000 1
O O11 4 0.2159 0.2351 0.2500 1
] | 1.461 | 0.0 | 0.3882 | 0.0 |
MP | CoSiO4 | data_[Co4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.1379]
_cell_length_b [7.5305]
_cell_length_c [5.3743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CoSiO4]
_chemical_formula_sum '[Co4 Si4 O16]'
_cell_volume [410.2865]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1768 0.4785 0.2585 1
Si Si1 4 0.0956 0.7047 0.7583 1
O O2 4 0.0654 0.2936 0.2219 1
O O3 4 0.1323 0.6482 0.0450 1
O O4 4 0.1577 0.9015 0.7056 1
O O5 4 0.1609 0.5584 0.5688 1
] | 0.94 | 0.216 | 0.3038 | 0.165 |
MP | TmAgTe2 | data_[Tm1Ag1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.4531]
_cell_length_b [4.4531]
_cell_length_c [7.3912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TmAgTe2]
_chemical_formula_sum '[Tm1 Ag1 Te2]'
_cell_volume [126.9332]
_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
[
Tm Tm0 1 0.3333 0.6667 0.9813 1
Ag Ag1 1 0.0000 0.0000 0.3907 1
Te Te2 1 0.0000 0.0000 0.7652 1
Te Te3 1 0.6667 0.3333 0.2228 1
] | 1.119 | 0.021 | 0.3357 | 0.0275 |
MP | Na2O | data_[Na12O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8098]
_cell_length_b [3.8098]
_cell_length_c [23.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Na2O]
_chemical_formula_sum '[Na12 O6]'
_cell_volume [297.0066]
_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
[
Na Na0 6 0.0000 0.0000 0.2016 1
Na Na1 6 0.0000 0.0000 0.3927 1
O O2 6 0.0000 0.0000 0.0965 1
] | 1.089 | 0.079 | 0.3306 | 0.0775 |
MP | YSi2Ag3O7 | data_[Y6Si12Ag18O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.5704]
_cell_length_b [9.5704]
_cell_length_c [14.1114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [YSi2Ag3O7]
_chemical_formula_sum '[Y6 Si12 Ag18 O42]'
_cell_volume [1119.3310]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.3333 0.6667 0.4819 1
Y Y1 2 0.0000 0.0000 0.2500 1
Si Si2 12 0.0190 0.3477 0.6412 1
Ag Ag3 12 0.0081 0.3239 0.0929 1
Ag Ag4 2 0.0000 0.0000 0.0000 1
Ag Ag5 2 0.3333 0.6667 0.2500 1
Ag Ag6 2 0.3333 0.6667 0.7500 1
O O7 12 0.0495 0.8480 0.1438 1
O O8 12 0.1228 0.6092 0.1177 1
O O9 12 0.1737 0.4426 0.5695 1
O O10 6 0.0935 0.4172 0.7500 1
] | 1.363 | 0.044 | 0.3742 | 0.0492 |
MP | Ca7NbSi2N9 | data_[Ca14Nb2Si4N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0658]
_cell_length_b [9.9651]
_cell_length_c [9.0243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca7NbSi2N9]
_chemical_formula_sum '[Ca14 Nb2 Si4 N18]'
_cell_volume [545.1626]
_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 0.0698 0.5779 0.1691 1
Ca Ca1 4 0.2497 0.0774 0.5051 1
Ca Ca2 4 0.4310 0.5569 0.8344 1
Ca Ca3 2 0.0907 0.2500 0.1988 1
Nb Nb4 2 0.2791 0.7500 0.5619 1
Si Si5 2 0.3235 0.2500 0.9379 1
Si Si6 2 0.4590 0.7500 0.2777 1
N N7 4 0.1144 0.5980 0.6582 1
N N8 4 0.2323 0.1006 0.0182 1
N N9 4 0.3661 0.6094 0.3689 1
N N10 2 0.2463 0.2500 0.7409 1
N N11 2 0.3801 0.7500 0.0837 1
N N12 2 0.4423 0.2500 0.3327 1
] | 1.986 | 0.0 | 0.4536 | 0.0 |
MP | Ni(NO3)2 | data_[Ni4N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.5274]
_cell_length_b [7.5274]
_cell_length_c [7.5274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ni(NO3)2]
_chemical_formula_sum '[Ni4 N8 O24]'
_cell_volume [426.5158]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
N N1 8 0.1757 0.6757 0.8243 1
O O2 24 0.0559 0.7068 0.3212 1
] | 3.395 | 0.0 | 0.5778 | 0.0 |
MP | Si2H6Se | data_[Si16H48Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [9.0070]
_cell_length_b [9.0070]
_cell_length_c [15.8895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [Si2H6Se]
_chemical_formula_sum '[Si16 H48 Se8]'
_cell_volume [1289.0480]
_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
[
Si Si0 8 0.1158 0.7370 0.6006 1
Si Si1 8 0.1719 0.7210 0.0850 1
H H2 8 0.0335 0.2795 0.0614 1
H H3 8 0.0415 0.6314 0.0573 1
H H4 8 0.1029 0.8528 0.8835 1
H H5 8 0.1207 0.8734 0.4045 1
H H6 8 0.1267 0.6500 0.6800 1
H H7 8 0.1609 0.2668 0.4151 1
Se Se8 8 0.1388 0.2055 0.7623 1
] | 3.868 | 0.0 | 0.6095 | 0.0 |
MP | Li2NiO2F | data_[Li16Ni8O16F8]
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 [C2]
_cell_length_a [4.9887]
_cell_length_b [8.7350]
_cell_length_c [9.5765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2NiO2F]
_chemical_formula_sum '[Li16 Ni8 O16 F8]'
_cell_volume [411.8460]
_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 0.2434 0.7540 0.2465 1
Li Li1 4 0.2442 0.9099 0.7575 1
Li Li2 4 0.2473 0.5879 0.7536 1
Li Li3 2 0.0000 0.2516 0.0000 1
Li Li4 2 0.0000 0.9098 0.0000 1
Ni Ni5 2 0.0000 0.0787 0.5000 1
Ni Ni6 2 0.0000 0.4132 0.5000 1
Ni Ni7 2 0.0000 0.5994 0.0000 1
Ni Ni8 2 0.0000 0.7483 0.5000 1
O O9 4 0.1152 0.2555 0.3877 1
O O10 4 0.1167 0.7461 0.8778 1
O O11 4 0.1446 0.5679 0.3933 1
O O12 4 0.1538 0.9187 0.3871 1
F F13 4 0.1148 0.4262 0.8784 1
F F14 4 0.1202 0.0833 0.8722 1
] | 0.032 | 0.069 | 0.0266 | 0.0698 |
MP | Rb10Al24Cd7(SiO4)24 | data_[Rb10Al24Cd7Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [17.8222]
_cell_length_b [17.8263]
_cell_length_c [17.8369]
_cell_angle_alpha [60.1039]
_cell_angle_beta [60.0654]
_cell_angle_gamma [60.0346]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb10Al24Cd7(SiO4)24]
_chemical_formula_sum '[Rb10 Al24 Cd7 Si24 O96]'
_cell_volume [4013.2321]
_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 0.1552 0.5895 0.1636 1
Rb Rb1 1 0.1561 0.5907 0.5877 1
Rb Rb2 1 0.1608 0.1617 0.5875 1
Rb Rb3 1 0.2494 0.2496 0.2503 1
Rb Rb4 1 0.2505 0.7505 0.2508 1
Rb Rb5 1 0.5897 0.1547 0.5889 1
Rb Rb6 1 0.5905 0.1552 0.1635 1
Rb Rb7 1 0.5914 0.5914 0.1576 1
Rb Rb8 1 0.7409 0.7407 0.2730 1
Rb Rb9 1 0.7505 0.2503 0.2510 1
Al Al10 1 0.0264 0.2161 0.8601 1
Al Al11 1 0.0294 0.8580 0.3968 1
Al Al12 1 0.0298 0.3963 0.2147 1
Al Al13 1 0.1391 0.9688 0.7890 1
Al Al14 1 0.1391 0.6021 0.9695 1
Al Al15 1 0.1394 0.7896 0.6016 1
Al Al16 1 0.2143 0.3982 0.8608 1
Al Al17 1 0.2156 0.8595 0.0296 1
Al Al18 1 0.2159 0.0289 0.3954 1
Al Al19 1 0.3959 0.2142 0.0297 1
Al Al20 1 0.3965 0.8597 0.2142 1
Al Al21 1 0.3989 0.0270 0.8593 1
Al Al22 1 0.6019 0.1379 0.7890 1
Al Al23 1 0.6053 0.9662 0.1386 1
Al Al24 1 0.6074 0.7880 0.9639 1
Al Al25 1 0.7887 0.9633 0.6072 1
Al Al26 1 0.7890 0.1386 0.9690 1
Al Al27 1 0.7892 0.6050 0.1388 1
Al Al28 1 0.8583 0.0299 0.2161 1
Al Al29 1 0.8587 0.3969 0.0304 1
Al Al30 1 0.8600 0.2152 0.3962 1
Al Al31 1 0.9649 0.6080 0.7886 1
Al Al32 1 0.9665 0.7897 0.1372 1
Al Al33 1 0.9701 0.1373 0.6024 1
Cd Cd34 1 0.1675 0.7755 0.7771 1
Cd Cd35 1 0.2152 0.2161 0.8541 1
Cd Cd36 1 0.5024 0.9927 0.0025 1
Cd Cd37 1 0.7792 0.1568 0.7801 1
Cd Cd38 1 0.9941 0.5020 0.0028 1
Cd Cd39 1 0.9982 0.9990 0.0075 1
Cd Cd40 1 0.9995 0.9988 0.4945 1
Si Si41 1 0.0354 0.3992 0.8553 1
Si Si42 1 0.0370 0.8537 0.2104 1
Si Si43 1 0.0374 0.2102 0.3981 1
Si Si44 1 0.1410 0.6047 0.7881 1
Si Si45 1 0.1419 0.7888 0.9649 1
Si Si46 1 0.1428 0.9658 0.6034 1
Si Si47 1 0.2101 0.0365 0.8567 1
Si Si48 1 0.2102 0.3977 0.0369 1
Si Si49 1 0.2109 0.8549 0.3976 1
Si Si50 1 0.3970 0.2109 0.8565 1
Si Si51 1 0.3992 0.0370 0.2101 1
Si Si52 1 0.3995 0.8541 0.0362 1
Si Si53 1 0.6036 0.1408 0.9660 1
Si Si54 1 0.6040 0.7889 0.1418 1
Si Si55 1 0.6049 0.9642 0.7892 1
Si Si56 1 0.7887 0.1402 0.6040 1
Si Si57 1 0.7893 0.6042 0.9638 1
Si Si58 1 0.7897 0.9648 0.1413 1
Si Si59 1 0.8530 0.0367 0.3998 1
Si Si60 1 0.8543 0.3987 0.2109 1
Si Si61 1 0.8552 0.2103 0.0368 1
Si Si62 1 0.9648 0.7891 0.6044 1
Si Si63 1 0.9649 0.6038 0.1412 1
Si Si64 1 0.9664 0.1386 0.7892 1
O O65 1 0.0002 0.2134 0.7790 1
O O66 1 0.0038 0.7754 0.5058 1
O O67 1 0.0040 0.5058 0.2147 1
O O68 1 0.0114 0.2155 0.4984 1
O O69 1 0.0129 0.7751 0.2123 1
O O70 1 0.0179 0.4979 0.7751 1
O O71 1 0.0251 0.0340 0.8422 1
O O72 1 0.0261 0.8394 0.3117 1
O O73 1 0.0262 0.5971 0.0351 1
O O74 1 0.0267 0.3113 0.3216 1
O O75 1 0.0273 0.8425 0.5951 1
O O76 1 0.0283 0.3202 0.8415 1
O O77 1 0.0365 0.5991 0.8406 1
O O78 1 0.0365 0.8416 0.0226 1
O O79 1 0.0372 0.0235 0.5984 1
O O80 1 0.1433 0.8457 0.1435 1
O O81 1 0.1438 0.1437 0.3686 1
O O82 1 0.1442 0.8459 0.3672 1
O O83 1 0.1450 0.3663 0.1430 1
O O84 1 0.1457 0.1467 0.8499 1
O O85 1 0.1462 0.3579 0.8495 1
O O86 1 0.1542 0.9784 0.6810 1
O O87 1 0.1551 0.6877 0.9753 1
O O88 1 0.1567 0.6831 0.6880 1
O O89 1 0.1571 0.6394 0.8497 1
O O90 1 0.1573 0.8491 0.8522 1
O O91 1 0.1578 0.8539 0.6405 1
O O92 1 0.1601 0.4127 0.9697 1
O O93 1 0.1605 0.9710 0.9580 1
O O94 1 0.1619 0.9575 0.4116 1
O O95 1 0.2120 0.0163 0.7761 1
O O96 1 0.2163 0.5061 0.7778 1
O O97 1 0.2177 0.4970 0.0096 1
O O98 1 0.2178 0.7807 0.9951 1
O O99 1 0.2182 0.9982 0.5059 1
O O100 1 0.2185 0.7756 0.4969 1
O O101 1 0.3097 0.0282 0.8436 1
O O102 1 0.3114 0.3211 0.0231 1
O O103 1 0.3119 0.8424 0.3211 1
O O104 1 0.3182 0.3103 0.8442 1
O O105 1 0.3223 0.8435 0.0229 1
O O106 1 0.3227 0.0262 0.3115 1
O O107 1 0.3569 0.1470 0.8500 1
O O108 1 0.3657 0.8474 0.1423 1
O O109 1 0.3674 0.1437 0.1442 1
O O110 1 0.4104 0.9584 0.9693 1
O O111 1 0.4105 0.1611 0.9577 1
O O112 1 0.4111 0.9699 0.1622 1
O O113 1 0.4952 0.2145 0.7753 1
O O114 1 0.4988 0.7756 0.0103 1
O O115 1 0.4991 0.0131 0.2142 1
O O116 1 0.5052 0.7769 0.2165 1
O O117 1 0.5054 0.0065 0.7746 1
O O118 1 0.5061 0.2178 0.9962 1
O O119 1 0.5941 0.0268 0.8430 1
O O120 1 0.5975 0.8396 0.0360 1
O O121 1 0.5977 0.0363 0.0248 1
O O122 1 0.6326 0.8586 0.8513 1
O O123 1 0.6334 0.8514 0.1582 1
O O124 1 0.6400 0.1546 0.8544 1
O O125 1 0.6792 0.9863 0.6874 1
O O126 1 0.6799 0.6866 0.1562 1
O O127 1 0.6821 0.1537 0.9753 1
O O128 1 0.6870 0.6785 0.9836 1
O O129 1 0.6875 0.9816 0.1505 1
O O130 1 0.6880 0.1554 0.6828 1
O O131 1 0.7740 0.0119 0.4997 1
O O132 1 0.7750 0.4981 0.2160 1
O O133 1 0.7762 0.0030 0.2149 1
O O134 1 0.7770 0.2169 0.0084 1
O O135 1 0.7771 0.5049 0.0015 1
O O136 1 0.7796 0.2179 0.5069 1
O O137 1 0.8387 0.0267 0.3229 1
O O138 1 0.8411 0.0358 0.5975 1
O O139 1 0.8413 0.5954 0.0269 1
O O140 1 0.8414 0.3221 0.3123 1
O O141 1 0.8422 0.0262 0.0351 1
O O142 1 0.8453 0.1430 0.3685 1
O O143 1 0.8456 0.3108 0.0228 1
O O144 1 0.8465 0.1443 0.1425 1
O O145 1 0.8469 0.3657 0.1449 1
O O146 1 0.8510 0.1524 0.6419 1
O O147 1 0.8512 0.8570 0.1573 1
O O148 1 0.8527 0.6321 0.8582 1
O O149 1 0.8547 0.1530 0.8490 1
O O150 1 0.8570 0.6335 0.1587 1
O O151 1 0.8588 0.8510 0.6339 1
O O152 1 0.9572 0.9690 0.4097 1
O O153 1 0.9579 0.4105 0.1627 1
O O154 1 0.9582 0.1605 0.9690 1
O O155 1 0.9690 0.9575 0.1633 1
O O156 1 0.9697 0.1616 0.4123 1
O O157 1 0.9710 0.4091 0.9581 1
O O158 1 0.9795 0.1501 0.6880 1
O O159 1 0.9820 0.6802 0.1500 1
O O160 1 0.9873 0.6868 0.6789 1
] | 2.307 | 0.059 | 0.4872 | 0.0618 |
MP | La4MnO8 | data_[La16Mn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.3865]
_cell_length_b [5.3865]
_cell_length_c [25.5220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [La4MnO8]
_chemical_formula_sum '[La16 Mn4 O32]'
_cell_volume [740.4988]
_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 0.0000 0.0000 0.1848 1
La La1 8 0.0000 0.0000 0.3187 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
O O3 16 0.2440 0.2560 0.2500 1
O O4 8 0.0000 0.0000 0.0814 1
O O5 8 0.0000 0.0000 0.4065 1
] | 1.289 | 0.169 | 0.363 | 0.1378 |
MP | Dy2SnS5 | data_[Dy4Sn2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.7402]
_cell_length_b [11.3580]
_cell_length_c [3.8208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Dy2SnS5]
_chemical_formula_sum '[Dy4 Sn2 S10]'
_cell_volume [335.8947]
_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
[
Dy Dy0 4 0.0323 0.3278 0.5000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
S S2 4 0.1716 0.0977 0.5000 1
S S3 4 0.1752 0.8039 0.0000 1
S S4 2 0.0000 0.5000 0.0000 1
] | 0.172 | 0.023 | 0.0968 | 0.0295 |
MP | AgNO3 | data_[Ag8N8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.0778]
_cell_length_b [7.4191]
_cell_length_c [10.2265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AgNO3]
_chemical_formula_sum '[Ag8 N8 O24]'
_cell_volume [537.0055]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1312 0.0099 0.3706 1
Ag Ag1 4 0.1343 0.4895 0.8715 1
N N2 4 0.1193 0.3568 0.5905 1
N N3 4 0.1288 0.1359 0.0942 1
O O4 4 0.0122 0.2067 0.1729 1
O O5 4 0.0163 0.2918 0.6810 1
O O6 4 0.0953 0.3111 0.4720 1
O O7 4 0.1279 0.1773 0.9735 1
O O8 4 0.2445 0.4724 0.6196 1
O O9 4 0.2457 0.0193 0.1361 1
] | 2.003 | 0.005 | 0.4555 | 0.0088 |
MP | W(NF2)3 | data_[W4N12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.7726]
_cell_length_b [9.7726]
_cell_length_c [9.7726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [W(NF2)3]
_chemical_formula_sum '[W4 N12 F24]'
_cell_volume [933.3133]
_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
[
W W0 4 0.0000 0.0000 0.0000 1
N N1 8 0.2500 0.2500 0.2500 1
N N2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.1924 1
] | 2.627 | 1.565 | 0.517 | 0.5805 |
MP | SiO2 | data_[Si18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [14.4934]
_cell_length_b [14.4934]
_cell_length_c [5.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si18 O36]'
_cell_volume [921.4127]
_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
[
Si Si0 18 0.0807 0.5404 0.7341 1
O O1 18 0.0000 0.1774 0.0000 1
O O2 9 0.0000 0.5000 0.0000 1
O O3 9 0.0000 0.5000 0.5000 1
] | 4.045 | 0.239 | 0.6205 | 0.1776 |
MP | K3CrPCO7 | data_[K6Cr2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
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/m]
_cell_length_a [5.7332]
_cell_length_b [6.8071]
_cell_length_c [9.9434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K3CrPCO7]
_chemical_formula_sum '[K6 Cr2 P2 C2 O14]'
_cell_volume [387.9490]
_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 0.2461 0.0102 0.2283 1
K K1 2 0.2407 0.7500 0.5783 1
Cr Cr2 2 0.2433 0.2500 0.8584 1
P P3 2 0.2956 0.7500 0.9232 1
C C4 2 0.2696 0.2500 0.5799 1
O O5 4 0.2481 0.5649 0.8322 1
O O6 2 0.0875 0.2500 0.6588 1
O O7 2 0.1394 0.7500 0.0470 1
O O8 2 0.2386 0.2500 0.4505 1
O O9 2 0.4386 0.2500 0.0353 1
O O10 2 0.4766 0.2500 0.6352 1
] | 2.725 | 0.015 | 0.5256 | 0.021 |
MP | HC2(NO2)2 | data_[H2C4N4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [9.6826]
_cell_length_b [10.7907]
_cell_length_c [4.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [HC2(NO2)2]
_chemical_formula_sum '[H2 C4 N4 O8]'
_cell_volume [428.3725]
_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
[
H H0 2 0.0000 0.5000 0.1786 1
C C1 4 0.1707 0.0417 0.0689 1
N N2 4 0.1172 0.7260 0.5750 1
O O3 4 0.1168 0.1338 0.9815 1
O O4 4 0.2234 0.9494 0.1562 1
] | 3.127 | 1.508 | 0.5581 | 0.5694 |
MP | KGe | data_[K32Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [12.9249]
_cell_length_b [12.9249]
_cell_length_c [12.9249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [KGe]
_chemical_formula_sum '[K32 Ge32]'
_cell_volume [2159.1483]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 24 0.0671 0.3376 0.1392 1
K K1 8 0.1651 0.1651 0.8349 1
Ge Ge2 24 0.0652 0.3203 0.4223 1
Ge Ge3 8 0.0712 0.0712 0.0712 1
] | 0.908 | 0.0 | 0.2976 | 0.0 |
MP | Na2PS3 | data_[Na8P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7931]
_cell_length_b [11.3285]
_cell_length_c [7.6042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2PS3]
_chemical_formula_sum '[Na8 P4 S12]'
_cell_volume [559.8258]
_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 0.0000 0.1841 0.5000 1
Na Na1 4 0.0000 0.3374 0.0000 1
P P2 4 0.0540 0.0000 0.1579 1
S S3 8 0.2229 0.1504 0.2309 1
S S4 4 0.2051 0.0000 0.7572 1
] | 2.635 | 0.0 | 0.5177 | 0.0 |
MP | FeP2O7 | data_[Fe2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1496]
_cell_length_b [6.7932]
_cell_length_c [8.3864]
_cell_angle_alpha [68.9672]
_cell_angle_beta [88.4136]
_cell_angle_gamma [88.2012]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeP2O7]
_chemical_formula_sum '[Fe2 P4 O14]'
_cell_volume [273.6528]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.2433 0.2126 0.7295 1
P P1 2 0.2431 0.1102 0.1679 1
P P2 2 0.2751 0.4545 0.3102 1
O O3 2 0.0379 0.9473 0.7758 1
O O4 2 0.0843 0.6399 0.2392 1
O O5 2 0.1874 0.2915 0.4802 1
O O6 2 0.2839 0.3422 0.1701 1
O O7 2 0.2981 0.1306 0.9828 1
O O8 2 0.4401 0.9592 0.2860 1
O O9 2 0.4481 0.4727 0.6860 1
] | 0.086 | 0.187 | 0.0574 | 0.1485 |
MP | SrTcN3 | data_[Sr4Tc4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Tc 1.9000 1.3500 0.7417
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5471]
_cell_length_b [3.7728]
_cell_length_c [6.7089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrTcN3]
_chemical_formula_sum '[Sr4 Tc4 N12]'
_cell_volume [306.7423]
_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 0.1161 0.5000 0.3299 1
Tc Tc1 4 0.1573 0.0000 0.8594 1
N N2 4 0.0068 0.0000 0.9086 1
N N3 4 0.1563 0.0000 0.5958 1
N N4 4 0.1819 0.5000 0.9878 1
] | 0.524 | 0.041 | 0.2114 | 0.0465 |
MP | Sr2Re6S11 | data_[Sr12Re36S66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.1582]
_cell_length_b [9.1582]
_cell_length_c [31.9497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr2Re6S11]
_chemical_formula_sum '[Sr12 Re36 S66]'
_cell_volume [2320.6862]
_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
[
Sr Sr0 12 0.0000 0.0000 0.1894 1
Re Re1 36 0.0279 0.1785 0.4658 1
S S2 36 0.0040 0.6151 0.6970 1
S S3 18 0.0000 0.2535 0.7500 1
S S4 12 0.0000 0.0000 0.0921 1
] | 1.358 | 0.007 | 0.3734 | 0.0115 |
MP | Ba3MoN4 | data_[Ba54Mo18N72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [18.6671]
_cell_length_b [18.6671]
_cell_length_c [10.5446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Ba3MoN4]
_chemical_formula_sum '[Ba54 Mo18 N72]'
_cell_volume [3182.1049]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0212 0.6738 0.2238 1
Ba Ba1 6 0.0216 0.3312 0.6025 1
Ba Ba2 6 0.0767 0.8476 0.5324 1
Ba Ba3 6 0.0830 0.2213 0.8792 1
Ba Ba4 6 0.1012 0.5734 0.4587 1
Ba Ba5 6 0.1216 0.5205 0.8042 1
Ba Ba6 6 0.1842 0.4362 0.2980 1
Ba Ba7 6 0.1869 0.7360 0.9552 1
Ba Ba8 2 0.0000 0.0000 0.1928 1
Ba Ba9 2 0.3333 0.6667 0.1412 1
Ba Ba10 2 0.3333 0.6667 0.6169 1
Mo Mo11 6 0.1051 0.2268 0.2131 1
Mo Mo12 6 0.1100 0.5520 0.1242 1
Mo Mo13 6 0.2044 0.7646 0.6202 1
N N14 6 0.0116 0.1478 0.1219 1
N N15 6 0.0168 0.8390 0.2890 1
N N16 6 0.0372 0.4603 0.2270 1
N N17 6 0.0570 0.5774 0.9944 1
N N18 6 0.0707 0.2731 0.3419 1
N N19 6 0.1211 0.7308 0.4962 1
N N20 6 0.1311 0.8193 0.1031 1
N N21 6 0.1632 0.3579 0.7356 1
N N22 6 0.1664 0.6472 0.2261 1
N N23 6 0.1721 0.4809 0.5436 1
N N24 6 0.1887 0.5323 0.0441 1
N N25 6 0.1984 0.6728 0.7062 1
] | 1.297 | 0.009 | 0.3643 | 0.014 |
MP | ReTe5O6F25 | data_[Re4Te20O24F100]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1840]
_cell_length_b [18.6826]
_cell_length_c [14.3059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ReTe5O6F25]
_chemical_formula_sum '[Re4 Te20 O24 F100]'
_cell_volume [2341.5858]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.0869 0.5374 0.6908 1
Te Te1 4 0.0485 0.6150 0.9216 1
Te Te2 4 0.1781 0.1740 0.9497 1
Te Te3 4 0.2442 0.5755 0.3479 1
Te Te4 4 0.3503 0.0896 0.3451 1
Te Te5 4 0.4176 0.6597 0.7428 1
O O6 4 0.0111 0.1078 0.9044 1
O O7 4 0.0694 0.6073 0.7939 1
O O8 4 0.1005 0.0258 0.1065 1
O O9 4 0.1109 0.0059 0.8043 1
O O10 4 0.1821 0.0235 0.3014 1
O O11 4 0.2800 0.5798 0.6984 1
F F12 4 0.0304 0.6214 0.0482 1
F F13 4 0.0477 0.2499 0.8972 1
F F14 4 0.0675 0.0305 0.5966 1
F F15 4 0.0782 0.6385 0.3094 1
F F16 4 0.1296 0.1821 0.0667 1
F F17 4 0.1326 0.1679 0.6243 1
F F18 4 0.1575 0.7015 0.9439 1
F F19 4 0.2184 0.5700 0.4731 1
F F20 4 0.2217 0.1677 0.2992 1
F F21 4 0.2298 0.5637 0.9765 1
F F22 4 0.2300 0.1664 0.8333 1
F F23 4 0.2546 0.7241 0.7180 1
F F24 4 0.2705 0.5816 0.2238 1
F F25 4 0.3090 0.0975 0.0014 1
F F26 4 0.3121 0.0961 0.4658 1
F F27 4 0.3400 0.2380 0.9969 1
F F28 4 0.3760 0.6531 0.3896 1
F F29 4 0.3921 0.0842 0.2245 1
F F30 4 0.4108 0.5133 0.3879 1
F F31 4 0.4135 0.6491 0.8720 1
F F32 4 0.4199 0.0955 0.7326 1
F F33 4 0.4239 0.6716 0.6144 1
F F34 4 0.4461 0.2358 0.7177 1
F F35 4 0.4813 0.0119 0.3900 1
F F36 4 0.4856 0.6526 0.1102 1
] | 2.169 | 0.026 | 0.4732 | 0.0325 |
MP | Ga8As16H102C32(S12O)3 | data_[Ga8As16H102C32S36O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.2229]
_cell_length_b [12.8915]
_cell_length_c [23.8889]
_cell_angle_alpha [89.9780]
_cell_angle_beta [89.9338]
_cell_angle_gamma [89.9955]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga8As16H102C32(S12O)3]
_chemical_formula_sum '[Ga8 As16 H102 C32 S36 O3]'
_cell_volume [3148.2941]
_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
[
Ga Ga0 1 0.0008 0.5392 0.6020 1
Ga Ga1 1 0.2237 0.7367 0.6445 1
Ga Ga2 1 0.2766 0.2646 0.1447 1
Ga Ga3 1 0.4991 0.4608 0.1021 1
Ga Ga4 1 0.5006 0.9609 0.3980 1
Ga Ga5 1 0.7235 0.7648 0.3554 1
Ga Ga6 1 0.7771 0.2349 0.8553 1
Ga Ga7 1 0.9987 0.0388 0.8974 1
As As8 1 0.0639 0.0646 0.1940 1
As As9 1 0.0799 0.5735 0.7463 1
As As10 1 0.2138 0.8478 0.9492 1
As As11 1 0.2176 0.4056 0.0207 1
As As12 1 0.2825 0.5945 0.5209 1
As As13 1 0.2858 0.1524 0.4490 1
As As14 1 0.4205 0.4266 0.2465 1
As As15 1 0.4354 0.9345 0.6933 1
As As16 1 0.5637 0.4345 0.8058 1
As As17 1 0.5796 0.9267 0.2536 1
As As18 1 0.7143 0.6524 0.0512 1
As As19 1 0.7180 0.0944 0.9795 1
As As20 1 0.7823 0.9057 0.4794 1
As As21 1 0.7858 0.3477 0.5510 1
As As22 1 0.9211 0.0731 0.7535 1
As As23 1 0.9361 0.5646 0.3060 1
H H24 1 0.0103 0.9917 0.2886 1
H H25 1 0.0114 0.4040 0.9642 1
H H26 1 0.0259 0.4557 0.8263 1
H H27 1 0.0271 0.5239 0.0025 1
H H28 1 0.0334 0.4698 0.3880 1
H H29 1 0.0377 0.1523 0.4438 1
H H30 1 0.0419 0.2144 0.7040 1
H H31 1 0.0630 0.8819 0.1544 1
H H32 1 0.0965 0.2047 0.7759 1
H H33 1 0.0969 0.4216 0.3224 1
H H34 1 0.1042 0.2809 0.4445 1
H H35 1 0.1060 0.2055 0.3808 1
H H36 1 0.1174 0.7310 0.4958 1
H H37 1 0.1202 0.5048 0.9398 1
H H38 1 0.1264 0.8736 0.0465 1
H H39 1 0.1332 0.5599 0.8476 1
H H40 1 0.1388 0.6937 0.2067 1
H H41 1 0.1468 0.0802 0.2930 1
H H42 1 0.1501 0.1106 0.7244 1
H H43 1 0.1624 0.6561 0.4350 1
H H44 1 0.1707 0.9505 0.2672 1
H H45 1 0.1983 0.4488 0.8100 1
H H46 1 0.2004 0.1038 0.5448 1
H H47 1 0.2250 0.6561 0.1571 1
H H48 1 0.2276 0.2460 0.9615 1
H H49 1 0.2379 0.7652 0.0443 1
H H50 1 0.2622 0.2347 0.5442 1
H H51 1 0.2724 0.7539 0.4615 1
H H52 1 0.2749 0.3440 0.6570 1
H H53 1 0.2997 0.8962 0.0448 1
H H54 1 0.3015 0.5513 0.3101 1
H H55 1 0.3298 0.0491 0.7670 1
H H56 1 0.3378 0.3437 0.9349 1
H H57 1 0.3502 0.8897 0.2246 1
H H58 1 0.3530 0.9194 0.7926 1
H H59 1 0.3605 0.3064 0.7067 1
H H60 1 0.3666 0.4402 0.3477 1
H H61 1 0.3737 0.1263 0.5463 1
H H62 1 0.3797 0.4953 0.4399 1
H H63 1 0.3826 0.2689 0.9957 1
H H64 1 0.3919 0.7946 0.8806 1
H H65 1 0.3958 0.7193 0.9444 1
H H66 1 0.4030 0.5786 0.8222 1
H H67 1 0.4034 0.7955 0.2761 1
H H68 1 0.4370 0.1180 0.6544 1
H H69 1 0.4583 0.7860 0.2041 1
H H70 1 0.4624 0.8479 0.9435 1
H H71 1 0.4663 0.5301 0.8879 1
H H72 1 0.4729 0.4760 0.5025 1
H H73 1 0.4740 0.5443 0.3264 1
H H74 1 0.4887 0.5959 0.4642 1
H H75 1 0.4902 0.0074 0.7879 1
H H76 1 0.5102 0.5083 0.7113 1
H H77 1 0.5114 0.0960 0.0359 1
H H78 1 0.5260 0.0443 0.1736 1
H H79 1 0.5272 0.9762 0.9975 1
H H80 1 0.5336 0.0306 0.6118 1
H H81 1 0.5378 0.3477 0.5563 1
H H82 1 0.5417 0.2859 0.2959 1
H H83 1 0.5631 0.6168 0.8454 1
H H84 1 0.5965 0.0779 0.6776 1
H H85 1 0.5966 0.2954 0.2239 1
H H86 1 0.6043 0.2192 0.5556 1
H H87 1 0.6057 0.2945 0.6192 1
H H88 1 0.6174 0.7689 0.5043 1
H H89 1 0.6200 0.9952 0.0603 1
H H90 1 0.6264 0.6265 0.9539 1
H H91 1 0.6334 0.9402 0.1523 1
H H92 1 0.6469 0.4200 0.7067 1
H H93 1 0.6498 0.3897 0.2755 1
H H94 1 0.6620 0.8436 0.5652 1
H H95 1 0.6705 0.5495 0.7327 1
H H96 1 0.6985 0.0513 0.1899 1
H H97 1 0.7004 0.3962 0.4553 1
H H98 1 0.7275 0.2542 0.0386 1
H H99 1 0.7385 0.7350 0.9560 1
H H100 1 0.7623 0.2654 0.4558 1
H H101 1 0.7724 0.7460 0.5386 1
H H102 1 0.7751 0.1562 0.3430 1
H H103 1 0.7997 0.6039 0.9552 1
H H104 1 0.8014 0.9487 0.6902 1
H H105 1 0.8293 0.4504 0.2328 1
H H106 1 0.8377 0.1564 0.0652 1
H H107 1 0.8505 0.6098 0.7753 1
H H108 1 0.8532 0.5802 0.2070 1
H H109 1 0.8609 0.1935 0.2932 1
H H110 1 0.8663 0.0598 0.6524 1
H H111 1 0.8738 0.3737 0.4536 1
H H112 1 0.8798 0.0048 0.5602 1
H H113 1 0.8826 0.2312 0.0043 1
H H114 1 0.8942 0.7055 0.1192 1
H H115 1 0.8957 0.7809 0.0555 1
H H116 1 0.9031 0.9216 0.1776 1
H H117 1 0.9033 0.7047 0.7240 1
H H118 1 0.9371 0.3819 0.3457 1
H H119 1 0.9582 0.7143 0.7959 1
H H120 1 0.9623 0.6524 0.0562 1
H H121 1 0.9666 0.9699 0.1120 1
H H122 1 0.9730 0.0240 0.4975 1
H H123 1 0.9738 0.9556 0.6736 1
H H124 1 0.9886 0.9041 0.5358 1
H H125 1 0.9897 0.4917 0.2114 1
C C126 1 0.0089 0.4453 0.3454 1
C C127 1 0.0707 0.1619 0.7379 1
C C128 1 0.0778 0.4668 0.9766 1
C C129 1 0.1030 0.0161 0.2696 1
C C130 1 0.1136 0.2030 0.4264 1
C C131 1 0.1139 0.5003 0.8158 1
C C132 1 0.1983 0.6960 0.4725 1
C C133 1 0.2204 0.8453 0.0308 1
C C134 1 0.2798 0.1546 0.5307 1
C C135 1 0.3018 0.3039 0.9725 1
C C136 1 0.3859 0.4998 0.3159 1
C C137 1 0.3864 0.7971 0.9264 1
C C138 1 0.3972 0.9832 0.7691 1
C C139 1 0.4222 0.5332 0.4766 1
C C140 1 0.4294 0.8383 0.2381 1
C C141 1 0.4906 0.5542 0.8451 1
C C142 1 0.5087 0.0545 0.6545 1
C C143 1 0.5706 0.3383 0.2619 1
C C144 1 0.5778 0.0332 0.0235 1
C C145 1 0.6029 0.4838 0.7303 1
C C146 1 0.6136 0.2970 0.5736 1
C C147 1 0.6141 0.9998 0.1841 1
C C148 1 0.6981 0.8039 0.5276 1
C C149 1 0.7205 0.6548 0.9693 1
C C150 1 0.7799 0.3454 0.4693 1
C C151 1 0.8018 0.1963 0.0276 1
C C152 1 0.8857 0.0001 0.6842 1
C C153 1 0.8865 0.7031 0.0736 1
C C154 1 0.8970 0.5161 0.2304 1
C C155 1 0.9222 0.9669 0.5234 1
C C156 1 0.9294 0.6618 0.7619 1
C C157 1 0.9911 0.9453 0.1546 1
S S158 1 0.0196 0.7131 0.6106 1
S S159 1 0.0343 0.4501 0.6860 1
S S160 1 0.0591 0.7590 0.9158 1
S S161 1 0.0639 0.6937 0.3056 1
S S162 1 0.1102 0.3342 0.0901 1
S S163 1 0.1507 0.4635 0.5401 1
S S164 1 0.2122 0.0148 0.9257 1
S S165 1 0.2415 0.3364 0.2329 1
S S166 1 0.2431 0.9140 0.6501 1
S S167 1 0.2544 0.0873 0.1499 1
S S168 1 0.2588 0.6640 0.7327 1
S S169 1 0.2873 0.9850 0.4256 1
S S170 1 0.3495 0.5364 0.0400 1
S S171 1 0.3902 0.6667 0.5901 1
S S172 1 0.4350 0.3064 0.8060 1
S S173 1 0.4422 0.2397 0.4155 1
S S174 1 0.4652 0.5500 0.1859 1
S S175 1 0.4804 0.2868 0.1103 1
S S176 1 0.5194 0.7869 0.3895 1
S S177 1 0.5347 0.0501 0.3141 1
S S178 1 0.5576 0.7400 0.0840 1
S S179 1 0.5589 0.8037 0.6922 1
S S180 1 0.6105 0.1659 0.9102 1
S S181 1 0.6507 0.0364 0.4598 1
S S182 1 0.7125 0.4850 0.0742 1
S S183 1 0.7421 0.1639 0.7672 1
S S184 1 0.7456 0.5874 0.3500 1
S S185 1 0.7536 0.4127 0.8501 1
S S186 1 0.7585 0.8363 0.2671 1
S S187 1 0.7874 0.5150 0.5744 1
S S188 1 0.8498 0.9639 0.9603 1
S S189 1 0.8898 0.8342 0.4100 1
S S190 1 0.9363 0.1938 0.1942 1
S S191 1 0.9422 0.2603 0.5843 1
S S192 1 0.9663 0.9501 0.8138 1
S S193 1 0.9805 0.2132 0.8898 1
O O194 1 0.1585 0.7075 0.1672 1
O O195 1 0.3416 0.2929 0.6671 1
O O196 1 0.8414 0.2076 0.3327 1
] | 2.598 | 0.08 | 0.5145 | 0.0783 |
MP | NaYTi2(SiO5)2 | data_[Na2Y2Ti4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.6462]
_cell_length_b [8.7318]
_cell_length_c [7.1051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaYTi2(SiO5)2]
_chemical_formula_sum '[Na2 Y2 Ti4 Si4 O20]'
_cell_volume [376.7693]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.1699 0.5000 1
Y Y1 2 0.0000 0.8296 0.0000 1
Ti Ti2 4 0.0110 0.4981 0.2556 1
Si Si3 2 0.0000 0.1797 0.0000 1
Si Si4 2 0.0000 0.8196 0.5000 1
O O5 4 0.0887 0.7170 0.3527 1
O O6 4 0.1155 0.2915 0.8835 1
O O7 4 0.1803 0.0576 0.1564 1
O O8 4 0.1896 0.9310 0.6641 1
O O9 2 0.0000 0.4344 0.5000 1
O O10 2 0.0000 0.5761 0.0000 1
] | 2.97 | 0.015 | 0.5458 | 0.021 |
MP | Li2CrP2O7 | data_[Li16Cr8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.4167]
_cell_length_b [9.8695]
_cell_length_c [9.9145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2497]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2CrP2O7]
_chemical_formula_sum '[Li16 Cr8 P16 O56]'
_cell_volume [1091.7001]
_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 0.0263 0.6077 0.0850 1
Li Li1 4 0.0414 0.5880 0.6588 1
Li Li2 4 0.4458 0.2200 0.1100 1
Li Li3 4 0.4533 0.0761 0.8296 1
Cr Cr4 4 0.1725 0.2156 0.2315 1
Cr Cr5 4 0.3276 0.5746 0.7994 1
P P6 4 0.1047 0.7018 0.3811 1
P P7 4 0.2380 0.0494 0.9712 1
P P8 4 0.2451 0.0620 0.5592 1
P P9 4 0.4239 0.6553 0.1251 1
O O10 4 0.0014 0.6279 0.2774 1
O O11 4 0.0715 0.7201 0.5197 1
O O12 4 0.1130 0.0603 0.5596 1
O O13 4 0.1454 0.1413 0.8788 1
O O14 4 0.1472 0.6723 0.8175 1
O O15 4 0.2111 0.0412 0.1195 1
O O16 4 0.2206 0.6003 0.4056 1
O O17 4 0.2759 0.0791 0.4168 1
O O18 4 0.2939 0.5858 0.1177 1
O O19 4 0.3117 0.1695 0.6634 1
O O20 4 0.3683 0.0843 0.9755 1
O O21 4 0.4153 0.7029 0.6867 1
O O22 4 0.4459 0.6629 0.9789 1
O O23 4 0.4864 0.0709 0.2710 1
] | 2.391 | 0.031 | 0.4953 | 0.0374 |
MP | Sr3CaAl8H24(C2O11)4 | data_[Sr3Ca1Al8H24C8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
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 [Pm]
_cell_length_a [9.1461]
_cell_length_b [5.6732]
_cell_length_c [16.1580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sr3CaAl8H24(C2O11)4]
_chemical_formula_sum '[Sr3 Ca1 Al8 H24 C8 O44]'
_cell_volume [838.4009]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0233 0.0000 0.0851 1
Sr Sr1 1 0.4762 0.0000 0.5859 1
Sr Sr2 1 0.5240 0.5000 0.4142 1
Ca Ca3 1 0.9803 0.5000 0.9118 1
Al Al4 2 0.1715 0.2520 0.7045 1
Al Al5 2 0.3278 0.2519 0.2038 1
Al Al6 2 0.6738 0.2482 0.7968 1
Al Al7 2 0.8282 0.2483 0.2955 1
H H8 2 0.1590 0.1379 0.4701 1
H H9 2 0.3408 0.1375 0.9701 1
H H10 2 0.6592 0.3623 0.0299 1
H H11 2 0.8410 0.3620 0.5299 1
H H12 1 0.0159 0.0000 0.3675 1
H H13 1 0.0339 0.0000 0.6062 1
H H14 1 0.1128 0.0000 0.2558 1
H H15 1 0.1315 0.5000 0.2801 1
H H16 1 0.3687 0.5000 0.7804 1
H H17 1 0.3874 0.0000 0.7562 1
H H18 1 0.4663 0.0000 0.1059 1
H H19 1 0.4842 0.0000 0.8676 1
H H20 1 0.5159 0.5000 0.1324 1
H H21 1 0.5343 0.5000 0.8941 1
H H22 1 0.6126 0.5000 0.2439 1
H H23 1 0.6314 0.0000 0.2196 1
H H24 1 0.8687 0.0000 0.7198 1
H H25 1 0.8882 0.5000 0.7452 1
H H26 1 0.9662 0.5000 0.3940 1
H H27 1 0.9840 0.5000 0.6323 1
C C28 1 0.0791 0.0000 0.8552 1
C C29 1 0.2479 0.5000 0.5511 1
C C30 1 0.2485 0.5000 0.0503 1
C C31 1 0.4184 0.0000 0.3538 1
C C32 1 0.5822 0.5000 0.6465 1
C C33 1 0.7501 0.0000 0.9494 1
C C34 1 0.7521 0.0000 0.4490 1
C C35 1 0.9181 0.5000 0.1442 1
O O36 2 0.0954 0.2007 0.8168 1
O O37 2 0.2399 0.2990 0.5911 1
O O38 2 0.2601 0.2993 0.0901 1
O O39 2 0.4018 0.1996 0.3153 1
O O40 2 0.5993 0.3007 0.6851 1
O O41 2 0.7436 0.2014 0.9092 1
O O42 2 0.7602 0.2010 0.4090 1
O O43 2 0.9021 0.3008 0.1833 1
O O44 1 0.0340 0.5000 0.6878 1
O O45 1 0.0445 0.0000 0.9318 1
O O46 1 0.0477 0.0000 0.6662 1
O O47 1 0.0970 0.0000 0.4591 1
O O48 1 0.1947 0.0000 0.2141 1
O O49 1 0.2143 0.5000 0.2413 1
O O50 1 0.2255 0.5000 0.9722 1
O O51 1 0.2644 0.5000 0.4728 1
O O52 1 0.2855 0.5000 0.7419 1
O O53 1 0.3045 0.0000 0.7151 1
O O54 1 0.4029 0.0000 0.9590 1
O O55 1 0.4520 0.0000 0.1658 1
O O56 1 0.4538 0.0000 0.4307 1
O O57 1 0.4658 0.5000 0.1877 1
O O58 1 0.5351 0.0000 0.8126 1
O O59 1 0.5461 0.5000 0.5697 1
O O60 1 0.5485 0.5000 0.8342 1
O O61 1 0.5970 0.5000 0.0408 1
O O62 1 0.6948 0.5000 0.2855 1
O O63 1 0.7144 0.0000 0.2583 1
O O64 1 0.7355 0.0000 0.5273 1
O O65 1 0.7637 0.0000 0.0277 1
O O66 1 0.7857 0.0000 0.7582 1
O O67 1 0.8094 0.5000 0.7886 1
O O68 1 0.9029 0.5000 0.5410 1
O O69 1 0.9524 0.5000 0.0669 1
O O70 1 0.9524 0.5000 0.3340 1
O O71 1 0.9659 0.0000 0.3120 1
] | 5.044 | 0.002 | 0.6753 | 0.0042 |
MP | In4SnSe4 | data_[In32Sn8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.0128]
_cell_length_b [13.0128]
_cell_length_c [13.0128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [In4SnSe4]
_chemical_formula_sum '[In32 Sn8 Se32]'
_cell_volume [2203.4945]
_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
[
In In0 24 0.0319 0.0682 0.2732 1
In In1 8 0.2263 0.7263 0.7737 1
Sn Sn2 8 0.0989 0.5989 0.9011 1
Se Se3 24 0.0717 0.2366 0.8261 1
Se Se4 8 0.0740 0.0740 0.0740 1
] | 0.804 | 0.002 | 0.2768 | 0.0042 |
MP | Nd(HoS2)3 | data_[Nd2Ho6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ho 1.2300 1.7500 1.0410
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0715]
_cell_length_b [3.9750]
_cell_length_c [11.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(HoS2)3]
_chemical_formula_sum '[Nd2 Ho6 S12]'
_cell_volume [470.4062]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.4523 0.2500 0.8065 1
Ho Ho1 2 0.0624 0.2500 0.6675 1
Ho Ho2 2 0.1806 0.7500 0.0019 1
Ho Ho3 2 0.3389 0.2500 0.4144 1
S S4 2 0.0225 0.2500 0.8879 1
S S5 2 0.1034 0.2500 0.4383 1
S S6 2 0.2377 0.7500 0.7730 1
S S7 2 0.3060 0.7500 0.2516 1
S S8 2 0.3828 0.2500 0.0367 1
S S9 2 0.4189 0.7500 0.5953 1
] | 1.028 | 0.0 | 0.3199 | 0.0 |
MP | Nd3CuGeS7 | data_[Nd6Cu2Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2028]
_cell_length_b [10.2028]
_cell_length_c [5.8696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Nd3CuGeS7]
_chemical_formula_sum '[Nd6 Cu2 Ge2 S14]'
_cell_volume [529.1534]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 6 0.1278 0.3563 0.7503 1
Cu Cu1 2 0.0000 0.0000 0.2188 1
Ge Ge2 2 0.3333 0.6667 0.3323 1
S S3 6 0.0911 0.2527 0.2314 1
S S4 6 0.1038 0.5832 0.4871 1
S S5 2 0.3333 0.6667 0.9570 1
] | 1.676 | 0.0 | 0.4169 | 0.0 |
MP | SrGdCuS3 | data_[Sr4Gd4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Gd 1.2000 1.8000 1.0750
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3622]
_cell_length_b [3.9604]
_cell_length_c [12.9714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrGdCuS3]
_chemical_formula_sum '[Sr4 Gd4 Cu4 S12]'
_cell_volume [532.3331]
_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 0.2236 0.7500 0.5015 1
Gd Gd1 4 0.0139 0.2500 0.7599 1
Cu Cu2 4 0.2365 0.2500 0.2785 1
S S3 4 0.0532 0.2500 0.3817 1
S S4 4 0.0914 0.7500 0.8926 1
S S5 4 0.2408 0.7500 0.1740 1
] | 1.172 | 0.0 | 0.3445 | 0.0 |
MP | Ca2Si5N8 | data_[Ca8Si20N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.4329]
_cell_length_b [5.6376]
_cell_length_c [9.7531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ca2Si5N8]
_chemical_formula_sum '[Ca8 Si20 N32]'
_cell_volume [736.1151]
_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 0.0010 0.2359 0.0025 1
Ca Ca1 4 0.1091 0.2471 0.6966 1
Si Si2 4 0.0577 0.1947 0.3531 1
Si Si3 4 0.2542 0.0033 0.0631 1
Si Si4 4 0.2556 0.2904 0.3181 1
Si Si5 4 0.3556 0.4978 0.1264 1
Si Si6 4 0.3625 0.2080 0.8681 1
N N7 4 0.1287 0.0108 0.4968 1
N N8 4 0.1310 0.3448 0.2728 1
N N9 4 0.2953 0.2581 0.1697 1
N N10 4 0.2955 0.0169 0.4160 1
N N11 4 0.3033 0.2476 0.6760 1
N N12 4 0.3339 0.4862 0.9353 1
N N13 4 0.4812 0.4967 0.7175 1
N N14 4 0.4868 0.1384 0.9298 1
] | 3.345 | 0.0 | 0.5743 | 0.0 |
MP | Hg2Sb7H2Xe3F59 | data_[Hg4Sb14H4Xe6F118]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.3216]
_cell_length_b [13.2339]
_cell_length_c [19.2289]
_cell_angle_alpha [92.9533]
_cell_angle_beta [98.5098]
_cell_angle_gamma [103.0256]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2Sb7H2Xe3F59]
_chemical_formula_sum '[Hg4 Sb14 H4 Xe6 F118]'
_cell_volume [2520.9753]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 2 0.4906 0.3403 0.1066 1
Hg Hg1 2 0.4946 0.0988 0.3648 1
Sb Sb2 2 0.0684 0.3214 0.0543 1
Sb Sb3 2 0.0695 0.0145 0.3661 1
Sb Sb4 2 0.1783 0.6871 0.7172 1
Sb Sb5 2 0.3436 0.3696 0.3068 1
Sb Sb6 2 0.3476 0.0255 0.1474 1
Sb Sb7 2 0.4106 0.8003 0.4549 1
Sb Sb8 2 0.4217 0.3829 0.8784 1
H H9 2 0.2618 0.9937 0.6464 1
H H10 2 0.2621 0.6970 0.9544 1
Xe Xe11 2 0.1147 0.5979 0.2093 1
Xe Xe12 2 0.1153 0.9794 0.8573 1
Xe Xe13 2 0.1450 0.3162 0.4990 1
F F14 2 0.0106 0.8756 0.3251 1
F F15 2 0.0140 0.2253 0.1224 1
F F16 2 0.0194 0.2130 0.9805 1
F F17 2 0.0260 0.0649 0.2749 1
F F18 2 0.0278 0.0935 0.8342 1
F F19 2 0.0316 0.9720 0.9426 1
F F20 2 0.0382 0.6056 0.7605 1
F F21 2 0.0466 0.6995 0.6384 1
F F22 2 0.0479 0.7453 0.5020 1
F F23 2 0.0618 0.5976 0.3038 1
F F24 2 0.0685 0.7328 0.2137 1
F F25 2 0.0752 0.4453 0.8365 1
F F26 2 0.1041 0.4516 0.4794 1
F F27 2 0.1107 0.9842 0.6166 1
F F28 2 0.1121 0.6542 0.9595 1
F F29 2 0.1181 0.9735 0.4571 1
F F30 2 0.1191 0.4310 0.1320 1
F F31 2 0.1253 0.1603 0.4047 1
F F32 2 0.1253 0.4233 0.9929 1
F F33 2 0.1325 0.3655 0.5948 1
F F34 2 0.1529 0.8116 0.7635 1
F F35 2 0.1617 0.6405 0.1177 1
F F36 2 0.1840 0.1967 0.5483 1
F F37 2 0.1857 0.2752 0.2605 1
F F38 2 0.1986 0.0812 0.1657 1
F F39 2 0.2074 0.5657 0.6716 1
F F40 2 0.2366 0.0276 0.7898 1
F F41 2 0.2416 0.7784 0.3953 1
F F42 2 0.2421 0.9011 0.9008 1
F F43 2 0.2444 0.0928 0.9171 1
F F44 2 0.2469 0.2951 0.8710 1
F F45 2 0.2474 0.2962 0.0759 1
F F46 2 0.2502 0.0267 0.3455 1
F F47 2 0.2593 0.3762 0.3910 1
F F48 2 0.2618 0.9791 0.0535 1
F F49 2 0.2712 0.4853 0.2733 1
F F50 2 0.2765 0.8992 0.1854 1
F F51 2 0.2935 0.6843 0.2515 1
F F52 2 0.3110 0.6800 0.7979 1
F F53 2 0.3175 0.7732 0.6744 1
F F54 2 0.3350 0.8539 0.5336 1
F F55 2 0.3358 0.3865 0.5307 1
F F56 2 0.3454 0.5063 0.8915 1
F F57 2 0.3555 0.0044 0.6680 1
F F58 2 0.3564 0.7295 0.9542 1
F F59 2 0.3683 0.6654 0.4870 1
F F60 2 0.3999 0.3980 0.7801 1
F F61 2 0.4105 0.5094 0.1087 1
F F62 2 0.4130 0.2547 0.3422 1
F F63 2 0.4240 0.1632 0.4750 1
F F64 2 0.4261 0.3606 0.2233 1
F F65 2 0.4262 0.1629 0.1167 1
F F66 2 0.4398 0.0855 0.2425 1
F F67 2 0.4441 0.3792 0.9803 1
F F68 2 0.4554 0.9427 0.4291 1
F F69 2 0.4859 0.7245 0.1287 1
F F70 2 0.4929 0.0143 0.8671 1
F F71 2 0.4949 0.2412 0.6144 1
F F72 2 0.4999 0.5357 0.6459 1
] | 1.728 | 0.0 | 0.4234 | 0.0 |
MP | RbY(SeO3)2 | data_[Rb4Y4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0278]
_cell_length_b [5.8617]
_cell_length_c [8.9503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbY(SeO3)2]
_chemical_formula_sum '[Rb4 Y4 Se8 O24]'
_cell_volume [735.9555]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1268 0.2500 0.5082 1
Y Y1 4 0.1009 0.7500 0.1892 1
Se Se2 4 0.0619 0.7500 0.7851 1
Se Se3 4 0.2025 0.2500 0.9824 1
O O4 8 0.0001 0.0200 0.2878 1
O O5 8 0.2047 0.0205 0.1029 1
O O6 4 0.0260 0.7500 0.9678 1
O O7 4 0.1813 0.7500 0.4152 1
] | 4.288 | 0.0 | 0.6349 | 0.0 |
MP | K4Ta3NbO12 | data_[K12Ta9Nb3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7041]
_cell_length_b [5.7041]
_cell_length_c [27.9448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K4Ta3NbO12]
_chemical_formula_sum '[K12 Ta9 Nb3 O36]'
_cell_volume [787.4262]
_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 6 0.0000 0.0000 0.1250 1
K K1 6 0.0000 0.0000 0.3750 1
Ta Ta2 6 0.0000 0.0000 0.2502 1
Ta Ta3 3 0.0000 0.0000 0.0000 1
Nb Nb4 3 -0.0000 -0.0000 0.5000 1
O O5 18 0.0002 0.5001 0.6250 1
O O6 18 0.0015 0.5007 0.8752 1
] | 1.936 | 0.004 | 0.448 | 0.0073 |
MP | K24Zr18Se91 | data_[K24Zr18Se91]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [17.8623]
_cell_length_b [18.3501]
_cell_length_c [18.9499]
_cell_angle_alpha [68.2590]
_cell_angle_beta [62.1965]
_cell_angle_gamma [78.1708]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K24Zr18Se91]
_chemical_formula_sum '[K24 Zr18 Se91]'
_cell_volume [5099.4852]
_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 0.0420 0.3455 0.7143 1
K K1 1 0.0643 0.5113 0.2563 1
K K2 1 0.0704 0.1209 0.4221 1
K K3 1 0.0827 0.6272 0.9531 1
K K4 1 0.0998 0.6670 0.6575 1
K K5 1 0.2130 0.8115 0.9289 1
K K6 1 0.2336 0.9630 0.6117 1
K K7 1 0.2780 0.2339 0.4363 1
K K8 1 0.2905 0.5346 0.4126 1
K K9 1 0.3189 0.8238 0.2214 1
K K10 1 0.3320 0.5181 0.0353 1
K K11 1 0.4367 0.7185 0.0245 1
K K12 1 0.4627 0.8573 0.4200 1
K K13 1 0.4769 0.2434 0.5684 1
K K14 1 0.6276 0.7207 0.7606 1
K K15 1 0.6570 0.0660 0.4574 1
K K16 1 0.6608 0.0183 0.8324 1
K K17 1 0.7417 0.2202 0.0928 1
K K18 1 0.7433 0.4649 0.5594 1
K K19 1 0.7634 0.7787 0.4863 1
K K20 1 0.8156 0.3002 0.4139 1
K K21 1 0.9471 0.0845 0.8198 1
K K22 1 0.9673 0.0085 0.2605 1
K K23 1 0.9726 0.3234 0.0644 1
Zr Zr24 1 0.1226 0.7186 0.2166 1
Zr Zr25 1 0.1500 0.3018 0.2089 1
Zr Zr26 1 0.2470 0.4196 0.7528 1
Zr Zr27 1 0.2736 0.1393 0.8057 1
Zr Zr28 1 0.3315 0.0414 0.2712 1
Zr Zr29 1 0.4155 0.9678 0.8864 1
Zr Zr30 1 0.4421 0.1871 0.8291 1
Zr Zr31 1 0.5056 0.1141 0.3020 1
Zr Zr32 1 0.5106 0.9011 0.6562 1
Zr Zr33 1 0.5338 0.0818 0.1027 1
Zr Zr34 1 0.7739 0.3100 0.8092 1
Zr Zr35 1 0.7828 0.9356 0.1833 1
Zr Zr36 1 0.8042 0.5575 0.2196 1
Zr Zr37 1 0.8086 0.6322 0.9799 1
Zr Zr38 1 0.8252 0.9452 0.5690 1
Zr Zr39 1 0.8492 0.7972 0.8313 1
Zr Zr40 1 0.8541 0.7191 0.2470 1
Zr Zr41 1 0.8567 0.5021 0.8347 1
Se Se42 1 0.0088 0.1841 0.6000 1
Se Se43 1 0.0198 0.3167 0.3353 1
Se Se44 1 0.0696 0.3625 0.4526 1
Se Se45 1 0.1003 0.3782 0.8498 1
Se Se46 1 0.1023 0.8684 0.2054 1
Se Se47 1 0.1131 0.1639 0.2145 1
Se Se48 1 0.1223 0.2075 0.8500 1
Se Se49 1 0.1253 0.1342 0.6274 1
Se Se50 1 0.1353 0.0716 0.8484 1
Se Se51 1 0.1512 0.3449 0.0599 1
Se Se52 1 0.1571 0.9206 0.0565 1
Se Se53 1 0.1608 0.7656 0.7414 1
Se Se54 1 0.1644 0.5497 0.7979 1
Se Se55 1 0.1932 0.6617 0.0958 1
Se Se56 1 0.1973 0.6661 0.3087 1
Se Se57 1 0.1984 0.4105 0.3533 1
Se Se58 1 0.2070 0.9670 0.2857 1
Se Se59 1 0.2138 0.9569 0.4117 1
Se Se60 1 0.2304 0.4614 0.9591 1
Se Se61 1 0.2540 0.1752 0.1976 1
Se Se62 1 0.2568 0.3729 0.2161 1
Se Se63 1 0.2600 0.6593 0.7478 1
Se Se64 1 0.2623 0.4005 0.6099 1
Se Se65 1 0.2802 0.5308 0.5961 1
Se Se66 1 0.2853 0.6495 0.8628 1
Se Se67 1 0.2928 0.0621 0.7035 1
Se Se68 1 0.3033 0.8862 0.0346 1
Se Se69 1 0.3091 0.0899 0.9355 1
Se Se70 1 0.3288 0.4124 0.8463 1
Se Se71 1 0.3442 0.2730 0.7465 1
Se Se72 1 0.3502 0.0659 0.3976 1
Se Se73 1 0.3709 0.5663 0.1977 1
Se Se74 1 0.4095 0.8716 0.8151 1
Se Se75 1 0.4166 0.0350 0.0872 1
Se Se76 1 0.4328 0.0255 0.5915 1
Se Se77 1 0.4401 0.1766 0.1829 1
Se Se78 1 0.4401 0.6179 0.4266 1
Se Se79 1 0.4514 0.7359 0.3239 1
Se Se80 1 0.4639 0.9464 0.2325 1
Se Se81 1 0.4700 0.7583 0.6928 1
Se Se82 1 0.4718 0.1542 0.9687 1
Se Se83 1 0.4867 0.1913 0.4086 1
Se Se84 1 0.4873 0.5808 0.2185 1
Se Se85 1 0.4933 0.3246 0.7957 1
Se Se86 1 0.4980 0.5037 0.0788 1
Se Se87 1 0.5030 0.0845 0.7477 1
Se Se88 1 0.5042 0.8986 0.9610 1
Se Se89 1 0.5096 0.7129 0.1819 1
Se Se90 1 0.5523 0.2673 0.2634 1
Se Se91 1 0.5603 0.4010 0.9042 1
Se Se92 1 0.5612 0.9967 0.3966 1
Se Se93 1 0.5613 0.8210 0.5470 1
Se Se94 1 0.5680 0.5241 0.9302 1
Se Se95 1 0.6086 0.2597 0.7056 1
Se Se96 1 0.6259 0.3281 0.5649 1
Se Se97 1 0.6366 0.0521 0.1821 1
Se Se98 1 0.6633 0.4083 0.7673 1
Se Se99 1 0.6662 0.9141 0.6361 1
Se Se100 1 0.6920 0.1298 0.9956 1
Se Se101 1 0.6949 0.7656 0.9601 1
Se Se102 1 0.6993 0.8285 0.8214 1
Se Se103 1 0.7038 0.3352 0.2499 1
Se Se104 1 0.7046 0.9271 0.3460 1
Se Se105 1 0.7081 0.7993 0.2245 1
Se Se106 1 0.7154 0.6194 0.1372 1
Se Se107 1 0.7265 0.5143 0.9911 1
Se Se108 1 0.7342 0.5576 0.7854 1
Se Se109 1 0.7461 0.1642 0.8410 1
Se Se110 1 0.7541 0.5966 0.3532 1
Se Se111 1 0.7639 0.2173 0.3076 1
Se Se112 1 0.7824 0.6061 0.6293 1
Se Se113 1 0.8270 0.4131 0.2274 1
Se Se114 1 0.8414 0.3461 0.8874 1
Se Se115 1 0.8422 0.8221 0.1052 1
Se Se116 1 0.8476 0.0518 0.0358 1
Se Se117 1 0.8519 0.0651 0.4499 1
Se Se118 1 0.8564 0.8418 0.2883 1
Se Se119 1 0.8607 0.1670 0.1986 1
Se Se120 1 0.8704 0.4854 0.9802 1
Se Se121 1 0.8725 0.6680 0.8040 1
Se Se122 1 0.8761 0.3360 0.6609 1
Se Se123 1 0.9030 0.0045 0.6228 1
Se Se124 1 0.9109 0.7383 0.9419 1
Se Se125 1 0.9202 0.9357 0.7507 1
Se Se126 1 0.9236 0.6402 0.5448 1
Se Se127 1 0.9266 0.8670 0.4670 1
Se Se128 1 0.9421 0.9814 0.0981 1
Se Se129 1 0.9427 0.7493 0.5720 1
Se Se130 1 0.9428 0.6248 0.1447 1
Se Se131 1 0.9705 0.6694 0.3084 1
Se Se132 1 0.9879 0.5262 0.7040 1
] | 0.014 | 0.212 | 0.0138 | 0.1628 |
MP | Ba(AlTe2)2 | data_[Ba2Al4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nbm]
_cell_length_a [8.6991]
_cell_length_b [8.6991]
_cell_length_c [6.7554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [125]
_chemical_formula_structural [Ba(AlTe2)2]
_chemical_formula_sum '[Ba2 Al4 Te8]'
_cell_volume [511.2047]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.0000 0.5000 0.0000 1
Al Al2 2 0.0000 0.5000 0.5000 1
Te Te3 8 0.1668 0.3332 0.7498 1
] | 1.544 | 0.0 | 0.3996 | 0.0 |
MP | KBaFeO3 | data_[K8Ba8Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.9367]
_cell_length_b [11.7263]
_cell_length_c [12.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [KBaFeO3]
_chemical_formula_sum '[K8 Ba8 Fe8 O24]'
_cell_volume [903.1471]
_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 0.0000 0.0464 0.1406 1
Ba Ba1 8 0.0000 0.1434 0.5816 1
Fe Fe2 8 0.0000 0.2305 0.3365 1
O O3 8 0.0000 0.0763 0.3765 1
O O4 8 0.0000 0.1712 0.9516 1
O O5 8 0.2500 0.2276 0.7500 1
] | 0.512 | 0.0 | 0.2083 | 0.0 |
MP | Li7TaO6 | data_[Li21Ta3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6023]
_cell_length_b [5.6023]
_cell_length_c [14.7489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li7TaO6]
_chemical_formula_sum '[Li21 Ta3 O18]'
_cell_volume [400.8878]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0065 0.3893 0.1153 1
Li Li1 9 0.0165 0.7294 0.2184 1
Li Li2 3 0.0000 0.0000 0.6546 1
Ta Ta3 3 0.0000 0.0000 0.0013 1
O O4 9 0.0495 0.6761 0.7484 1
O O5 9 0.0563 0.3551 0.5864 1
] | 4.373 | 0.033 | 0.6398 | 0.0392 |
MP | Ba6Mn2Zn(ClF2)6 | data_[Ba6Mn2Zn1Cl6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.2434]
_cell_length_b [10.2434]
_cell_length_c [5.9308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Ba6Mn2Zn(ClF2)6]
_chemical_formula_sum '[Ba6 Mn2 Zn1 Cl6 F12]'
_cell_volume [538.9313]
_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 6 0.0917 0.6890 0.2501 1
Mn Mn1 2 0.3333 0.6667 0.7508 1
Zn Zn2 1 0.0000 0.0000 0.0000 1
Cl Cl3 6 0.0491 0.8268 0.7650 1
F F4 6 0.1606 0.5182 0.5135 1
F F5 6 0.1607 0.5195 0.9867 1
] | 2.888 | 0.0 | 0.5392 | 0.0 |
MP | LiMn2F5 | data_[Li8Mn16F40]
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 [P2_1/c]
_cell_length_a [5.5206]
_cell_length_b [10.9300]
_cell_length_c [14.2984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiMn2F5]
_chemical_formula_sum '[Li8 Mn16 F40]'
_cell_volume [807.8734]
_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 0.0408 0.5659 0.7686 1
Li Li1 4 0.2787 0.0843 0.9700 1
Mn Mn2 4 0.0897 0.1977 0.3375 1
Mn Mn3 4 0.1654 0.7194 0.4551 1
Mn Mn4 4 0.3607 0.0374 0.5876 1
Mn Mn5 4 0.4278 0.5226 0.6745 1
F F6 4 0.0264 0.7280 0.8062 1
F F7 4 0.0437 0.6264 0.6380 1
F F8 4 0.0951 0.1616 0.4876 1
F F9 4 0.1495 0.0963 0.0754 1
F F10 4 0.1860 0.5452 0.1946 1
F F11 4 0.3041 0.0590 0.3003 1
F F12 4 0.3466 0.5979 0.9764 1
F F13 4 0.3612 0.5628 0.4124 1
F F14 4 0.4782 0.1507 0.7101 1
F F15 4 0.4816 0.1858 0.9112 1
] | 3.238 | 0.09 | 0.5664 | 0.0857 |
MP | ZnP3C6(NO6)2 | data_[Zn4P12C24N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [9.9687]
_cell_length_b [10.8041]
_cell_length_c [15.5746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [ZnP3C6(NO6)2]
_chemical_formula_sum '[Zn4 P12 C24 N8 O48]'
_cell_volume [1677.4297]
_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
[
Zn Zn0 4 0.1036 0.2626 0.9094 1
P P1 4 0.0662 0.0046 0.5439 1
P P2 4 0.1572 0.6088 0.5085 1
P P3 4 0.2467 0.7117 0.2291 1
C C4 4 0.1371 0.2422 0.3760 1
C C5 4 0.1534 0.8858 0.8121 1
C C6 4 0.1667 0.6907 0.7702 1
C C7 4 0.2079 0.2866 0.2385 1
C C8 4 0.2192 0.0929 0.2831 1
C C9 4 0.2404 0.7433 0.9068 1
N N10 4 0.1354 0.2005 0.2904 1
N N11 4 0.1392 0.7631 0.8454 1
O O12 4 0.0130 0.9959 0.4508 1
O O13 4 0.0162 0.4251 0.8933 1
O O14 4 0.0382 0.6462 0.5641 1
O O15 4 0.0720 0.1396 0.5744 1
O O16 4 0.1126 0.5379 0.4268 1
O O17 4 0.1228 0.6476 0.2690 1
O O18 4 0.1600 0.3899 0.6918 1
O O19 4 0.1709 0.2147 0.7956 1
O O20 4 0.1868 0.7969 0.1600 1
O O21 4 0.2142 0.9615 0.5376 1
O O22 4 0.2420 0.5044 0.5518 1
O O23 4 0.2462 0.7216 0.4877 1
] | 0.079 | 1.406 | 0.0537 | 0.5487 |
MP | Li3SiBiO5 | data_[Li12Si4Bi4O20]
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 [Pna2_1]
_cell_length_a [5.5199]
_cell_length_b [16.5956]
_cell_length_c [5.2862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3SiBiO5]
_chemical_formula_sum '[Li12 Si4 Bi4 O20]'
_cell_volume [484.2518]
_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 0.1626 0.9219 0.9975 1
Li Li1 4 0.1747 0.4843 0.0154 1
Li Li2 4 0.2022 0.3065 0.9823 1
Si Si3 4 0.1676 0.0940 0.0054 1
Bi Bi4 4 0.1814 0.6828 0.0346 1
O O5 4 0.0993 0.8921 0.6306 1
O O6 4 0.1451 0.0697 0.6991 1
O O7 4 0.1642 0.5275 0.6515 1
O O8 4 0.1839 0.6844 0.4752 1
O O9 4 0.2048 0.3112 0.6034 1
] | 3.241 | 0.057 | 0.5667 | 0.0602 |
MP | Ge5F12 | data_[Ge10F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6800]
_cell_length_b [7.8338]
_cell_length_c [8.2500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ge5F12]
_chemical_formula_sum '[Ge10 F24]'
_cell_volume [560.1857]
_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
[
Ge Ge0 4 0.1104 0.6253 0.3091 1
Ge Ge1 4 0.2924 0.0537 0.3675 1
Ge Ge2 2 0.5000 0.0000 0.0000 1
F F3 4 0.1229 0.1994 0.3309 1
F F4 4 0.1518 0.6301 0.7628 1
F F5 4 0.1750 0.5617 0.1085 1
F F6 4 0.3420 0.0961 0.1175 1
F F7 4 0.3582 0.6478 0.4005 1
F F8 4 0.4594 0.1531 0.8426 1
] | 4.359 | 0.0 | 0.639 | 0.0 |
MP | Eu2Al42O65 | data_[Eu2Al42O65]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6899]
_cell_length_b [11.4410]
_cell_length_c [19.8026]
_cell_angle_alpha [80.8608]
_cell_angle_beta [89.6216]
_cell_angle_gamma [75.8740]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu2Al42O65]
_chemical_formula_sum '[Eu2 Al42 O65]'
_cell_volume [1233.5617]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 1 0.4932 0.4994 0.5038 1
Eu Eu1 1 0.9991 0.5205 0.2411 1
Al Al2 1 0.0255 0.9500 0.8373 1
Al Al3 1 0.0308 0.9358 0.3387 1
Al Al4 1 0.1069 0.7844 0.1006 1
Al Al5 1 0.1129 0.7819 0.6036 1
Al Al6 1 0.1292 0.2296 0.7713 1
Al Al7 1 0.1330 0.2284 0.5271 1
Al Al8 1 0.1391 0.2092 0.2718 1
Al Al9 1 0.1404 0.2195 0.0222 1
Al Al10 1 0.1796 0.6401 0.8640 1
Al Al11 1 0.3213 0.3578 0.8873 1
Al Al12 1 0.3395 0.3144 0.3862 1
Al Al13 1 0.3524 0.7688 0.2284 1
Al Al14 1 0.3568 0.7823 0.7293 1
Al Al15 1 0.3580 0.7831 0.4739 1
Al Al16 1 0.3588 0.7794 0.9750 1
Al Al17 1 0.3761 0.2515 0.6460 1
Al Al18 1 0.3888 0.2198 0.1463 1
Al Al19 1 0.4742 0.0529 0.9110 1
Al Al20 1 0.4772 0.0435 0.4148 1
Al Al21 1 0.4975 0.0066 0.7485 1
Al Al22 1 0.4995 0.9933 0.2514 1
Al Al23 1 0.5249 0.9478 0.0875 1
Al Al24 1 0.5258 0.9523 0.5872 1
Al Al25 1 0.6111 0.7779 0.8521 1
Al Al26 1 0.6231 0.7472 0.3567 1
Al Al27 1 0.6376 0.2202 0.0223 1
Al Al28 1 0.6412 0.2292 0.7722 1
Al Al29 1 0.6433 0.2153 0.5277 1
Al Al30 1 0.6439 0.2165 0.2708 1
Al Al31 1 0.6680 0.6523 0.1092 1
Al Al32 1 0.6729 0.6690 0.6189 1
Al Al33 1 0.8229 0.3522 0.1351 1
Al Al34 1 0.8590 0.7915 0.2259 1
Al Al35 1 0.8609 0.7788 0.9750 1
Al Al36 1 0.8647 0.7827 0.7295 1
Al Al37 1 0.8689 0.7670 0.4750 1
Al Al38 1 0.8886 0.2176 0.3975 1
Al Al39 1 0.8890 0.2221 0.8967 1
Al Al40 1 0.9715 0.0537 0.1618 1
Al Al41 1 0.9723 0.0614 0.6632 1
Al Al42 1 0.9988 0.0006 0.9995 1
Al Al43 1 0.9995 0.9988 0.5005 1
O O44 1 0.0513 0.8968 0.9301 1
O O45 1 0.0560 0.8899 0.1763 1
O O46 1 0.0568 0.8969 0.4317 1
O O47 1 0.0592 0.8873 0.6754 1
O O48 1 0.0805 0.3121 0.3426 1
O O49 1 0.1009 0.3011 0.8507 1
O O50 1 0.1028 0.2924 0.0999 1
O O51 1 0.1077 0.3071 0.5954 1
O O52 1 0.1385 0.6865 0.2636 1
O O53 1 0.1430 0.7097 0.0248 1
O O54 1 0.1507 0.6993 0.7756 1
O O55 1 0.1562 0.7016 0.5275 1
O O56 1 0.1818 0.1113 0.4481 1
O O57 1 0.1882 0.1021 0.9534 1
O O58 1 0.2138 0.1000 0.2050 1
O O59 1 0.2152 0.1036 0.7017 1
O O60 1 0.2853 0.8990 0.0477 1
O O61 1 0.2894 0.8952 0.5480 1
O O62 1 0.3154 0.8970 0.7971 1
O O63 1 0.3203 0.8864 0.2995 1
O O64 1 0.3440 0.3169 0.4717 1
O O65 1 0.3473 0.2949 0.2256 1
O O66 1 0.3494 0.3017 0.9764 1
O O67 1 0.3538 0.2982 0.7273 1
O O68 1 0.3921 0.7070 0.1480 1
O O69 1 0.3941 0.6973 0.6538 1
O O70 1 0.4007 0.6985 0.9005 1
O O71 1 0.4251 0.6817 0.4122 1
O O72 1 0.4429 0.1138 0.0751 1
O O73 1 0.4434 0.1134 0.5636 1
O O74 1 0.4438 0.1047 0.3224 1
O O75 1 0.4513 0.1028 0.8194 1
O O76 1 0.5536 0.8953 0.6782 1
O O77 1 0.5550 0.8987 0.1810 1
O O78 1 0.5575 0.8831 0.4329 1
O O79 1 0.5579 0.8848 0.9246 1
O O80 1 0.5713 0.3181 0.5879 1
O O81 1 0.5984 0.2973 0.0993 1
O O82 1 0.5999 0.3006 0.8513 1
O O83 1 0.6076 0.3044 0.3449 1
O O84 1 0.6457 0.7093 0.7745 1
O O85 1 0.6458 0.7030 0.0215 1
O O86 1 0.6525 0.6972 0.2726 1
O O87 1 0.6576 0.6816 0.5306 1
O O88 1 0.6797 0.1066 0.6985 1
O O89 1 0.6807 0.1048 0.2042 1
O O90 1 0.7099 0.1014 0.9539 1
O O91 1 0.7110 0.1056 0.4494 1
O O92 1 0.7810 0.5020 0.1433 1
O O93 1 0.7882 0.8963 0.2965 1
O O94 1 0.7887 0.8983 0.7962 1
O O95 1 0.8149 0.8975 0.0485 1
O O96 1 0.8188 0.8913 0.5486 1
O O97 1 0.8456 0.2965 0.4727 1
O O98 1 0.8497 0.3019 0.7292 1
O O99 1 0.8556 0.2899 0.9752 1
O O100 1 0.8564 0.2951 0.2263 1
O O101 1 0.8925 0.7072 0.1498 1
O O102 1 0.8971 0.6948 0.4035 1
O O103 1 0.8990 0.6992 0.9001 1
O O104 1 0.9184 0.6969 0.6550 1
O O105 1 0.9435 0.1135 0.8277 1
O O106 1 0.9451 0.1110 0.3253 1
O O107 1 0.9453 0.1032 0.5678 1
O O108 1 0.9474 0.1014 0.0703 1
] | 0.248 | 0.139 | 0.1264 | 0.1192 |
MP | Ba6Y2Al4O15 | data_[Ba12Y4Al8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.9540]
_cell_length_b [5.9701]
_cell_length_c [18.5593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Ba6Y2Al4O15]
_chemical_formula_sum '[Ba12 Y4 Al8 O30]'
_cell_volume [880.9265]
_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 0.0306 0.2546 0.0895 1
Ba Ba1 4 0.4980 0.2418 0.0823 1
Ba Ba2 2 0.0000 0.2740 0.7500 1
Ba Ba3 2 0.5000 0.3294 0.7500 1
Y Y4 4 0.2482 0.2531 0.9103 1
Al Al5 4 0.2203 0.2288 0.2680 1
Al Al6 4 0.2477 0.2506 0.5559 1
O O7 4 0.0571 0.2398 0.6060 1
O O8 4 0.2361 0.4976 0.5007 1
O O9 4 0.2378 0.0124 0.4958 1
O O10 4 0.2466 0.4505 0.3330 1
O O11 4 0.2702 0.0288 0.8114 1
O O12 4 0.3075 0.3139 0.1870 1
O O13 4 0.4599 0.2463 0.5922 1
O O14 2 0.0000 0.2089 0.2500 1
] | 3.921 | 0.0 | 0.6129 | 0.0 |
MP | V3(P3O10)2 | data_[V12P24O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [10.2531]
_cell_length_b [13.4058]
_cell_length_c [12.3459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [V3(P3O10)2]
_chemical_formula_sum '[V12 P24 O80]'
_cell_volume [1696.9498]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.2382 0.7500 1
V V1 4 0.0000 0.2946 0.2500 1
V V2 4 0.1396 0.0000 0.0000 1
P P3 8 0.0535 0.2032 0.4854 1
P P4 8 0.2310 0.1385 0.3189 1
P P5 8 0.2403 0.0609 0.7765 1
O O6 8 0.0141 0.2883 0.4110 1
O O7 8 0.0368 0.1111 0.0264 1
O O8 8 0.0744 0.2337 0.6019 1
O O9 8 0.1264 0.3445 0.7984 1
O O10 8 0.1276 0.1323 0.7886 1
O O11 8 0.1323 0.3961 0.2365 1
O O12 8 0.1360 0.1912 0.2444 1
O O13 8 0.1962 0.1633 0.4428 1
O O14 8 0.1992 0.0214 0.3141 1
O O15 8 0.2419 0.4977 0.3843 1
] | 0.25 | 0.023 | 0.1272 | 0.0295 |
MP | Na2MgAlF7 | data_[Na8Mg4Al4F28]
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
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [10.1395]
_cell_length_b [7.4472]
_cell_length_c [7.1591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Na2MgAlF7]
_chemical_formula_sum '[Na8 Mg4 Al4 F28]'
_cell_volume [540.5946]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.9201 1
Na Na1 4 0.2500 0.2229 0.6641 1
Mg Mg2 4 0.2500 0.7481 0.6597 1
Al Al3 4 0.0000 0.0000 0.4098 1
F F4 8 0.0862 0.2197 0.4109 1
F F5 8 0.1115 0.5710 0.7259 1
F F6 8 0.1130 0.5692 0.0943 1
F F7 4 0.2500 0.6374 0.4090 1
] | 6.812 | 0.0 | 0.7513 | 0.0 |
MP | NaLiMnP2O7 | data_[Na2Li2Mn2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
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 [P1]
_cell_length_a [6.6353]
_cell_length_b [6.6985]
_cell_length_c [7.0461]
_cell_angle_alpha [67.0254]
_cell_angle_beta [85.5977]
_cell_angle_gamma [83.4936]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaLiMnP2O7]
_chemical_formula_sum '[Na2 Li2 Mn2 P4 O14]'
_cell_volume [286.2958]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1566 0.6663 0.8867 1
Na Na1 1 0.8609 0.2693 0.1494 1
Li Li2 1 0.1100 0.0010 0.4853 1
Li Li3 1 0.6461 0.6580 0.0358 1
Mn Mn4 1 0.3550 0.9096 0.2081 1
Mn Mn5 1 0.6612 0.1304 0.7508 1
P P6 1 0.1533 0.2195 0.7540 1
P P7 1 0.3835 0.3523 0.3447 1
P P8 1 0.6028 0.6602 0.6563 1
P P9 1 0.8546 0.7769 0.2550 1
O O10 1 0.0011 0.0859 0.7055 1
O O11 1 0.0225 0.9037 0.2810 1
O O12 1 0.0581 0.3649 0.8584 1
O O13 1 0.2425 0.3821 0.5317 1
O O14 1 0.2752 0.2039 0.2742 1
O O15 1 0.3355 0.0597 0.8664 1
O O16 1 0.3883 0.5856 0.1778 1
O O17 1 0.4006 0.7613 0.5514 1
O O18 1 0.5962 0.2583 0.4243 1
O O19 1 0.6007 0.4254 0.8155 1
O O20 1 0.6779 0.9389 0.1314 1
O O21 1 0.6881 0.8022 0.7521 1
O O22 1 0.7686 0.6382 0.4817 1
O O23 1 0.9175 0.6139 0.1558 1
] | 4.09 | 0.043 | 0.6232 | 0.0483 |
MP | KSm(CO3)2 | data_[K4Sm4C8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7134]
_cell_length_b [9.7477]
_cell_length_c [7.1108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KSm(CO3)2]
_chemical_formula_sum '[K4 Sm4 C8 O24]'
_cell_volume [563.0403]
_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 0.3799 0.2500 1
Sm Sm1 4 0.0000 0.0972 0.7500 1
C C2 8 0.2324 0.1221 0.2580 1
O O3 8 0.0872 0.1182 0.1104 1
O O4 8 0.1714 0.2757 0.7205 1
O O5 8 0.2313 0.4808 0.6182 1
] | 4.345 | 0.0 | 0.6382 | 0.0 |
MP | Na6TeP6(H3O5)6 | data_[Na12Te2P12H36O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Te 2.1000 1.4000 1.2933
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 [P6_3/m]
_cell_length_a [11.7731]
_cell_length_b [11.7731]
_cell_length_c [12.1746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Na6TeP6(H3O5)6]
_chemical_formula_sum '[Na12 Te2 P12 H36 O60]'
_cell_volume [1461.3971]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.1294 0.2821 0.7500 1
Na Na1 6 0.1294 0.5706 0.7500 1
Te Te2 2 0.0000 0.0000 0.0000 1
P P3 12 0.2499 0.5025 0.5069 1
H H4 12 0.0703 0.8489 0.0724 1
H H5 12 0.0836 0.3715 0.1854 1
H H6 12 0.0948 0.6956 0.1857 1
O O7 12 0.0023 0.1354 0.5944 1
O O8 12 0.1902 0.5961 0.0276 1
O O9 12 0.1935 0.3891 0.0723 1
O O10 12 0.2376 0.4797 0.6282 1
O O11 6 0.0256 0.3504 0.2500 1
O O12 6 0.0377 0.6546 0.2500 1
] | 4.038 | 0.018 | 0.6201 | 0.0243 |
MP | Mn(PO3)3 | data_[Mn4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3892]
_cell_length_b [8.4070]
_cell_length_c [9.0665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Mn(PO3)3]
_chemical_formula_sum '[Mn4 P12 O36]'
_cell_volume [639.4458]
_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 0.1390 0.8602 0.1459 1
P P1 4 0.0340 0.3234 0.6948 1
P P2 4 0.1742 0.4899 0.1960 1
P P3 4 0.2045 0.8056 0.5570 1
O O4 4 0.0436 0.7741 0.6510 1
O O5 4 0.0876 0.8822 0.9109 1
O O6 4 0.0894 0.4070 0.3209 1
O O7 4 0.0952 0.6345 0.1286 1
O O8 4 0.1373 0.1852 0.6429 1
O O9 4 0.1511 0.4641 0.7535 1
O O10 4 0.1604 0.8357 0.4015 1
O O11 4 0.1872 0.0829 0.1427 1
O O12 4 0.2115 0.3681 0.0653 1
] | 1.8 | 0.011 | 0.4321 | 0.0164 |
MP | Sn5(S2Cl)2 | data_[Sn10S8Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3165]
_cell_length_b [9.2234]
_cell_length_c [10.5899]
_cell_angle_alpha [67.5734]
_cell_angle_beta [69.9920]
_cell_angle_gamma [66.7433]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn5(S2Cl)2]
_chemical_formula_sum '[Sn10 S8 Cl4]'
_cell_volume [591.2837]
_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 2 0.0955 0.7119 0.2566 1
Sn Sn1 2 0.1620 0.7477 0.7461 1
Sn Sn2 2 0.2460 0.1333 0.4316 1
Sn Sn3 2 0.3061 0.3671 0.0670 1
Sn Sn4 2 0.4360 0.2112 0.7578 1
S S5 2 0.0186 0.6430 0.0603 1
S S6 2 0.2233 0.8583 0.4376 1
S S7 2 0.3256 0.9881 0.6855 1
S S8 2 0.4992 0.4918 0.1860 1
Cl Cl9 2 0.2429 0.9462 0.0654 1
Cl Cl10 2 0.2457 0.4473 0.5660 1
] | 1.186 | 0.087 | 0.3468 | 0.0835 |
MP | Li3V(PO4)2 | data_[Li6V2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1760]
_cell_length_b [5.4678]
_cell_length_c [6.2762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3V(PO4)2]
_chemical_formula_sum '[Li6 V2 P4 O16]'
_cell_volume [280.5668]
_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 0.1748 0.0000 0.7268 1
Li Li1 2 0.0000 0.5000 0.5000 1
V V2 2 0.0000 0.5000 0.0000 1
P P3 4 0.1498 0.0000 0.2367 1
O O4 8 0.0335 0.2294 0.2293 1
O O5 4 0.2400 0.5000 0.9668 1
O O6 4 0.2456 0.5000 0.5635 1
] | 2.072 | 0.026 | 0.463 | 0.0325 |
MP | U2O5F8 | data_[U8O20F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6986]
_cell_length_b [10.4437]
_cell_length_c [10.2320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [U2O5F8]
_chemical_formula_sum '[U8 O20 F32]'
_cell_volume [1356.9691]
_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 0.0639 0.2500 0.9376 1
U U1 4 0.2183 0.7500 0.7903 1
O O2 8 0.0734 0.1452 0.3731 1
O O3 8 0.2086 0.5804 0.7662 1
O O4 4 0.0250 0.2500 0.3990 1
F F5 8 0.0366 0.6038 0.0994 1
F F6 8 0.1742 0.1116 0.9354 1
F F7 4 0.0500 0.7500 0.8864 1
F F8 4 0.0817 0.2500 0.7396 1
F F9 4 0.1472 0.2500 0.1365 1
F F10 4 0.2443 0.2500 0.4883 1
] | 0.512 | 0.271 | 0.2083 | 0.1943 |
MP | CsGdCdTe3 | data_[Cs4Gd4Cd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Gd 1.2000 1.8000 1.0750
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6180]
_cell_length_b [17.0656]
_cell_length_c [11.9736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsGdCdTe3]
_chemical_formula_sum '[Cs4 Gd4 Cd4 Te12]'
_cell_volume [943.6227]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2521 0.2500 1
Gd Gd1 4 0.0000 0.0000 0.0000 1
Cd Cd2 4 0.0000 0.4597 0.7500 1
Te Te3 8 0.0000 0.3772 0.5469 1
Te Te4 4 0.0000 0.0634 0.7500 1
] | 0.85 | 0.0 | 0.2862 | 0.0 |
MP | Cs10P4PdSe16 | data_[Cs20P8Pd2Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P4_2/mmc]
_cell_length_a [14.2753]
_cell_length_b [14.2753]
_cell_length_c [11.9483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [Cs10P4PdSe16]
_chemical_formula_sum '[Cs20 P8 Pd2 Se32]'
_cell_volume [2434.8591]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2588 0.2588 0.2500 1
Cs Cs1 4 0.0000 0.1585 0.0000 1
Cs Cs2 4 0.0000 0.5000 0.1978 1
Cs Cs3 4 0.3536 0.5000 0.5000 1
P P4 4 0.0000 0.2637 0.5000 1
P P5 4 0.2413 0.5000 0.0000 1
Pd Pd6 2 0.0000 0.5000 0.5000 1
Se Se7 8 0.0000 0.1785 0.3481 1
Se Se8 8 0.1175 0.3716 0.5000 1
Se Se9 8 0.1511 0.3711 0.0000 1
Se Se10 8 0.3295 0.5000 0.1532 1
] | 1.253 | 0.0 | 0.3575 | 0.0 |
MP | Cs5Sb8 | data_[Cs20Sb32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4707]
_cell_length_b [11.6604]
_cell_length_c [28.2104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs5Sb8]
_chemical_formula_sum '[Cs20 Sb32]'
_cell_volume [2440.8742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0256 0.6861 0.8777 1
Cs Cs1 4 0.2362 0.1925 0.3099 1
Cs Cs2 4 0.2575 0.1031 0.4787 1
Cs Cs3 4 0.2865 0.5365 0.2576 1
Cs Cs4 4 0.4768 0.0709 0.0739 1
Sb Sb5 4 0.0133 0.0249 0.8747 1
Sb Sb6 4 0.0609 0.0970 0.9724 1
Sb Sb7 4 0.1915 0.6391 0.1128 1
Sb Sb8 4 0.1953 0.6293 0.7559 1
Sb Sb9 4 0.2391 0.7477 0.0244 1
Sb Sb10 4 0.3047 0.6422 0.6630 1
Sb Sb11 4 0.4687 0.0391 0.6089 1
Sb Sb12 4 0.4847 0.2000 0.6835 1
] | 0.585 | 0.0 | 0.2271 | 0.0 |
MP | P2RhClF6 | data_[P16Rh8Cl8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Rh 2.2800 1.3500 0.7450
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7057]
_cell_length_b [10.1761]
_cell_length_c [15.1094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1965]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2RhClF6]
_chemical_formula_sum '[P16 Rh8 Cl8 F48]'
_cell_volume [1512.9810]
_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
[
P P0 4 0.0208 0.7421 0.5479 1
P P1 4 0.1000 0.5371 0.2083 1
P P2 4 0.3810 0.0611 0.2998 1
P P3 4 0.4573 0.2235 0.9672 1
Rh Rh4 4 0.0668 0.0792 0.4260 1
Rh Rh5 4 0.3523 0.0912 0.4317 1
Cl Cl6 4 0.1993 0.5936 0.8948 1
Cl Cl7 4 0.2772 0.1236 0.5611 1
F F8 4 0.0099 0.2017 0.0589 1
F F9 4 0.0286 0.1115 0.9197 1
F F10 4 0.0828 0.5830 0.3023 1
F F11 4 0.1358 0.1116 0.7362 1
F F12 4 0.1778 0.7140 0.5937 1
F F13 4 0.2478 0.5907 0.2336 1
F F14 4 0.2545 0.0929 0.2042 1
F F15 4 0.3635 0.0976 0.9452 1
F F16 4 0.4085 0.5826 0.7731 1
F F17 4 0.4416 0.6748 0.5782 1
F F18 4 0.4537 0.6932 0.4238 1
F F19 4 0.4922 0.1361 0.2759 1
] | 1.441 | 0.0 | 0.3854 | 0.0 |
MP | Li5Cr2Cu3O10 | data_[Li5Cr2Cu3O10]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0522]
_cell_length_b [5.4537]
_cell_length_c [7.6233]
_cell_angle_alpha [103.9225]
_cell_angle_beta [102.6250]
_cell_angle_gamma [105.6676]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Cr2Cu3O10]
_chemical_formula_sum '[Li5 Cr2 Cu3 O10]'
_cell_volume [187.0464]
_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 0.2028 0.8966 0.3900 1
Li Li1 2 0.4025 0.2970 0.7965 1
Li Li2 1 0.5000 0.5000 0.5000 1
Cr Cr3 2 0.1084 0.6732 0.6935 1
Cu Cu4 2 0.2997 0.1075 0.0979 1
Cu Cu5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0598 0.0206 0.8373 1
O O7 2 0.1340 0.3391 0.5516 1
O O8 2 0.2113 0.5214 0.2436 1
O O9 2 0.3502 0.6695 0.9352 1
O O10 2 0.4521 0.8828 0.6671 1
] | 0.18 | 0.254 | 0.1001 | 0.1855 |
MP | LiCr(PO4)2 | data_[Li4Cr4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7095]
_cell_length_b [9.0236]
_cell_length_c [14.0196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7902]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiCr(PO4)2]
_chemical_formula_sum '[Li4 Cr4 P8 O32]'
_cell_volume [593.6994]
_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 0.4573 0.1561 0.3724 1
Cr Cr1 4 0.3586 0.0671 0.1509 1
P P2 4 0.1432 0.7244 0.9315 1
P P3 4 0.1552 0.0989 0.7368 1
O O4 4 0.0086 0.5848 0.8680 1
O O5 4 0.0380 0.5413 0.6895 1
O O6 4 0.1139 0.1705 0.0588 1
O O7 4 0.2351 0.2395 0.2574 1
O O8 4 0.2621 0.6634 0.0247 1
O O9 4 0.3532 0.7099 0.3645 1
O O10 4 0.4172 0.5049 0.2296 1
O O11 4 0.4777 0.5613 0.5874 1
] | 1.246 | 0.083 | 0.3564 | 0.0805 |
MP | Li3ZnFe2(PO4)3 | data_[Li12Zn4Fe8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
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 [Pm]
_cell_length_a [10.3507]
_cell_length_b [6.0520]
_cell_length_c [14.2691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3ZnFe2(PO4)3]
_chemical_formula_sum '[Li12 Zn4 Fe8 P12 O48]'
_cell_volume [893.8532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0005 0.2508 0.3335 1
Li Li1 2 0.0009 0.2497 0.6665 1
Li Li2 2 0.4990 0.2497 0.4998 1
Li Li3 2 0.4994 0.2505 0.1669 1
Li Li4 2 0.4998 0.2500 0.8333 1
Li Li5 2 0.9996 0.2506 0.9997 1
Zn Zn6 1 0.2189 0.0000 0.5077 1
Zn Zn7 1 0.2189 0.0000 0.1741 1
Zn Zn8 1 0.2810 0.5000 0.6738 1
Zn Zn9 1 0.7185 0.0000 0.9926 1
Fe Fe10 1 0.2204 0.0000 0.8418 1
Fe Fe11 1 0.2794 0.5000 0.3416 1
Fe Fe12 1 0.2807 0.5000 0.0088 1
Fe Fe13 1 0.7197 0.0000 0.6578 1
Fe Fe14 1 0.7205 0.0000 0.3248 1
Fe Fe15 1 0.7801 0.5000 0.4925 1
Fe Fe16 1 0.7802 0.5000 0.8247 1
Fe Fe17 1 0.7802 0.5000 0.1578 1
P P18 1 0.0936 0.5000 0.1941 1
P P19 1 0.0940 0.5000 0.5278 1
P P20 1 0.0941 0.5000 0.8608 1
P P21 1 0.4056 0.0000 0.6942 1
P P22 1 0.4061 0.0000 0.3608 1
P P23 1 0.4075 0.0000 0.0274 1
P P24 1 0.5918 0.5000 0.6395 1
P P25 1 0.5932 0.5000 0.3058 1
P P26 1 0.5938 0.5000 0.9723 1
P P27 1 0.9061 0.0000 0.8058 1
P P28 1 0.9077 0.0000 0.1394 1
P P29 1 0.9080 0.0000 0.4724 1
O O30 2 0.1648 0.2952 0.2386 1
O O31 2 0.1649 0.2958 0.9055 1
O O32 2 0.1655 0.2955 0.5723 1
O O33 2 0.3350 0.2040 0.4055 1
O O34 2 0.3350 0.2049 0.7390 1
O O35 2 0.3356 0.2034 0.0720 1
O O36 2 0.6634 0.2963 0.5948 1
O O37 2 0.6648 0.2960 0.2616 1
O O38 2 0.6649 0.2950 0.9279 1
O O39 2 0.8350 0.2040 0.7613 1
O O40 2 0.8358 0.2034 0.0948 1
O O41 2 0.8369 0.2042 0.4278 1
O O42 1 0.0447 0.0000 0.7643 1
O O43 1 0.0467 0.0000 0.0973 1
O O44 1 0.0472 0.0000 0.4308 1
O O45 1 0.0945 0.5000 0.0863 1
O O46 1 0.0946 0.5000 0.4200 1
O O47 1 0.0972 0.5000 0.7530 1
O O48 1 0.4025 0.0000 0.5862 1
O O49 1 0.4026 0.0000 0.2530 1
O O50 1 0.4060 0.0000 0.9199 1
O O51 1 0.4530 0.5000 0.5974 1
O O52 1 0.4549 0.5000 0.2632 1
O O53 1 0.4550 0.5000 0.9303 1
O O54 1 0.5447 0.0000 0.7355 1
O O55 1 0.5450 0.0000 0.4025 1
O O56 1 0.5465 0.0000 0.0697 1
O O57 1 0.5939 0.5000 0.7471 1
O O58 1 0.5944 0.5000 0.4135 1
O O59 1 0.5950 0.5000 0.0801 1
O O60 1 0.9028 0.0000 0.9138 1
O O61 1 0.9055 0.0000 0.5800 1
O O62 1 0.9062 0.0000 0.2470 1
O O63 1 0.9549 0.5000 0.2363 1
O O64 1 0.9552 0.5000 0.5701 1
O O65 1 0.9553 0.5000 0.9025 1
] | 3.444 | 0.017 | 0.5813 | 0.0232 |
MP | Li2Mn4O9 | data_[Li4Mn8O18]
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-3c1]
_cell_length_a [4.9390]
_cell_length_b [4.9390]
_cell_length_c [13.5869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Li2Mn4O9]
_chemical_formula_sum '[Li4 Mn8 O18]'
_cell_volume [287.0333]
_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 0.0000 0.0000 0.1482 1
Mn Mn1 4 0.3333 0.6667 0.5147 1
Mn Mn2 4 0.3333 0.6667 0.8155 1
O O3 12 0.0311 0.3745 0.4202 1
O O4 6 0.0000 0.3312 0.7500 1
] | 0.274 | 0.083 | 0.1358 | 0.0805 |
MP | Na5CoSO2 | data_[Na5Co1S1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.6101]
_cell_length_b [4.6101]
_cell_length_c [8.1303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Na5CoSO2]
_chemical_formula_sum '[Na5 Co1 S1 O2]'
_cell_volume [172.7939]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.5000 0.2540 1
Na Na1 1 0.0000 0.0000 0.5000 1
Co Co2 1 0.0000 0.0000 0.0000 1
S S3 1 0.5000 0.5000 0.5000 1
O O4 2 0.0000 0.0000 0.2181 1
] | 1.378 | 0.022 | 0.3764 | 0.0285 |
MP | Pr2SbO5F | data_[Pr8Sb4O20F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1053]
_cell_length_b [6.6923]
_cell_length_c [10.2365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Pr2SbO5F]
_chemical_formula_sum '[Pr8 Sb4 O20 F4]'
_cell_volume [485.7936]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.1228 0.5690 0.0346 1
Pr Pr1 2 0.1305 0.3786 0.6614 1
Pr Pr2 2 0.3723 0.7495 0.4650 1
Pr Pr3 2 0.3727 0.9390 0.8392 1
Sb Sb4 2 0.1128 0.3096 0.3226 1
Sb Sb5 2 0.3904 0.0128 0.1784 1
O O6 2 0.0482 0.7293 0.5356 1
O O7 2 0.0558 0.5871 0.2724 1
O O8 2 0.0828 0.7171 0.8136 1
O O9 2 0.1940 0.9239 0.0416 1
O O10 2 0.1995 0.0103 0.3236 1
O O11 2 0.3002 0.3116 0.1750 1
O O12 2 0.3095 0.3937 0.4614 1
O O13 2 0.4154 0.6158 0.6880 1
O O14 2 0.4477 0.5911 0.9639 1
O O15 2 0.4651 0.7422 0.2330 1
F F16 2 0.1686 0.2769 0.8931 1
F F17 2 0.3243 0.0379 0.6078 1
] | 3.518 | 0.005 | 0.5864 | 0.0088 |
MP | Tb2Zr2O7 | data_[Tb16Zr16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.6154]
_cell_length_b [10.6154]
_cell_length_c [10.6154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tb2Zr2O7]
_chemical_formula_sum '[Tb16 Zr16 O56]'
_cell_volume [1196.2213]
_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
[
Tb Tb0 16 0.1250 0.1250 0.1250 1
Zr Zr1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2847 1
O O3 8 0.0000 0.0000 0.0000 1
] | 2.848 | 0.022 | 0.5359 | 0.0285 |
MP | K2Al4Fe5Si5(HO6)4 | data_[K2Al4Fe5Si5H4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6562]
_cell_length_b [7.7956]
_cell_length_c [11.4951]
_cell_angle_alpha [78.3522]
_cell_angle_beta [83.7560]
_cell_angle_gamma [78.0242]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Al4Fe5Si5(HO6)4]
_chemical_formula_sum '[K2 Al4 Fe5 Si5 H4 O24]'
_cell_volume [570.0819]
_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 0.0725 0.8913 0.8929 1
K K1 1 0.9038 0.5116 0.4361 1
Al Al2 1 0.2295 0.7389 0.4958 1
Al Al3 1 0.2658 0.2599 0.8120 1
Al Al4 1 0.4916 0.5549 0.7040 1
Al Al5 1 0.9574 0.5380 0.7083 1
Fe Fe6 1 0.1830 0.7963 0.2503 1
Fe Fe7 1 0.3296 0.4874 0.0341 1
Fe Fe8 1 0.5083 0.4249 0.3119 1
Fe Fe9 1 0.6117 0.0625 0.7472 1
Fe Fe10 1 0.8853 0.0989 0.4103 1
Si Si11 1 0.3441 0.0968 0.4828 1
Si Si12 1 0.4856 0.0940 0.2245 1
Si Si13 1 0.6701 0.6912 0.8945 1
Si Si14 1 0.8243 0.4329 0.1319 1
Si Si15 1 0.8453 0.7555 0.1848 1
H H16 1 0.4003 0.2140 0.5546 1
H H17 1 0.4167 0.7866 0.0689 1
H H18 1 0.7445 0.8993 0.5832 1
H H19 1 0.8613 0.2810 0.9866 1
O O20 1 0.0095 0.8561 0.4144 1
O O21 1 0.0200 0.3129 0.7622 1
O O22 1 0.1093 0.1889 0.4475 1
O O23 1 0.2134 0.6040 0.6410 1
O O24 1 0.2832 0.0103 0.2332 1
O O25 1 0.2848 0.3408 0.9422 1
O O26 1 0.2940 0.7328 0.0911 1
O O27 1 0.3114 0.6049 0.3828 1
O O28 1 0.3427 0.0438 0.7745 1
O O29 1 0.3767 0.8835 0.5267 1
O O30 1 0.4447 0.3101 0.1697 1
O O31 1 0.4714 0.6522 0.8342 1
O O32 1 0.5103 0.3192 0.7368 1
O O33 1 0.5268 0.1178 0.3656 1
O O34 1 0.6504 0.5417 0.0217 1
O O35 1 0.6583 0.8998 0.9047 1
O O36 1 0.6777 0.6200 0.2203 1
O O37 1 0.6907 0.9609 0.1748 1
O O38 1 0.7289 0.5994 0.6284 1
O O39 1 0.7584 0.0215 0.5874 1
O O40 1 0.8161 0.3063 0.2766 1
O O41 1 0.8974 0.6485 0.8278 1
O O42 1 0.9031 0.2550 0.0681 1
O O43 1 0.9974 0.5729 0.1028 1
] | 1.054 | 0.42 | 0.3245 | 0.2633 |
MP | BaPbO3 | data_[Ba4Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.7169]
_cell_length_b [8.6790]
_cell_length_c [6.1311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaPbO3]
_chemical_formula_sum '[Ba4 Pb4 O12]'
_cell_volume [330.9831]
_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
[
Ba Ba0 4 0.2435 0.5000 0.9946 1
Pb Pb1 4 0.2500 0.2500 0.5000 1
O O2 4 0.0000 0.2876 0.0000 1
O O3 4 0.0000 0.2931 0.5000 1
O O4 4 0.1804 0.0000 0.4390 1
] | 0.193 | 0.0 | 0.1054 | 0.0 |
MP | H3SO4F | data_[H12S4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2040]
_cell_length_b [6.5391]
_cell_length_c [7.6977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H3SO4F]
_chemical_formula_sum '[H12 S4 O16 F4]'
_cell_volume [412.9556]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0850 0.1201 0.6872 1
H H1 4 0.2316 0.2500 0.5799 1
S S2 4 0.0134 0.2500 0.1926 1
O O3 8 0.0284 0.0641 0.2960 1
O O4 4 0.1115 0.7500 0.9394 1
O O5 4 0.1552 0.2500 0.6810 1
F F6 4 0.1806 0.2500 0.0828 1
] | 5.499 | 0.0 | 0.697 | 0.0 |
MP | Cs3FeF6 | data_[Cs12Fe4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.6094]
_cell_length_b [9.6094]
_cell_length_c [9.6094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3FeF6]
_chemical_formula_sum '[Cs12 Fe4 F24]'
_cell_volume [887.3336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Cs Cs1 4 0.0000 0.0000 0.5000 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2052 1
] | 4.008 | 0.0 | 0.6182 | 0.0 |
MP | Ba17Dy16Zn8Pt4O57 | data_[Ba34Dy32Zn16Pt8O114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Dy 1.2200 1.7500 1.1310
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [23.1388]
_cell_length_b [23.1388]
_cell_length_c [5.7717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba17Dy16Zn8Pt4O57]
_chemical_formula_sum '[Ba34 Dy32 Zn16 Pt8 O114]'
_cell_volume [3090.1981]
_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 8 0.0583 0.4324 0.5000 1
Ba Ba1 8 0.1119 0.7234 0.0000 1
Ba Ba2 8 0.1496 0.8417 0.5000 1
Ba Ba3 8 0.1892 0.2677 0.0000 1
Ba Ba4 2 0.0000 0.0000 0.0000 1
Dy Dy5 8 0.0063 0.7504 0.5000 1
Dy Dy6 8 0.0116 0.9003 0.5000 1
Dy Dy7 8 0.0498 0.3262 0.0000 1
Dy Dy8 8 0.0523 0.1720 0.0000 1
Zn Zn9 8 0.0757 0.8664 0.0000 1
Zn Zn10 8 0.1209 0.2877 0.5000 1
Pt Pt11 8 0.0829 0.6443 0.5000 1
O O12 16 0.0222 0.6671 0.2582 1
O O13 16 0.0276 0.8241 0.2488 1
O O14 16 0.0654 0.0896 0.2507 1
O O15 16 0.0716 0.2476 0.2485 1
O O16 16 0.1235 0.3560 0.2446 1
O O17 8 0.0551 0.4354 0.0000 1
O O18 8 0.1080 0.7311 0.5000 1
O O19 8 0.1577 0.8403 0.0000 1
O O20 8 0.2010 0.2605 0.5000 1
O O21 2 0.0000 0.0000 0.5000 1
] | 2.233 | 0.003 | 0.4798 | 0.0058 |
MP | Rb2Li5(BO2)7 | data_[Rb8Li20B28O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [20.8501]
_cell_length_b [13.6461]
_cell_length_c [4.4534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [Rb2Li5(BO2)7]
_chemical_formula_sum '[Rb8 Li20 B28 O56]'
_cell_volume [1267.0913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1558 0.1871 0.5327 1
Li Li1 8 0.0118 0.0841 0.5177 1
Li Li2 8 0.0644 0.4831 0.5137 1
Li Li3 4 0.2500 0.3293 0.0350 1
B B4 8 0.0069 0.2001 0.0403 1
B B5 8 0.1265 0.4257 0.0415 1
B B6 8 0.1895 0.4296 0.5384 1
B B7 4 0.2500 0.0902 0.0332 1
O O8 8 0.0084 0.2190 0.3563 1
O O9 8 0.0198 0.1100 0.9470 1
O O10 8 0.0731 0.4761 0.9559 1
O O11 8 0.1340 0.3994 0.3463 1
O O12 8 0.1747 0.3938 0.8500 1
O O13 8 0.1920 0.0383 0.0341 1
O O14 4 0.2500 0.1890 0.0305 1
O O15 4 0.2500 0.3847 0.4424 1
] | 4.63 | 0.008 | 0.6539 | 0.0128 |
MP | K2Ni(CN)4 | data_[K4Ni2C8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ni 1.9100 1.3500 0.7400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.3952]
_cell_length_b [7.6812]
_cell_length_c [13.3846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ni(CN)4]
_chemical_formula_sum '[K4 Ni2 C8 N8]'
_cell_volume [451.8168]
_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 0.2850 0.0423 0.6554 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
C C2 4 0.1450 0.2075 0.9509 1
C C3 4 0.1499 0.6176 0.3915 1
N N4 4 0.2349 0.1575 0.4220 1
N N5 4 0.2411 0.6966 0.3227 1
] | 3.032 | 0.084 | 0.5507 | 0.0813 |
MP | Li3CuS2 | data_[Li24Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.8977]
_cell_length_b [7.8977]
_cell_length_c [11.9871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Li3CuS2]
_chemical_formula_sum '[Li24 Cu8 S16]'
_cell_volume [747.6907]
_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 16 0.2124 0.2124 0.5000 1
Li Li1 8 0.0000 0.2500 0.1250 1
Cu Cu2 8 0.0000 0.0000 0.3525 1
S S3 16 0.0000 0.2297 0.8947 1
] | 2.092 | 0.069 | 0.4651 | 0.0698 |
MP | Ba3NaBiO6 | data_[Ba12Na4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8286]
_cell_length_b [17.6941]
_cell_length_c [6.6706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3NaBiO6]
_chemical_formula_sum '[Ba12 Na4 Bi4 O24]'
_cell_volume [1144.5840]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1958 0.3660 0.2484 1
Ba Ba1 4 0.0000 0.2890 0.7500 1
Na Na2 4 0.0000 0.4755 0.7500 1
Bi Bi3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0181 0.3886 0.4911 1
O O5 8 0.1610 0.0125 0.7894 1
O O6 8 0.2141 0.2256 0.0693 1
] | 0.329 | 0.582 | 0.1544 | 0.3264 |
MP | ErSe2NO11 | data_[Er2Se4N2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
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 [5.8155]
_cell_length_b [7.2306]
_cell_length_c [13.9752]
_cell_angle_alpha [101.5278]
_cell_angle_beta [98.6442]
_cell_angle_gamma [94.3899]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ErSe2NO11]
_chemical_formula_sum '[Er2 Se4 N2 O22]'
_cell_volume [565.7992]
_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
[
Er Er0 2 0.1248 0.8176 0.6635 1
Se Se1 2 0.0273 0.2840 0.5941 1
Se Se2 2 0.2956 0.0773 0.1557 1
N N3 2 0.3843 0.6734 0.9087 1
O O4 2 0.1140 0.2200 0.4837 1
O O5 2 0.1144 0.6429 0.1608 1
O O6 2 0.1168 0.1356 0.6675 1
O O7 2 0.1338 0.1978 0.2322 1
O O8 2 0.1449 0.5027 0.6539 1
O O9 2 0.2867 0.6858 0.2276 1
O O10 2 0.3072 0.6917 0.4579 1
O O11 2 0.3420 0.6177 0.9779 1
O O12 2 0.3549 0.2418 0.0719 1
O O13 2 0.3653 0.7943 0.5521 1
O O14 2 0.4365 0.9122 0.7767 1
] | 0.579 | 0.437 | 0.2256 | 0.2704 |
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