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 | K2Ni(CO5)2 | data_[K4Ni2C4O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9614]
_cell_length_b [6.2416]
_cell_length_c [11.3879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3297]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Ni(CO5)2]
_chemical_formula_sum '[K4 Ni2 C4 O20]'
_cell_volume [460.9168]
_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 0.2780 0.1594 0.8398 1
Ni Ni1 2 0.0000 0.0000 0.5000 1
C C2 4 0.2275 0.6723 0.6655 1
O O3 4 0.0986 0.6836 0.1657 1
O O4 4 0.1218 0.7386 0.9436 1
O O5 4 0.2148 0.1679 0.5657 1
O O6 4 0.2546 0.6390 0.5470 1
O O7 4 0.3376 0.5528 0.7489 1
] | 0.444 | 0.504 | 0.1895 | 0.2973 |
MP | LiAgF2 | data_[Li8Ag8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.7030]
_cell_length_b [11.4518]
_cell_length_c [6.7120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiAgF2]
_chemical_formula_sum '[Li8 Ag8 F16]'
_cell_volume [438.2946]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2411 0.1808 0.1419 1
Ag Ag1 8 0.2310 0.5667 0.9433 1
F F2 8 0.2315 0.3477 0.1322 1
F F3 4 0.0000 0.0972 0.2500 1
F F4 4 0.0000 0.3960 0.7500 1
] | 1.853 | 0.093 | 0.4384 | 0.0879 |
MP | NbC2NCl8 | data_[Nb4C8N4Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.1262]
_cell_length_b [9.2654]
_cell_length_c [16.7570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NbC2NCl8]
_chemical_formula_sum '[Nb4 C8 N4 Cl32]'
_cell_volume [1261.6779]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.4050 0.1257 1
C C1 4 0.0000 0.0661 0.3563 1
C C2 4 0.0000 0.1545 0.2837 1
N N3 4 0.0000 0.2282 0.2276 1
Cl Cl4 8 0.1804 0.1104 0.4114 1
Cl Cl5 8 0.2138 0.1173 0.6377 1
Cl Cl6 4 0.0000 0.1184 0.8280 1
Cl Cl7 4 0.0000 0.2044 0.0396 1
Cl Cl8 4 0.0000 0.4186 0.5301 1
Cl Cl9 4 0.0000 0.4445 0.7398 1
] | 2.316 | 0.089 | 0.488 | 0.0849 |
MP | Li3Fe4(BO3)4 | data_[Li3Fe4B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2384]
_cell_length_b [5.2603]
_cell_length_c [10.0329]
_cell_angle_alpha [88.5345]
_cell_angle_beta [89.6181]
_cell_angle_gamma [60.1917]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe4(BO3)4]
_chemical_formula_sum '[Li3 Fe4 B4 O12]'
_cell_volume [239.7992]
_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 0.0107 0.6561 0.9043 1
Li Li1 1 0.0254 0.3260 0.1662 1
Li Li2 1 0.9775 0.3499 0.6626 1
Fe Fe3 1 0.3245 0.6734 0.6298 1
Fe Fe4 1 0.3388 0.9911 0.8791 1
Fe Fe5 1 0.6610 0.3264 0.3845 1
Fe Fe6 1 0.6887 0.9951 0.1314 1
B B7 1 0.3351 0.9917 0.3767 1
B B8 1 0.3387 0.6669 0.1272 1
B B9 1 0.6576 1.0000 0.6300 1
B B10 1 0.6658 0.3307 0.8757 1
O O11 1 0.0595 0.2310 0.3595 1
O O12 1 0.0914 0.6403 0.1123 1
O O13 1 0.3311 0.9284 0.0919 1
O O14 1 0.3712 0.7265 0.4249 1
O O15 1 0.3870 0.0286 0.6677 1
O O16 1 0.3967 0.5792 0.8404 1
O O17 1 0.5793 0.0159 0.3413 1
O O18 1 0.6029 0.4260 0.1750 1
O O19 1 0.6629 0.2569 0.5854 1
O O20 1 0.6705 0.0755 0.9191 1
O O21 1 0.9123 0.7396 0.6371 1
O O22 1 0.9229 0.3404 0.8645 1
] | 1.518 | 0.035 | 0.3961 | 0.0411 |
MP | NaClO3 | data_[Na4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.2400]
_cell_length_b [7.2400]
_cell_length_c [7.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [NaClO3]
_chemical_formula_sum '[Na4 Cl4 O12]'
_cell_volume [379.5023]
_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 0.0820 0.4180 0.5820 1
Cl Cl1 4 0.2338 0.2338 0.2338 1
O O2 12 0.0711 0.7503 0.6611 1
] | 5.706 | 0.068 | 0.7064 | 0.069 |
MP | Sb2Mo10O31 | data_[Sb4Mo20O62]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [20.4307]
_cell_length_b [8.1944]
_cell_length_c [7.4081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [Sb2Mo10O31]
_chemical_formula_sum '[Sb4 Mo20 O62]'
_cell_volume [1240.2335]
_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
[
Sb Sb0 2 0.2500 0.2716 0.6793 1
Sb Sb1 2 0.2500 0.7400 0.6723 1
Mo Mo2 4 0.0886 0.7108 0.4981 1
Mo Mo3 4 0.0893 0.7940 0.9955 1
Mo Mo4 4 0.0896 0.2939 0.0039 1
Mo Mo5 4 0.0898 0.2113 0.5062 1
Mo Mo6 2 0.2500 0.2063 0.2319 1
Mo Mo7 2 0.2500 0.7063 0.2236 1
O O8 4 0.0000 0.7552 0.5661 1
O O9 4 0.0002 0.7420 0.9323 1
O O10 4 0.0737 0.2312 0.2599 1
O O11 4 0.0737 0.7699 0.2584 1
O O12 4 0.0862 0.4994 0.4794 1
O O13 4 0.0920 0.0058 0.9738 1
O O14 4 0.0933 0.5054 0.0195 1
O O15 4 0.0954 0.9998 0.5224 1
O O16 4 0.1205 0.2722 0.7425 1
O O17 4 0.1207 0.7376 0.7395 1
O O18 4 0.1839 0.2377 0.0706 1
O O19 4 0.1841 0.7523 0.0664 1
O O20 4 0.1886 0.7346 0.4465 1
O O21 4 0.1887 0.2547 0.4516 1
O O22 2 0.2500 0.4930 0.2285 1
O O23 2 0.2500 0.5059 0.7156 1
O O24 2 0.2500 0.9938 0.2571 1
] | 0.29 | 0.01 | 0.1413 | 0.0152 |
MP | LiNbWO7 | data_[Li4Nb4W4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4522]
_cell_length_b [7.5441]
_cell_length_c [10.4525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiNbWO7]
_chemical_formula_sum '[Li4 Nb4 W4 O28]'
_cell_volume [587.6399]
_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 0.2500 0.2500 0.7500 1
Nb Nb1 4 0.0000 0.0000 0.0000 1
W W2 4 0.2500 0.2500 0.2500 1
O O3 16 0.1869 0.0681 0.1272 1
O O4 4 0.0000 0.2500 0.3060 1
O O5 4 0.0000 0.2500 0.7126 1
O O6 4 0.0000 0.2500 0.9271 1
] | 0.158 | 0.212 | 0.0909 | 0.1628 |
MP | KCaF3 | data_[K4Ca4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ca 1.0000 1.8000 1.1400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3141]
_cell_length_b [8.8418]
_cell_length_c [6.2094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KCaF3]
_chemical_formula_sum '[K4 Ca4 F12]'
_cell_volume [346.6564]
_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 0.0384 0.2500 0.4915 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
F F2 8 0.2086 0.5420 0.7071 1
F F3 4 0.0275 0.7500 0.0797 1
] | 6.65 | 0.0 | 0.7452 | 0.0 |
MP | Li3Fe(PO4)2 | data_[Li12Fe4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1433]
_cell_length_b [4.7043]
_cell_length_c [13.5168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Fe(PO4)2]
_chemical_formula_sum '[Li12 Fe4 P8 O32]'
_cell_volume [574.5314]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1681 0.4667 0.6574 1
Li Li1 4 0.0000 0.0487 0.2500 1
Fe Fe2 4 0.0000 0.0000 0.0000 1
P P3 8 0.1575 0.4809 0.8851 1
O O4 8 0.0414 0.2316 0.8672 1
O O5 8 0.1114 0.3306 0.4683 1
O O6 8 0.1615 0.3381 0.2902 1
O O7 8 0.1866 0.1545 0.0846 1
] | 1.946 | 0.035 | 0.4491 | 0.0411 |
MP | Na4TiP2O9 | data_[Na16Ti4P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmme]
_cell_length_a [7.0819]
_cell_length_b [15.8153]
_cell_length_c [7.6146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [Na4TiP2O9]
_chemical_formula_sum '[Na16 Ti4 P8 O36]'
_cell_volume [852.8663]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0000 0.1135 0.2359 1
Na Na1 4 0.2500 0.0000 0.5000 1
Na Na2 4 0.2500 0.2500 0.0000 1
Ti Ti3 4 0.2500 0.2500 0.5000 1
P P4 8 0.0000 0.1197 0.7591 1
O O5 16 0.1833 0.1595 0.6735 1
O O6 8 0.0000 0.0259 0.7098 1
O O7 8 0.0000 0.1446 0.9530 1
O O8 4 0.0000 0.2500 0.4075 1
] | 2.741 | 0.002 | 0.5269 | 0.0042 |
MP | Mn2F7 | data_[Mn8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4241]
_cell_length_b [7.3537]
_cell_length_c [9.5079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mn2F7]
_chemical_formula_sum '[Mn8 F28]'
_cell_volume [518.8990]
_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 0.0916 0.6371 0.9009 1
Mn Mn1 4 0.3736 0.6405 0.5662 1
F F2 4 0.0385 0.1143 0.4124 1
F F3 4 0.1146 0.1923 0.6820 1
F F4 4 0.1719 0.6117 0.4295 1
F F5 4 0.2087 0.6235 0.7207 1
F F6 4 0.3153 0.6106 0.0131 1
F F7 4 0.4323 0.1098 0.0785 1
F F8 4 0.4550 0.2036 0.8136 1
] | 0.462 | 0.064 | 0.1946 | 0.0659 |
MP | Sr4P2O | data_[Sr8P4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.8350]
_cell_length_b [4.8350]
_cell_length_c [16.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr4P2O]
_chemical_formula_sum '[Sr8 P4 O2]'
_cell_volume [375.1598]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3241 1
Sr Sr1 4 0.0000 0.5000 0.0000 1
P P2 4 0.0000 0.0000 0.1352 1
O O3 2 0.0000 0.0000 0.5000 1
] | 1.213 | 0.0 | 0.3511 | 0.0 |
MP | CsCu3GeSe4 | data_[Cs1Cu3Ge1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.3789]
_cell_length_b [6.3789]
_cell_length_c [6.3789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [CsCu3GeSe4]
_chemical_formula_sum '[Cs1 Cu3 Ge1 Se4]'
_cell_volume [259.5601]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.5000 0.5000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.5000 1
Ge Ge2 1 0.0000 0.0000 0.0000 1
Se Se3 4 0.2108 0.2108 0.2108 1
] | 0.659 | 0.213 | 0.2449 | 0.1634 |
MP | CrN2 | data_[Cr32N64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [16.3068]
_cell_length_b [16.3068]
_cell_length_c [16.3068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CrN2]
_chemical_formula_sum '[Cr32 N64]'
_cell_volume [4336.1709]
_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
[
Cr Cr0 32 0.0641 0.0641 0.0641 1
N N1 48 0.0000 0.0000 0.1218 1
N N2 16 0.1250 0.1250 0.1250 1
] | 0.374 | 0.541 | 0.1687 | 0.3114 |
MP | Ba5Mn3O12F | data_[Ba10Mn6O24F2]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.5162]
_cell_length_b [10.5162]
_cell_length_c [7.7806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba5Mn3O12F]
_chemical_formula_sum '[Ba10 Mn6 O24 F2]'
_cell_volume [745.1692]
_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 6 0.0096 0.2421 0.7500 1
Ba Ba1 4 0.3333 0.6667 0.0012 1
Mn Mn2 6 0.0317 0.4039 0.2500 1
O O3 12 0.0939 0.3513 0.0750 1
O O4 6 0.1191 0.5925 0.2500 1
O O5 6 0.1563 0.6785 0.7500 1
F F6 2 0.0000 0.0000 0.0000 1
] | 1.886 | 0.021 | 0.4423 | 0.0275 |
MP | In4Bi3S10 | data_[In16Bi12S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7596]
_cell_length_b [11.7168]
_cell_length_c [18.0198]
_cell_angle_alpha [98.0960]
_cell_angle_beta [90.0014]
_cell_angle_gamma [90.1138]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In4Bi3S10]
_chemical_formula_sum '[In16 Bi12 S40]'
_cell_volume [1621.9877]
_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
[
In In0 1 0.2437 0.9448 0.6790 1
In In1 1 0.2493 0.7309 0.3809 1
In In2 1 0.2498 0.4171 0.2002 1
In In3 1 0.2505 0.8601 0.0349 1
In In4 1 0.4987 0.2207 0.0388 1
In In5 1 0.4990 0.9077 0.8577 1
In In6 1 0.4996 0.7779 0.2042 1
In In7 1 0.5043 0.6943 0.5592 1
In In8 1 0.7500 0.8602 0.0351 1
In In9 1 0.7506 0.7348 0.3824 1
In In10 1 0.7506 0.4184 0.2003 1
In In11 1 0.7513 0.9446 0.6750 1
In In12 1 0.9953 0.6907 0.5648 1
In In13 1 0.9993 0.9023 0.8568 1
In In14 1 0.9997 0.2194 0.0385 1
In In15 1 0.9999 0.7773 0.2036 1
Bi Bi16 1 0.0305 0.0696 0.5028 1
Bi Bi17 1 0.2479 0.3744 0.4334 1
Bi Bi18 1 0.2488 0.5053 0.9845 1
Bi Bi19 1 0.2952 0.5705 0.7362 1
Bi Bi20 1 0.4374 0.0628 0.5018 1
Bi Bi21 1 0.4984 0.2598 0.8043 1
Bi Bi22 1 0.4994 0.1326 0.2543 1
Bi Bi23 1 0.6992 0.5709 0.7362 1
Bi Bi24 1 0.7442 0.3651 0.4328 1
Bi Bi25 1 0.7514 0.5051 0.9847 1
Bi Bi26 1 0.9943 0.1333 0.2546 1
Bi Bi27 1 0.9984 0.2776 0.8080 1
S S28 1 0.0001 0.4350 0.0950 1
S S29 1 0.0004 0.5989 0.4261 1
S S30 1 0.0008 0.3008 0.5187 1
S S31 1 0.0018 0.8647 0.3484 1
S S32 1 0.2477 0.0390 0.8164 1
S S33 1 0.2477 0.2733 0.9480 1
S S34 1 0.2482 0.1511 0.3613 1
S S35 1 0.2491 0.6350 0.2380 1
S S36 1 0.2496 0.2027 0.1440 1
S S37 1 0.2500 0.9229 0.1801 1
S S38 1 0.2520 0.7724 0.8908 1
S S39 1 0.2529 0.5570 0.5906 1
S S40 1 0.2530 0.3384 0.7199 1
S S41 1 0.2579 0.8408 0.5323 1
S S42 1 0.4913 0.2977 0.5183 1
S S43 1 0.4923 0.0806 0.6475 1
S S44 1 0.4983 0.8654 0.3481 1
S S45 1 0.4997 0.4843 0.8773 1
S S46 1 0.4998 0.5988 0.4220 1
S S47 1 0.5000 0.7968 0.7064 1
S S48 1 0.5001 0.7145 0.0589 1
S S49 1 0.5005 0.0032 0.0009 1
S S50 1 0.5008 0.4355 0.0948 1
S S51 1 0.5011 0.3645 0.2905 1
S S52 1 0.7429 0.5517 0.5912 1
S S53 1 0.7438 0.3381 0.7204 1
S S54 1 0.7466 0.7735 0.8905 1
S S55 1 0.7476 0.0394 0.8133 1
S S56 1 0.7478 0.1454 0.3634 1
S S57 1 0.7500 0.6365 0.2389 1
S S58 1 0.7501 0.2028 0.1438 1
S S59 1 0.7507 0.9230 0.1805 1
S S60 1 0.7510 0.2731 0.9479 1
S S61 1 0.7565 0.8371 0.5333 1
S S62 1 0.9986 0.3651 0.2911 1
S S63 1 0.9993 0.0855 0.6476 1
S S64 1 0.9995 0.7144 0.0582 1
S S65 1 0.9998 0.0011 0.0000 1
S S66 1 0.9999 0.8001 0.7058 1
S S67 1 0.9999 0.4963 0.8758 1
] | 1.014 | 0.009 | 0.3174 | 0.014 |
MP | C37F21 | data_[C74F42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.2975]
_cell_length_b [11.3494]
_cell_length_c [12.5142]
_cell_angle_alpha [69.5892]
_cell_angle_beta [69.7239]
_cell_angle_gamma [76.5341]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [C37F21]
_chemical_formula_sum '[C74 F42]'
_cell_volume [1399.1318]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0264 0.4480 0.7219 1
C C1 1 0.0805 0.0510 0.7209 1
C C2 1 0.1675 0.3981 0.6663 1
C C3 1 0.1817 0.3592 0.5569 1
C C4 1 0.1953 0.2349 0.5576 1
C C5 1 0.2012 0.1202 0.6683 1
C C6 1 0.2235 0.2859 0.7511 1
C C7 1 0.2346 0.1623 0.7555 1
C C8 1 0.2419 0.4511 0.4530 1
C C9 1 0.2514 0.5070 0.6115 1
C C10 1 0.2533 0.9953 0.9542 1
C C11 1 0.2590 0.6378 0.7450 1
C C12 1 0.2706 0.2020 0.4522 1
C C13 1 0.2818 0.5399 0.4906 1
C C14 1 0.3067 0.4208 0.3468 1
C C15 1 0.3146 0.3028 0.8024 1
C C16 1 0.3154 0.0349 0.6115 1
C C17 1 0.3222 0.2941 0.3479 1
C C18 1 0.3257 0.0798 0.8295 1
C C19 1 0.3262 0.5370 0.6767 1
C C20 1 0.3270 0.7612 0.3546 1
C C21 1 0.3426 0.0772 0.4858 1
C C22 1 0.3688 0.5862 0.1355 1
C C23 1 0.3695 0.4130 0.7631 1
C C24 1 0.3830 0.6213 0.4038 1
C C25 1 0.3847 0.1814 0.8408 1
C C26 1 0.4056 0.2434 0.1502 1
C C27 1 0.4114 0.4937 0.2474 1
C C28 1 0.4143 0.9738 0.6604 1
C C29 1 0.4307 0.0017 0.7596 1
C C30 1 0.4417 0.2644 0.2512 1
C C31 1 0.4565 0.5721 0.5880 1
C C32 1 0.4630 0.5624 0.3023 1
C C33 1 0.4649 0.0511 0.4141 1
C C34 1 0.4816 0.6099 0.4661 1
C C35 1 0.5022 0.4028 0.7467 1
C C36 1 0.5095 0.3812 0.2170 1
C C37 1 0.5119 0.1711 0.8293 1
C C38 1 0.5219 0.1471 0.3057 1
C C39 1 0.5373 0.9385 0.5877 1
C C40 1 0.5559 0.4993 0.6390 1
C C41 1 0.5562 0.9863 0.7517 1
C C42 1 0.5625 0.9778 0.4653 1
C C43 1 0.5727 0.2835 0.7785 1
C C44 1 0.5875 0.5473 0.2940 1
C C45 1 0.6047 0.5752 0.3924 1
C C46 1 0.6100 0.0573 0.8033 1
C C47 1 0.6335 0.3716 0.2052 1
C C48 1 0.6362 0.9272 0.6499 1
C C49 1 0.6491 0.1355 0.2863 1
C C50 1 0.6573 0.9771 0.9141 1
C C51 1 0.6781 0.4717 0.5656 1
C C52 1 0.6912 0.4719 0.2210 1
C C53 1 0.6916 0.7868 0.7018 1
C C54 1 0.6919 0.0123 0.3760 1
C C55 1 0.6990 0.2563 0.7024 1
C C56 1 0.7037 0.5139 0.4397 1
C C57 1 0.7173 0.1275 0.7039 1
C C58 1 0.7245 0.2464 0.2171 1
C C59 1 0.7367 0.0097 0.5617 1
C C60 1 0.7515 0.3489 0.5978 1
C C61 1 0.7575 0.9024 0.3176 1
C C62 1 0.7590 0.5670 0.0998 1
C C63 1 0.7657 0.0437 0.4406 1
C C64 1 0.7788 0.0982 0.5981 1
C C65 1 0.7800 0.3856 0.2953 1
C C66 1 0.7960 0.2636 0.2951 1
C C67 1 0.8120 0.2367 0.0896 1
C C68 1 0.8158 0.4282 0.3816 1
C C69 1 0.8247 0.3148 0.4916 1
C C70 1 0.8369 0.1915 0.4924 1
C C71 1 0.8502 0.1522 0.3832 1
C C72 1 0.9366 0.4979 0.3252 1
C C73 1 0.9930 0.1015 0.3313 1
F F74 1 0.0109 0.4749 0.8236 1
F F75 1 0.0170 0.0842 0.2238 1
F F76 1 0.0264 0.9890 0.4069 1
F F77 1 0.0397 0.4283 0.2716 1
F F78 1 0.0579 0.0208 0.6339 1
F F79 1 0.0715 0.1834 0.3173 1
F F80 1 0.0949 0.9417 0.8078 1
F F81 1 0.1335 0.0518 0.9942 1
F F82 1 0.1718 0.5899 0.8494 1
F F83 1 0.1994 0.7404 0.6794 1
F F84 1 0.2354 0.7676 0.3045 1
F F85 1 0.2403 0.6123 0.1613 1
F F86 1 0.2446 0.8800 0.9494 1
F F87 1 0.2732 0.8179 0.4426 1
F F88 1 0.3031 0.3244 0.1247 1
F F89 1 0.3139 0.9754 0.0367 1
F F90 1 0.3466 0.6789 0.7720 1
F F91 1 0.3748 0.1237 0.1844 1
F F92 1 0.4112 0.5367 0.0423 1
F F93 1 0.4172 0.6976 0.0963 1
F F94 1 0.4188 0.8302 0.2709 1
F F95 1 0.5034 0.2575 0.0484 1
F F96 1 0.5719 0.9001 0.9963 1
F F97 1 0.6031 0.7255 0.7987 1
F F98 1 0.6762 0.0547 0.9671 1
F F99 1 0.6945 0.8992 0.2438 1
F F100 1 0.7010 0.5846 0.0157 1
F F101 1 0.7274 0.7204 0.6219 1
F F102 1 0.7523 0.6823 0.1132 1
F F103 1 0.7524 0.3042 0.0049 1
F F104 1 0.7543 0.7883 0.4027 1
F F105 1 0.7698 0.9043 0.8835 1
F F106 1 0.7956 0.7809 0.7350 1
F F107 1 0.8395 0.1156 0.0850 1
F F108 1 0.8809 0.9118 0.2551 1
F F109 1 0.8834 0.5252 0.0570 1
F F110 1 0.9179 0.6100 0.2427 1
F F111 1 0.9237 0.2829 0.0576 1
F F112 1 0.9470 0.3621 0.7485 1
F F113 1 0.9653 0.5237 0.4113 1
F F114 1 0.9750 0.1232 0.7681 1
F F115 1 0.9874 0.5556 0.6441 1
] | 2.021 | 0.234 | 0.4575 | 0.1749 |
MP | Dy2MgS4 | data_[Dy16Mg8S32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.1902]
_cell_length_b [11.1902]
_cell_length_c [11.1902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Dy2MgS4]
_chemical_formula_sum '[Dy16 Mg8 S32]'
_cell_volume [1401.2335]
_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
[
Dy Dy0 16 0.1250 0.1250 0.6250 1
Mg Mg1 8 0.0000 0.0000 0.0000 1
S S2 32 0.1203 0.1203 0.3797 1
] | 1.929 | 0.003 | 0.4472 | 0.0058 |
MP | H(WO3)2 | data_[H2W4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.4820]
_cell_length_b [7.7247]
_cell_length_c [5.4893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [H(WO3)2]
_chemical_formula_sum '[H2 W4 O12]'
_cell_volume [232.4552]
_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 0.0000 0.0023 1
W W1 4 0.0000 0.2477 0.5100 1
O O2 8 0.2467 0.7516 0.7438 1
O O3 2 0.0000 0.0000 0.4862 1
O O4 2 0.0000 0.5000 0.4931 1
] | 0.499 | 0.35 | 0.2048 | 0.2325 |
MP | Sm(PO3)3 | data_[Sm4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
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 [8.5700]
_cell_length_b [11.2202]
_cell_length_c [7.3521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Sm(PO3)3]
_chemical_formula_sum '[Sm4 P12 O36]'
_cell_volume [706.9545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1260 0.5000 0.5000 1
P P1 8 0.0099 0.1755 0.9544 1
P P2 4 0.2492 0.5000 0.0000 1
O O3 8 0.0213 0.3061 0.5366 1
O O4 8 0.1403 0.1099 0.4564 1
O O5 8 0.1507 0.4817 0.1691 1
O O6 8 0.1553 0.1260 0.0370 1
O O7 4 0.0000 0.1251 0.7500 1
] | 5.729 | 0.0 | 0.7074 | 0.0 |
MP | NaY(SiO3)2 | data_[Na12Y12Si24O72]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3019]
_cell_length_b [10.5293]
_cell_length_c [17.8550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaY(SiO3)2]
_chemical_formula_sum '[Na12 Y12 Si24 O72]'
_cell_volume [1532.7229]
_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
[
Na Na0 8 0.1787 0.1837 0.5830 1
Na Na1 4 0.0000 0.1235 0.7500 1
Y Y2 8 0.1871 0.4524 0.0735 1
Y Y3 4 0.0000 0.3923 0.2500 1
Si Si4 8 0.0059 0.1726 0.1011 1
Si Si5 8 0.1374 0.3282 0.8984 1
Si Si6 8 0.2337 0.1202 0.2431 1
O O7 8 0.0050 0.3236 0.3776 1
O O8 8 0.0318 0.4036 0.9518 1
O O9 8 0.0596 0.0886 0.1812 1
O O10 8 0.0950 0.1797 0.8845 1
O O11 8 0.1272 0.4026 0.8149 1
O O12 8 0.1588 0.1174 0.4508 1
O O13 8 0.1664 0.1584 0.0567 1
O O14 8 0.2137 0.4953 0.6978 1
O O15 8 0.2284 0.2611 0.2772 1
] | 5.042 | 0.015 | 0.6752 | 0.021 |
MP | Li4WO5 | data_[Li8W2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1554]
_cell_length_b [5.1914]
_cell_length_c [7.8522]
_cell_angle_alpha [108.3783]
_cell_angle_beta [101.6925]
_cell_angle_gamma [101.4321]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4WO5]
_chemical_formula_sum '[Li8 W2 O10]'
_cell_volume [187.3717]
_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 0.2237 0.4037 0.8991 1
Li Li1 2 0.3019 0.6150 0.6087 1
Li Li2 2 0.4330 0.8057 0.3076 1
Li Li3 1 0.0000 0.0000 0.5000 1
Li Li4 1 0.5000 0.0000 0.0000 1
W W5 2 0.1093 0.2156 0.2161 1
O O6 2 0.0518 0.5658 0.3348 1
O O7 2 0.1310 0.8264 0.0415 1
O O8 2 0.2212 0.9904 0.7501 1
O O9 2 0.3345 0.1869 0.4281 1
O O10 2 0.4276 0.3908 0.1549 1
] | 3.889 | 0.0 | 0.6109 | 0.0 |
MP | CoH20Se2(NO7)2 | data_[Co2H40Se4N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
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 [P2_1/c]
_cell_length_a [6.5068]
_cell_length_b [12.7604]
_cell_length_c [9.3864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8633]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoH20Se2(NO7)2]
_chemical_formula_sum '[Co2 H40 Se4 N4 O28]'
_cell_volume [745.8435]
_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
[
Co Co0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0058 0.6843 0.3630 1
H H2 4 0.0527 0.0960 0.2622 1
H H3 4 0.1045 0.6200 0.7498 1
H H4 4 0.1999 0.6707 0.0692 1
H H5 4 0.3203 0.5856 0.7124 1
H H6 4 0.3205 0.1426 0.0212 1
H H7 4 0.3321 0.0556 0.9032 1
H H8 4 0.3760 0.5804 0.1685 1
H H9 4 0.3906 0.7058 0.2308 1
H H10 4 0.4565 0.6794 0.0729 1
Se Se11 4 0.2594 0.1322 0.5868 1
N N12 4 0.3557 0.6592 0.1366 1
O O13 4 0.0324 0.1796 0.6146 1
O O14 4 0.0378 0.6109 0.3417 1
O O15 4 0.1684 0.6070 0.6679 1
O O16 4 0.2067 0.0619 0.4316 1
O O17 4 0.2910 0.0674 0.9959 1
O O18 4 0.3934 0.0559 0.7306 1
O O19 4 0.4235 0.2327 0.5765 1
] | 2.923 | 0.103 | 0.5421 | 0.095 |
MP | V4Zn3(PO4)6 | data_[V4Zn3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4429]
_cell_length_b [7.9894]
_cell_length_c [9.5081]
_cell_angle_alpha [105.7056]
_cell_angle_beta [108.4762]
_cell_angle_gamma [101.1001]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V4Zn3(PO4)6]
_chemical_formula_sum '[V4 Zn3 P6 O24]'
_cell_volume [425.6033]
_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
[
V V0 2 0.0443 0.7150 0.5228 1
V V1 2 0.3884 0.4596 0.1141 1
Zn Zn2 2 0.2838 0.8114 0.2933 1
Zn Zn3 1 0.0000 0.0000 0.0000 1
P P4 2 0.0874 0.5930 0.8338 1
P P5 2 0.2265 0.1455 0.7676 1
P P6 2 0.3966 0.2293 0.3670 1
O O7 2 0.0168 0.1835 0.6588 1
O O8 2 0.0628 0.5431 0.6558 1
O O9 2 0.1059 0.7887 0.9119 1
O O10 2 0.1240 0.5377 0.1630 1
O O11 2 0.2114 0.9460 0.7057 1
O O12 2 0.2276 0.2004 0.9393 1
O O13 2 0.2481 0.2784 0.4598 1
O O14 2 0.2788 0.0337 0.2385 1
O O15 2 0.3054 0.5418 0.9195 1
O O16 2 0.3674 0.7605 0.5076 1
O O17 2 0.4475 0.3601 0.2815 1
O O18 2 0.4545 0.2654 0.7705 1
] | 1.72 | 0.011 | 0.4224 | 0.0164 |
MP | K2Th(CuS2)2 | data_[K4Th2Cu4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Th 1.3000 1.8000 1.0800
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5385]
_cell_length_b [4.0220]
_cell_length_c [7.6224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Th(CuS2)2]
_chemical_formula_sum '[K4 Th2 Cu4 S8]'
_cell_volume [419.0033]
_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 0.1382 0.0000 0.5657 1
Th Th1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.1809 0.5000 0.9884 1
S S3 4 0.0224 0.5000 0.7623 1
S S4 4 0.2024 0.0000 0.1741 1
] | 1.126 | 0.013 | 0.3369 | 0.0188 |
MP | SrTi(OF3)2 | data_[Sr4Ti4O8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
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 [6.1744]
_cell_length_b [10.4584]
_cell_length_c [11.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrTi(OF3)2]
_chemical_formula_sum '[Sr4 Ti4 O8 F24]'
_cell_volume [695.1647]
_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 0.2768 0.7164 0.4456 1
Ti Ti1 4 0.3682 0.0304 0.2518 1
O O2 4 0.0973 0.1810 0.4988 1
O O3 4 0.3244 0.0637 0.9076 1
F F4 4 0.0882 0.1311 0.1990 1
F F5 4 0.2309 0.5850 0.8262 1
F F6 4 0.2403 0.5708 0.6022 1
F F7 4 0.3555 0.0641 0.7002 1
F F8 4 0.4804 0.1478 0.1621 1
F F9 4 0.4978 0.6322 0.1058 1
] | 0.487 | 0.405 | 0.2015 | 0.2569 |
MP | Li7Zr3Nb(TeO6)4 | data_[Li21Zr9Nb3Te12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.2580]
_cell_length_b [5.2580]
_cell_length_c [55.3721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li7Zr3Nb(TeO6)4]
_chemical_formula_sum '[Li21 Zr9 Nb3 Te12 O72]'
_cell_volume [1325.7656]
_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 0.0580 1
Li Li1 3 0.0000 0.0000 0.3077 1
Li Li2 3 0.0000 0.0000 0.4289 1
Li Li3 3 0.0000 0.0000 0.5573 1
Li Li4 3 0.0000 0.0000 0.6783 1
Li Li5 3 0.0000 0.0000 0.8082 1
Li Li6 3 0.0000 0.0000 0.9280 1
Zr Zr7 3 0.0000 0.0000 0.2492 1
Zr Zr8 3 0.0000 0.0000 0.7502 1
Zr Zr9 3 0.0000 0.0000 0.9996 1
Nb Nb10 3 0.0000 0.0000 0.5003 1
Te Te11 3 0.0000 0.0000 0.1260 1
Te Te12 3 0.0000 0.0000 0.3751 1
Te Te13 3 0.0000 0.0000 0.6245 1
Te Te14 3 0.0000 0.0000 0.8743 1
O O15 9 0.0098 0.6288 0.8132 1
O O16 9 0.0208 0.7165 0.6463 1
O O17 9 0.0214 0.7175 0.3968 1
O O18 9 0.0241 0.7194 0.8959 1
O O19 9 0.0431 0.3457 0.2720 1
O O20 9 0.0431 0.3450 0.0224 1
O O21 9 0.0476 0.3442 0.7733 1
O O22 9 0.0669 0.3349 0.5214 1
] | 2.369 | 0.018 | 0.4932 | 0.0243 |
MP | Gd2B(OF)3 | data_[Gd16B8O24F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
B 2.0400 0.8500 0.4100
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 [16.7404]
_cell_length_b [6.2521]
_cell_length_c [8.3911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd2B(OF)3]
_chemical_formula_sum '[Gd16 B8 O24 F24]'
_cell_volume [876.6839]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0551 0.1445 0.6995 1
Gd Gd1 4 0.1901 0.6472 0.8198 1
Gd Gd2 4 0.3258 0.1396 0.9418 1
Gd Gd3 4 0.4307 0.6312 0.8332 1
B B4 4 0.0531 0.6585 0.5405 1
B B5 4 0.3279 0.6520 0.0988 1
O O6 4 0.0080 0.1960 0.4288 1
O O7 4 0.0769 0.5205 0.6633 1
O O8 4 0.0769 0.6481 0.3853 1
O O9 4 0.3035 0.5125 0.9784 1
O O10 4 0.3052 0.6434 0.2550 1
O O11 4 0.3850 0.6943 0.5629 1
F F12 4 0.1503 0.5709 0.0947 1
F F13 4 0.1881 0.2286 0.3212 1
F F14 4 0.2290 0.5706 0.5418 1
F F15 4 0.3534 0.1722 0.2152 1
F F16 4 0.4513 0.1743 0.4901 1
F F17 4 0.4671 0.5238 0.2965 1
] | 2.737 | 0.0 | 0.5266 | 0.0 |
MP | SiAs | data_[Si12As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7329]
_cell_length_b [3.6963]
_cell_length_c [10.2279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiAs]
_chemical_formula_sum '[Si12 As12]'
_cell_volume [620.0783]
_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
[
Si Si0 4 0.0650 0.5000 0.0918 1
Si Si1 4 0.1369 0.0000 0.4098 1
Si Si2 4 0.2311 0.0000 0.2993 1
As As3 4 0.0452 0.5000 0.3141 1
As As4 4 0.1424 0.0000 0.0545 1
As As5 4 0.1760 0.0000 0.6620 1
] | 1.452 | 0.0 | 0.387 | 0.0 |
MP | NaSmSe2 | data_[Na3Sm3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sm 1.1700 1.8500 1.2290
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2336]
_cell_length_b [4.2336]
_cell_length_c [20.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaSmSe2]
_chemical_formula_sum '[Na3 Sm3 Se6]'
_cell_volume [324.9573]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.0000 1
Sm Sm1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2449 1
] | 1.802 | 0.0 | 0.4324 | 0.0 |
MP | K3TlF6 | data_[K12Tl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pn-3]
_cell_length_a [9.2724]
_cell_length_b [9.2724]
_cell_length_c [9.2724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [201]
_chemical_formula_structural [K3TlF6]
_chemical_formula_sum '[K12 Tl4 F24]'
_cell_volume [797.2184]
_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 6 0.0000 0.0000 0.5000 1
K K1 4 0.2500 0.2500 0.2500 1
K K2 2 0.0000 0.0000 0.0000 1
Tl Tl3 4 0.2500 0.2500 0.7500 1
F F4 24 0.0226 0.2921 0.8057 1
] | 3.803 | 0.0 | 0.6054 | 0.0 |
MP | CaP2(H2O3)3 | data_[Ca2P4H12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6616]
_cell_length_b [6.2940]
_cell_length_c [11.9638]
_cell_angle_alpha [92.9924]
_cell_angle_beta [96.6323]
_cell_angle_gamma [114.1910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaP2(H2O3)3]
_chemical_formula_sum '[Ca2 P4 H12 O18]'
_cell_volume [383.9431]
_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 0.0397 0.7729 0.1026 1
P P1 2 0.2647 0.6126 0.3729 1
P P2 2 0.4692 0.7231 0.9028 1
H H3 2 0.0288 0.7040 0.4883 1
H H4 2 0.0547 0.1408 0.3026 1
H H5 2 0.1422 0.1138 0.6933 1
H H6 2 0.3135 0.9349 0.7945 1
H H7 2 0.3550 0.2865 0.5175 1
H H8 2 0.4380 0.5412 0.1958 1
O O9 2 0.0663 0.0025 0.7478 1
O O10 2 0.1215 0.7586 0.4210 1
O O11 2 0.1760 0.3733 0.4192 1
O O12 2 0.2224 0.6026 0.2442 1
O O13 2 0.2388 0.6587 0.9671 1
O O14 2 0.2544 0.1722 0.0335 1
O O15 2 0.4058 0.4839 0.8274 1
O O16 2 0.4289 0.2396 0.5872 1
O O17 2 0.4796 0.9149 0.8186 1
] | 5.533 | 0.001 | 0.6986 | 0.0024 |
MP | RbVSe2 | data_[Rb16V16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.7797]
_cell_length_b [13.9777]
_cell_length_c [25.2571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [RbVSe2]
_chemical_formula_sum '[Rb16 V16 Se32]'
_cell_volume [2040.4456]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 16 0.0000 0.0000 0.3232 1
V V1 8 0.0000 0.0000 0.0000 1
V V2 8 0.0000 0.0000 0.5000 1
Se Se3 32 0.0006 0.1536 0.8026 1
] | 0.048 | 0.0 | 0.0365 | 0.0 |
MP | Hg2P2H4O9 | data_[Hg4P4H8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0446]
_cell_length_b [7.5448]
_cell_length_c [8.1076]
_cell_angle_alpha [84.9139]
_cell_angle_beta [75.1287]
_cell_angle_gamma [73.5711]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg2P2H4O9]
_chemical_formula_sum '[Hg4 P4 H8 O18]'
_cell_volume [399.4226]
_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 0.1893 0.2309 0.5213 1
Hg Hg1 2 0.2637 0.6358 0.7547 1
P P2 2 0.2226 0.5365 0.1881 1
P P3 2 0.3308 0.7955 0.3616 1
H H4 2 0.1666 0.2704 0.0141 1
H H5 2 0.1776 0.1030 0.1445 1
H H6 2 0.2013 0.0296 0.8702 1
H H7 2 0.4169 0.9752 0.7387 1
O O8 2 0.0077 0.4309 0.7276 1
O O9 2 0.1105 0.1632 0.0530 1
O O10 2 0.1644 0.7593 0.5180 1
O O11 2 0.2690 0.4865 0.0005 1
O O12 2 0.2722 0.9750 0.7549 1
O O13 2 0.2758 0.7325 0.1958 1
O O14 2 0.3122 0.0041 0.3225 1
O O15 2 0.3573 0.3902 0.2839 1
O O16 2 0.4539 0.3126 0.6306 1
] | 1.881 | 0.016 | 0.4417 | 0.0221 |
MP | ZrP2(H3O5)2 | data_[Zr2P4H12O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.4658]
_cell_length_b [6.6972]
_cell_length_c [12.5405]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [ZrP2(H3O5)2]
_chemical_formula_sum '[Zr2 P4 H12 O20]'
_cell_volume [452.8683]
_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
[
Zr Zr0 2 0.1976 0.2472 0.8733 1
P P1 2 0.2414 0.7470 0.9414 1
P P2 2 0.3542 0.8249 0.3049 1
H H3 2 0.0011 0.9057 0.5231 1
H H4 2 0.0479 0.3456 0.6006 1
H H5 2 0.1443 0.6604 0.6014 1
H H6 2 0.1544 0.8081 0.7027 1
H H7 2 0.3976 0.2809 0.5473 1
H H8 2 0.4980 0.1402 0.3245 1
O O9 2 0.0672 0.7492 0.0269 1
O O10 2 0.0859 0.7558 0.2708 1
O O11 2 0.1211 0.4164 0.5443 1
O O12 2 0.1927 0.9317 0.8665 1
O O13 2 0.1949 0.5599 0.8701 1
O O14 2 0.2170 0.7864 0.6347 1
O O15 2 0.3413 0.0606 0.3089 1
O O16 2 0.4314 0.7349 0.4218 1
O O17 2 0.4600 0.2571 0.7659 1
O O18 2 0.4874 0.2490 0.9998 1
] | 4.437 | 0.02 | 0.6434 | 0.0264 |
MP | GdNi(BO2)5 | data_[Gd4Ni4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6432]
_cell_length_b [7.6252]
_cell_length_c [12.4417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.3228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [GdNi(BO2)5]
_chemical_formula_sum '[Gd4 Ni4 B20 O40]'
_cell_volume [625.1646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0551 0.1808 0.2383 1
Ni Ni1 4 0.4730 0.5897 0.8717 1
B B2 4 0.0875 0.6752 0.6047 1
B B3 4 0.1547 0.6019 0.9941 1
B B4 4 0.2792 0.0330 0.0568 1
B B5 4 0.3415 0.5751 0.2553 1
B B6 4 0.4778 0.1880 0.9109 1
O O7 4 0.0273 0.7293 0.9809 1
O O8 4 0.0943 0.1071 0.9206 1
O O9 4 0.1162 0.5548 0.8743 1
O O10 4 0.1922 0.7051 0.2276 1
O O11 4 0.2359 0.5292 0.6501 1
O O12 4 0.3123 0.5343 0.1244 1
O O13 4 0.3151 0.0923 0.8004 1
O O14 4 0.3288 0.6242 0.5101 1
O O15 4 0.4225 0.1511 0.4292 1
O O16 4 0.4553 0.1512 0.1379 1
] | 3.132 | 0.0 | 0.5585 | 0.0 |
MP | Y(BiO2)3 | data_[Y6Bi18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1584]
_cell_length_b [10.1584]
_cell_length_c [11.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Y(BiO2)3]
_chemical_formula_sum '[Y6 Bi18 O36]'
_cell_volume [1031.8669]
_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 3 0.0000 0.0000 0.0000 1
Y Y1 3 0.0000 0.0000 0.5000 1
Bi Bi2 18 0.0399 0.2621 0.7093 1
O O3 18 0.0286 0.2056 0.8966 1
O O4 18 0.0288 0.1834 0.3711 1
] | 2.121 | 0.044 | 0.4682 | 0.0492 |
MP | TaTlO3 | data_[Ta16Tl16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.7730]
_cell_length_b [10.7730]
_cell_length_c [10.7730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TaTlO3]
_chemical_formula_sum '[Ta16 Tl16 O48]'
_cell_volume [1250.3031]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 16 0.1250 0.1250 0.6250 1
Tl Tl1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.3147 1
] | 0.656 | 0.004 | 0.2442 | 0.0073 |
MP | FeS2 | data_[Fe2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4383]
_cell_length_b [5.4110]
_cell_length_c [3.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeS2]
_chemical_formula_sum '[Fe2 S4]'
_cell_volume [81.4211]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
S S1 4 0.2060 0.3753 0.0000 1
] | 0.877 | 0.0 | 0.2916 | 0.0 |
MP | Ho2O3 | data_[Ho12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0057]
_cell_length_b [3.4840]
_cell_length_c [8.6143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ho2O3]
_chemical_formula_sum '[Ho12 O18]'
_cell_volume [413.4684]
_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
[
Ho Ho0 4 0.0321 0.0000 0.8139 1
Ho Ho1 4 0.1350 0.5000 0.4880 1
Ho Ho2 4 0.1915 0.5000 0.1372 1
O O3 4 0.0292 0.5000 0.6570 1
O O4 4 0.1278 0.0000 0.2817 1
O O5 4 0.1746 0.0000 0.9695 1
O O6 4 0.2064 0.0000 0.6229 1
O O7 2 0.0000 0.5000 0.0000 1
] | 4.058 | 0.032 | 0.6213 | 0.0383 |
MP | Li3V(PO4)2 | data_[Li9V3P6O24]
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 [P-1]
_cell_length_a [7.1618]
_cell_length_b [8.4495]
_cell_length_c [8.4742]
_cell_angle_alpha [60.2239]
_cell_angle_beta [89.9382]
_cell_angle_gamma [89.5319]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3V(PO4)2]
_chemical_formula_sum '[Li9 V3 P6 O24]'
_cell_volume [445.0808]
_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 2 0.3316 0.9611 0.3453 1
Li Li1 2 0.3357 0.6892 0.9687 1
Li Li2 2 0.3371 0.3430 0.6932 1
Li Li3 2 0.4924 0.3290 0.3367 1
Li Li4 1 0.5000 0.0000 0.0000 1
V V5 2 0.0763 0.6682 0.6664 1
V V6 1 0.0000 0.0000 0.0000 1
P P7 2 0.2333 0.6470 0.3131 1
P P8 2 0.2333 0.0389 0.6505 1
P P9 2 0.2352 0.3102 0.0426 1
O O10 2 0.0688 0.5512 0.2846 1
O O11 2 0.0696 0.1675 0.5547 1
O O12 2 0.0773 0.2693 0.1784 1
O O13 2 0.2010 0.9361 0.8612 1
O O14 2 0.2013 0.8585 0.2025 1
O O15 2 0.2065 0.2007 0.9395 1
O O16 2 0.2483 0.5163 0.8934 1
O O17 2 0.2585 0.8880 0.5957 1
O O18 2 0.2603 0.5961 0.5167 1
O O19 2 0.4128 0.6000 0.2412 1
O O20 2 0.4133 0.1544 0.6070 1
O O21 2 0.4194 0.2449 0.1532 1
] | 1.76 | 0.044 | 0.4273 | 0.0492 |
MP | Li4Cr3Fe3(SnO8)2 | data_[Li4Cr3Fe3Sn2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9666]
_cell_length_b [5.9863]
_cell_length_c [9.7470]
_cell_angle_alpha [89.5265]
_cell_angle_beta [89.6167]
_cell_angle_gamma [60.1084]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Cr3Fe3(SnO8)2]
_chemical_formula_sum '[Li4 Cr3 Fe3 Sn2 O16]'
_cell_volume [301.8145]
_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 0.0002 0.0000 0.5065 1
Li Li1 1 0.0032 0.9992 0.0066 1
Li Li2 1 0.3307 0.3366 0.6053 1
Li Li3 1 0.6600 0.6689 0.1038 1
Cr Cr4 1 0.1680 0.1764 0.2829 1
Cr Cr5 1 0.3430 0.8336 0.7823 1
Cr Cr6 1 0.8315 0.3386 0.7855 1
Fe Fe7 1 0.1733 0.6630 0.2870 1
Fe Fe8 1 0.6606 0.1697 0.2849 1
Fe Fe9 1 0.8346 0.8291 0.7875 1
Sn Sn10 1 0.3366 0.3300 0.0069 1
Sn Sn11 1 0.6706 0.6642 0.5083 1
O O12 1 0.0085 0.0062 0.1937 1
O O13 1 0.0152 0.9950 0.6933 1
O O14 1 0.0323 0.4700 0.1630 1
O O15 1 0.1631 0.1580 0.8992 1
O O16 1 0.1653 0.6781 0.9005 1
O O17 1 0.3223 0.8459 0.4002 1
O O18 1 0.3260 0.3229 0.3928 1
O O19 1 0.4765 0.4858 0.1601 1
O O20 1 0.4789 0.0338 0.1607 1
O O21 1 0.5067 0.9668 0.6638 1
O O22 1 0.5143 0.5211 0.6625 1
O O23 1 0.6490 0.6710 0.8914 1
O O24 1 0.6821 0.1553 0.9002 1
O O25 1 0.8399 0.3216 0.4003 1
O O26 1 0.8430 0.8369 0.4002 1
O O27 1 0.9648 0.5220 0.6626 1
] | 0.468 | 0.028 | 0.1963 | 0.0345 |
MP | Ba3(H6Ir)2 | data_[Ba3H12Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.5346]
_cell_length_b [5.5346]
_cell_length_c [8.9382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3(H6Ir)2]
_chemical_formula_sum '[Ba3 H12 Ir2]'
_cell_volume [237.1135]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.6426 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
H H2 6 0.0548 0.5274 0.1277 1
H H3 6 0.1874 0.3748 0.3486 1
Ir Ir4 2 0.3333 0.6667 0.2410 1
] | 3.154 | 0.0 | 0.5601 | 0.0 |
MP | Fe2S2O17 | data_[Fe4S4O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2733]
_cell_length_b [8.9436]
_cell_length_c [10.8280]
_cell_angle_alpha [67.1705]
_cell_angle_beta [85.9265]
_cell_angle_gamma [83.6823]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe2S2O17]
_chemical_formula_sum '[Fe4 S4 O34]'
_cell_volume [644.9278]
_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 0.2916 0.3051 0.7886 1
Fe Fe1 2 0.3148 0.5692 0.4421 1
S S2 2 0.0187 0.3956 0.3486 1
S S3 2 0.2989 0.8723 0.1530 1
O O4 2 0.0274 0.2868 0.2797 1
O O5 2 0.0567 0.4321 0.7357 1
O O6 2 0.0968 0.6596 0.5241 1
O O7 2 0.1622 0.2043 0.9346 1
O O8 2 0.1951 0.9694 0.7809 1
O O9 2 0.2002 0.1128 0.7049 1
O O10 2 0.2103 0.4150 0.3845 1
O O11 2 0.2167 0.8100 0.0678 1
O O12 2 0.2295 0.4971 0.9944 1
O O13 2 0.2519 0.0478 0.1282 1
O O14 2 0.2534 0.7830 0.2994 1
O O15 2 0.3046 0.9470 0.5093 1
O O16 2 0.3396 0.4902 0.9050 1
O O17 2 0.4188 0.4296 0.6198 1
O O18 2 0.4244 0.8247 0.5614 1
O O19 2 0.4596 0.7794 0.6859 1
O O20 2 0.4886 0.1458 0.8629 1
] | 0.371 | 0.581 | 0.1678 | 0.3261 |
MP | Na3MnCoNiO6 | data_[Na6Mn2Co2Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.6650]
_cell_length_b [3.0293]
_cell_length_c [5.6371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na3MnCoNiO6]
_chemical_formula_sum '[Na6 Mn2 Co2 Ni2 O12]'
_cell_volume [254.6307]
_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 0.0001 0.0000 0.9997 1
Na Na1 2 0.1665 0.5000 0.0018 1
Na Na2 2 0.3320 0.0000 0.9957 1
Mn Mn3 2 0.4998 0.0000 0.5007 1
Co Co4 2 0.1737 0.0000 0.4935 1
Ni Ni5 2 0.3330 0.5000 0.5058 1
O O6 2 0.0723 0.0000 0.6901 1
O O7 2 0.0846 0.5000 0.3067 1
O O8 2 0.2412 0.5000 0.7108 1
O O9 2 0.2488 0.0000 0.2914 1
O O10 2 0.4187 0.0000 0.6983 1
O O11 2 0.4292 0.5000 0.3055 1
] | 0.203 | 0.043 | 0.1094 | 0.0483 |
MP | TaAlO4 | data_[Ta2Al2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.4487]
_cell_length_b [6.5600]
_cell_length_c [3.0139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [TaAlO4]
_chemical_formula_sum '[Ta2 Al2 O8]'
_cell_volume [127.5003]
_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
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.0000 0.5000 0.5000 1
O O2 4 0.0000 0.2016 0.5000 1
O O3 4 0.1918 0.5000 0.0000 1
] | 1.838 | 0.079 | 0.4367 | 0.0775 |
MP | CsNd(WO4)2 | data_[Cs4Nd4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Nd 1.1400 1.8500 1.2765
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0380]
_cell_length_b [11.0082]
_cell_length_c [7.6308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CsNd(WO4)2]
_chemical_formula_sum '[Cs4 Nd4 W8 O32]'
_cell_volume [713.1960]
_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 0.1980 0.7500 1
Nd Nd1 4 0.0000 0.2244 0.2500 1
W W2 8 0.1899 0.4941 0.2188 1
O O3 8 0.0214 0.3939 0.4702 1
O O4 8 0.1374 0.0792 0.1989 1
O O5 8 0.1833 0.4377 0.9355 1
O O6 8 0.2261 0.1550 0.6336 1
] | 3.505 | 0.0 | 0.5855 | 0.0 |
MP | Li2Fe(PO3)4 | data_[Li8Fe4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2367]
_cell_length_b [14.3164]
_cell_length_c [7.4782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Fe(PO3)4]
_chemical_formula_sum '[Li8 Fe4 P16 O48]'
_cell_volume [979.5105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1643 0.3498 0.7102 1
Fe Fe1 4 0.0000 0.1349 0.2500 1
P P2 8 0.1059 0.3370 0.1191 1
P P3 8 0.1378 0.0726 0.6683 1
O O4 8 0.0412 0.3530 0.9264 1
O O5 8 0.1275 0.0320 0.1528 1
O O6 8 0.1484 0.2387 0.1806 1
O O7 8 0.1642 0.1290 0.5060 1
O O8 8 0.2394 0.4073 0.1612 1
O O9 4 0.0000 0.1163 0.7500 1
O O10 4 0.0000 0.3817 0.2500 1
] | 3.945 | 0.025 | 0.6144 | 0.0315 |
MP | TiO2 | data_[Ti16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.7385]
_cell_length_b [2.9818]
_cell_length_c [10.7955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti16 O32]'
_cell_volume [571.0086]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0767 0.2500 0.6952 1
Ti Ti1 4 0.1007 0.2500 0.2177 1
Ti Ti2 4 0.1455 0.7500 0.9765 1
Ti Ti3 4 0.1723 0.7500 0.4975 1
O O4 4 0.0251 0.7500 0.2485 1
O O5 4 0.0651 0.7500 0.5853 1
O O6 4 0.0836 0.2500 0.0267 1
O O7 4 0.1105 0.7500 0.8120 1
O O8 4 0.1410 0.2500 0.3822 1
O O9 4 0.1617 0.7500 0.1689 1
O O10 4 0.1811 0.2500 0.6096 1
O O11 4 0.2232 0.2500 0.9584 1
] | 2.444 | 0.067 | 0.5003 | 0.0682 |
MP | Hg3AsBrO4 | data_[Hg12As4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.7011]
_cell_length_b [8.7011]
_cell_length_c [8.7011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Hg3AsBrO4]
_chemical_formula_sum '[Hg12 As4 Br4 O16]'
_cell_volume [658.7460]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 12 0.0527 0.6063 0.1425 1
As As1 4 0.0171 0.4829 0.5171 1
Br Br2 4 0.2363 0.2363 0.2363 1
O O3 12 0.1021 0.1043 0.8756 1
O O4 4 0.1304 0.3696 0.6304 1
] | 1.844 | 0.018 | 0.4374 | 0.0243 |
MP | Li5Mn2(PO4)3 | data_[Li20Mn8P12O48]
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 [P2_1/c]
_cell_length_a [8.7320]
_cell_length_b [8.8890]
_cell_length_c [15.1942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li5Mn2(PO4)3]
_chemical_formula_sum '[Li20 Mn8 P12 O48]'
_cell_volume [977.2542]
_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 0.0189 0.7254 0.3192 1
Li Li1 4 0.1315 0.6753 0.0356 1
Li Li2 4 0.2784 0.0235 0.8516 1
Li Li3 4 0.3748 0.7250 0.2530 1
Li Li4 4 0.3903 0.0989 0.3085 1
Mn Mn5 4 0.1475 0.0504 0.3940 1
Mn Mn6 4 0.3387 0.0430 0.0963 1
P P7 4 0.0544 0.6071 0.6574 1
P P8 4 0.2549 0.1110 0.6529 1
P P9 4 0.4378 0.7484 0.4935 1
O O10 4 0.0359 0.7400 0.1996 1
O O11 4 0.1278 0.0933 0.6946 1
O O12 4 0.1336 0.0195 0.2429 1
O O13 4 0.1341 0.1077 0.5296 1
O O14 4 0.1370 0.0520 0.9344 1
O O15 4 0.1969 0.6363 0.6269 1
O O16 4 0.2426 0.6846 0.9541 1
O O17 4 0.3555 0.2340 0.1915 1
O O18 4 0.3961 0.5211 0.1978 1
O O19 4 0.4103 0.1331 0.4442 1
O O20 4 0.4275 0.6849 0.3948 1
O O21 4 0.4840 0.6202 0.5741 1
] | 4.11 | 0.039 | 0.6244 | 0.0447 |
MP | CsDy2Cu3Se5 | data_[Cs4Dy8Cu12Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1396]
_cell_length_b [14.6968]
_cell_length_c [17.4312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsDy2Cu3Se5]
_chemical_formula_sum '[Cs4 Dy8 Cu12 Se20]'
_cell_volume [1060.4956]
_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 0.0608 0.7500 1
Dy Dy1 8 0.0000 0.1921 0.0911 1
Cu Cu2 8 0.0000 0.4157 0.0302 1
Cu Cu3 4 0.0000 0.3417 0.7500 1
Se Se4 8 0.0000 0.1677 0.5701 1
Se Se5 8 0.0000 0.4393 0.6120 1
Se Se6 4 0.0000 0.2379 0.2500 1
] | 1.188 | 0.0 | 0.3471 | 0.0 |
MP | Cd3BPO7 | data_[Cd12B4P4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.4949]
_cell_length_b [8.9806]
_cell_length_c [5.1694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Cd3BPO7]
_chemical_formula_sum '[Cd12 B4 P4 O28]'
_cell_volume [626.4913]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0976 0.5893 0.0142 1
Cd Cd1 4 0.1366 0.0964 0.4982 1
Cd Cd2 4 0.2467 0.7614 0.5004 1
B B3 4 0.2269 0.4307 0.4986 1
P P4 4 0.0037 0.2295 0.0228 1
O O5 4 0.0038 0.6133 0.3973 1
O O6 4 0.0094 0.2448 0.3246 1
O O7 4 0.0896 0.8604 0.4402 1
O O8 4 0.0981 0.1445 0.9340 1
O O9 4 0.2180 0.5396 0.6893 1
O O10 4 0.2196 0.4672 0.2368 1
O O11 4 0.2470 0.2834 0.5635 1
] | 2.04 | 0.0 | 0.4595 | 0.0 |
MP | CrN4Cl2O3 | data_[Cr2N8Cl4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
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 [P-1]
_cell_length_a [5.9944]
_cell_length_b [6.9837]
_cell_length_c [10.0821]
_cell_angle_alpha [107.5771]
_cell_angle_beta [96.3264]
_cell_angle_gamma [99.2046]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CrN4Cl2O3]
_chemical_formula_sum '[Cr2 N8 Cl4 O6]'
_cell_volume [391.5067]
_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
[
Cr Cr0 2 0.1373 0.0416 0.1600 1
N N1 2 0.0462 0.6087 0.3698 1
N N2 2 0.0666 0.5094 0.2642 1
N N3 2 0.2675 0.8646 0.1592 1
N N4 2 0.4197 0.2596 0.2658 1
Cl Cl5 2 0.2507 0.9790 0.6540 1
Cl Cl6 2 0.2814 0.3366 0.9689 1
O O7 2 0.0109 0.1183 0.3276 1
O O8 2 0.1556 0.1048 0.9754 1
O O9 2 0.4415 0.6091 0.7433 1
] | 0.631 | 0.714 | 0.2383 | 0.3713 |
MP | LiFeP2O7 | data_[Li2Fe2P4O14]
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]
_cell_length_a [4.9029]
_cell_length_b [8.2366]
_cell_length_c [7.0331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8500]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFeP2O7]
_chemical_formula_sum '[Li2 Fe2 P4 O14]'
_cell_volume [268.7828]
_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 0.1770 0.3615 0.6658 1
Fe Fe1 2 0.2166 0.0020 0.7336 1
P P2 2 0.2148 0.2868 0.0838 1
P P3 2 0.3990 0.6827 0.5236 1
O O4 2 0.0515 0.8296 0.8610 1
O O5 2 0.1395 0.1980 0.8817 1
O O6 2 0.1856 0.5408 0.4827 1
O O7 2 0.2460 0.8470 0.5125 1
O O8 2 0.4018 0.1547 0.2452 1
O O9 2 0.4024 0.4357 0.0842 1
O O10 2 0.4026 0.1814 0.6053 1
] | 1.744 | 0.0 | 0.4253 | 0.0 |
MP | SrC2O5 | data_[Sr4C8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4435]
_cell_length_b [7.6830]
_cell_length_c [6.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrC2O5]
_chemical_formula_sum '[Sr4 C8 O20]'
_cell_volume [499.3578]
_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 0.1903 0.0000 0.0173 1
C C1 4 0.0000 0.3972 0.0000 1
C C2 4 0.0663 0.0000 0.4631 1
O O3 8 0.1068 0.3218 0.9946 1
O O4 4 0.0467 0.0000 0.2634 1
O O5 4 0.1330 0.5000 0.5675 1
O O6 4 0.1768 0.0000 0.6117 1
] | 0.001 | 0.618 | 0.0017 | 0.3392 |
MP | C4(N3O)3 | data_[C16N36O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pna2_1]
_cell_length_a [12.8935]
_cell_length_b [11.6626]
_cell_length_c [6.8073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [C4(N3O)3]
_chemical_formula_sum '[C16 N36 O12]'
_cell_volume [1023.6241]
_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
[
C C0 4 0.0969 0.0602 0.8232 1
C C1 4 0.1305 0.7073 0.9452 1
C C2 4 0.2344 0.1304 0.6478 1
C C3 4 0.2386 0.5340 0.4389 1
N N4 4 0.0072 0.9525 0.3450 1
N N5 4 0.0526 0.6830 0.0671 1
N N6 4 0.1180 0.7594 0.7676 1
N N7 4 0.1268 0.3427 0.0501 1
N N8 4 0.1297 0.1197 0.6630 1
N N9 4 0.1585 0.0134 0.9639 1
N N10 4 0.1744 0.4941 0.5811 1
N N11 4 0.1964 0.5907 0.2829 1
N N12 4 0.2341 0.6855 0.9823 1
O O13 4 0.0540 0.3937 0.9672 1
O O14 4 0.1097 0.2777 0.1946 1
O O15 4 0.2187 0.3554 0.9902 1
] | 0.271 | 1.139 | 0.1347 | 0.4891 |
MP | Sr7Mg8(P4O15)3 | data_[Sr28Mg32P48O180]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
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 [11.8426]
_cell_length_b [43.4475]
_cell_length_c [7.3067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr7Mg8(P4O15)3]
_chemical_formula_sum '[Sr28 Mg32 P48 O180]'
_cell_volume [3759.4897]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2091 0.9447 0.2516 1
Sr Sr1 8 0.2112 0.2778 0.2543 1
Sr Sr2 8 0.2117 0.3890 0.2529 1
Sr Sr3 4 0.0000 0.3334 0.0000 1
Mg Mg4 4 0.0000 0.1089 0.0000 1
Mg Mg5 4 0.0000 0.1104 0.5000 1
Mg Mg6 4 0.0000 0.2218 0.5000 1
Mg Mg7 4 0.0000 0.2243 0.0000 1
Mg Mg8 4 0.0000 0.3334 0.5000 1
Mg Mg9 4 0.0000 0.4439 0.0000 1
Mg Mg10 4 0.0000 0.4448 0.5000 1
Mg Mg11 2 0.0000 0.0000 0.0000 1
Mg Mg12 2 0.0000 0.0000 0.5000 1
P P13 8 0.0706 0.2691 0.7406 1
P P14 8 0.0707 0.0633 0.7499 1
P P15 8 0.0708 0.3978 0.7411 1
P P16 8 0.1892 0.1667 0.0311 1
P P17 8 0.1995 0.1665 0.4645 1
P P18 4 0.1999 0.5000 0.0330 1
P P19 4 0.2003 0.5000 0.4664 1
O O20 8 0.0050 0.3670 0.7185 1
O O21 8 0.0052 0.2998 0.7185 1
O O22 8 0.0080 0.0315 0.7501 1
O O23 8 0.0215 0.4248 0.2520 1
O O24 8 0.0219 0.2422 0.2534 1
O O25 8 0.0230 0.0900 0.2513 1
O O26 8 0.1274 0.8630 0.9837 1
O O27 8 0.1280 0.1965 0.9836 1
O O28 8 0.1346 0.7340 0.9230 1
O O29 8 0.1348 0.4007 0.9232 1
O O30 8 0.1358 0.1372 0.5200 1
O O31 8 0.1359 0.1957 0.5204 1
O O32 8 0.1364 0.5293 0.9786 1
O O33 8 0.1367 0.5292 0.5210 1
O O34 8 0.1392 0.9308 0.9248 1
O O35 8 0.1393 0.9309 0.5755 1
O O36 8 0.1448 0.4051 0.5747 1
O O37 8 0.1448 0.2617 0.5747 1
O O38 8 0.1806 0.3334 0.4559 1
O O39 8 0.1970 0.6666 0.0666 1
O O40 8 0.2159 0.1666 0.2468 1
O O41 4 0.1795 0.0000 0.4526 1
O O42 4 0.1798 0.0000 0.0471 1
O O43 4 0.2158 0.5000 0.2498 1
] | 5.109 | 0.015 | 0.6785 | 0.021 |
MP | U(IO4)2 | data_[U2I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.2659]
_cell_length_b [16.6313]
_cell_length_c [5.7988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [U(IO4)2]
_chemical_formula_sum '[U2 I4 O16]'
_cell_volume [370.8197]
_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
[
U U0 2 0.5000 0.0000 0.5000 1
I I1 4 0.0964 0.6611 0.2849 1
O O2 4 0.0436 0.2282 0.4878 1
O O3 4 0.0753 0.5634 0.1112 1
O O4 4 0.3303 0.5579 0.7046 1
O O5 4 0.3414 0.1291 0.2509 1
] | 2.052 | 0.0 | 0.4608 | 0.0 |
MP | Cs2KTmCl6 | data_[Cs8K4Tm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2774]
_cell_length_b [11.2774]
_cell_length_c [11.2774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KTmCl6]
_chemical_formula_sum '[Cs8 K4 Tm4 Cl24]'
_cell_volume [1434.2653]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Tm Tm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2310 1
] | 5.232 | 0.0 | 0.6845 | 0.0 |
MP | Ba3Al2Ga2(FeO6)2 | data_[Ba6Al4Ga4Fe4O24]
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
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [9.3168]
_cell_length_b [9.0947]
_cell_length_c [9.3464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba3Al2Ga2(FeO6)2]
_chemical_formula_sum '[Ba6 Al4 Ga4 Fe4 O24]'
_cell_volume [688.9830]
_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 0.0072 0.7432 0.0108 1
Ba Ba1 2 0.3337 0.7353 0.6584 1
Ba Ba2 2 0.3409 0.2384 0.6710 1
Al Al3 2 0.0065 0.4351 0.6721 1
Al Al4 2 0.3218 0.0424 0.3292 1
Ga Ga5 2 0.0029 0.0408 0.6609 1
Ga Ga6 2 0.3308 0.5401 0.0055 1
Fe Fe7 2 0.3304 0.9442 0.0033 1
Fe Fe8 2 0.3422 0.4351 0.3486 1
O O9 2 0.0298 0.2426 0.6798 1
O O10 2 0.1054 0.5000 0.5628 1
O O11 2 0.1093 0.4935 0.8819 1
O O12 2 0.1197 0.4986 0.2359 1
O O13 2 0.2077 0.9728 0.4195 1
O O14 2 0.2171 0.9689 0.7718 1
O O15 2 0.2204 0.0204 0.1118 1
O O16 2 0.3331 0.7415 0.0463 1
O O17 2 0.3406 0.2323 0.3708 1
O O18 2 0.4456 0.4699 0.2207 1
O O19 2 0.4456 0.5043 0.8942 1
O O20 2 0.4694 0.4827 0.5750 1
] | 3.218 | 0.015 | 0.565 | 0.021 |
MP | Cu2NiTeO6 | data_[Cu16Ni8Te8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [9.6437]
_cell_length_b [9.6560]
_cell_length_c [9.6919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [Cu2NiTeO6]
_chemical_formula_sum '[Cu16 Ni8 Te8 O48]'
_cell_volume [902.5031]
_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
[
Cu Cu0 4 0.0000 0.2500 0.0303 1
Cu Cu1 4 0.0000 0.2500 0.5271 1
Cu Cu2 4 0.0292 0.0000 0.7500 1
Cu Cu3 4 0.2500 0.4716 0.5000 1
Ni Ni4 4 0.0387 0.5000 0.2500 1
Ni Ni5 4 0.2500 0.0404 0.0000 1
Te Te6 8 0.2476 0.2488 0.7513 1
O O7 8 0.1023 0.3692 0.6681 1
O O8 8 0.1084 0.1267 0.1652 1
O O9 8 0.1245 0.3337 0.3909 1
O O10 8 0.1272 0.8254 0.6050 1
O O11 8 0.1730 0.1039 0.6321 1
O O12 8 0.1756 0.3952 0.1300 1
] | 0.272 | 0.038 | 0.1351 | 0.0438 |
MP | BiOF | data_[Bi4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3766]
_cell_length_b [3.7916]
_cell_length_c [7.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BiOF]
_chemical_formula_sum '[Bi4 O4 F4]'
_cell_volume [178.6431]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.2198 0.2500 0.0864 1
O O1 4 0.1371 0.7500 0.9317 1
F F2 4 0.0428 0.7500 0.3392 1
] | 3.354 | 0.034 | 0.5749 | 0.0402 |
MP | MoWSe3S | data_[Mo2W2Se6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2913]
_cell_length_b [3.2913]
_cell_length_c [36.9416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoWSe3S]
_chemical_formula_sum '[Mo2 W2 Se6 S2]'
_cell_volume [346.5541]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.0934 1
Mo Mo1 1 0.0000 0.0000 0.4709 1
W W2 1 0.3333 0.6667 0.2814 1
W W3 1 0.3333 0.6667 0.6572 1
Se Se4 1 0.0000 0.0000 0.2355 1
Se Se5 1 0.0000 0.0000 0.3273 1
Se Se6 1 0.0000 0.0000 0.6113 1
Se Se7 1 0.0000 0.0000 0.7030 1
Se Se8 1 0.3333 0.6667 0.0478 1
Se Se9 1 0.3333 0.6667 0.1391 1
S S10 1 0.3333 0.6667 0.4294 1
S S11 1 0.3333 0.6667 0.5124 1
] | 0.309 | 0.113 | 0.1478 | 0.1019 |
MP | SrO | data_[Sr1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1417]
_cell_length_b [3.1417]
_cell_length_c [3.1417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrO]
_chemical_formula_sum '[Sr1 O1]'
_cell_volume [31.0096]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
O O1 1 0.5000 0.5000 0.5000 1
] | 2.743 | 0.415 | 0.5271 | 0.2612 |
MP | Cs2ZnI4 | data_[Cs8Zn4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1070]
_cell_length_b [8.5664]
_cell_length_c [14.8764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2ZnI4]
_chemical_formula_sum '[Cs8 Zn4 I16]'
_cell_volume [1415.4494]
_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 0.0236 0.2500 0.6676 1
Cs Cs1 4 0.1316 0.7500 0.8964 1
Zn Zn2 4 0.2358 0.7500 0.5775 1
I I3 8 0.1735 0.5029 0.1541 1
I I4 4 0.0012 0.2500 0.4021 1
I I5 4 0.1890 0.2500 0.9089 1
] | 3.179 | 0.001 | 0.562 | 0.0024 |
MP | KLaMoO5 | data_[K2La2Mo2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
La 1.1000 1.9500 1.1720
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.8682]
_cell_length_b [5.8682]
_cell_length_c [8.1582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KLaMoO5]
_chemical_formula_sum '[K2 La2 Mo2 O10]'
_cell_volume [280.9366]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
La La1 2 0.0000 0.0000 0.5000 1
Mo Mo2 2 0.0000 0.5000 0.7414 1
O O3 8 0.2201 0.2799 0.6729 1
O O4 2 0.0000 0.5000 0.9602 1
] | 3.256 | 0.036 | 0.5678 | 0.042 |
MP | TlMoPO6 | data_[Tl16Mo16P16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [11.0882]
_cell_length_b [12.8256]
_cell_length_c [15.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TlMoPO6]
_chemical_formula_sum '[Tl16 Mo16 P16 O96]'
_cell_volume [2275.0053]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 16 0.0420 0.2500 0.7500 1
Mo Mo1 16 0.0000 0.2176 0.0000 1
P P2 16 0.0000 0.0000 0.1318 1
O O3 32 0.0553 0.1967 0.5740 1
O O4 32 0.0641 0.0836 0.9203 1
O O5 32 0.0917 0.0564 0.1917 1
] | 2.856 | 0.0 | 0.5366 | 0.0 |
MP | CeTl(PS3)2 | data_[Ce4Tl4P8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.1887]
_cell_length_b [7.5466]
_cell_length_c [11.4717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeTl(PS3)2]
_chemical_formula_sum '[Ce4 Tl4 P8 S24]'
_cell_volume [994.8805]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.3523 0.6065 0.0978 1
Tl Tl1 4 0.1267 0.0910 0.8744 1
P P2 4 0.2122 0.6217 0.7713 1
P P3 4 0.3279 0.1004 0.2551 1
S S4 4 0.1188 0.5270 0.8725 1
S S5 4 0.1330 0.7109 0.5966 1
S S6 4 0.2244 0.2129 0.6449 1
S S7 4 0.3282 0.6924 0.3663 1
S S8 4 0.4103 0.1854 0.4319 1
S S9 4 0.4450 0.5176 0.6861 1
] | 0.289 | 0.0 | 0.141 | 0.0 |
MP | Na3AlP3NO9 | data_[Na12Al4P12N4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.4068]
_cell_length_b [9.4068]
_cell_length_c [9.4068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Na3AlP3NO9]
_chemical_formula_sum '[Na12 Al4 P12 N4 O36]'
_cell_volume [832.3754]
_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 0.0507 0.5507 0.9493 1
Na Na1 4 0.1414 0.3586 0.6414 1
Na Na2 4 0.2402 0.2402 0.2402 1
Al Al3 4 0.1675 0.8325 0.3325 1
P P4 12 0.0108 0.1714 0.9216 1
N N5 4 0.0574 0.0574 0.0574 1
O O6 12 0.0144 0.4079 0.2178 1
O O7 12 0.0596 0.5890 0.6975 1
O O8 12 0.1205 0.6505 0.2541 1
] | 5.152 | 0.0 | 0.6806 | 0.0 |
MP | WSeS | data_[W4Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2543]
_cell_length_b [3.2543]
_cell_length_c [36.8940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [WSeS]
_chemical_formula_sum '[W4 Se4 S4]'
_cell_volume [338.3827]
_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 2 0.3333 0.6667 0.0939 1
W W1 2 0.3333 0.6667 0.7182 1
Se Se2 2 0.3333 0.6667 0.3281 1
Se Se3 2 0.3333 0.6667 0.2356 1
S S4 2 0.3333 0.6667 0.9480 1
S S5 2 0.3333 0.6667 0.8641 1
] | 0.762 | 0.014 | 0.2679 | 0.0199 |
MP | KNa2Y(Si2O5)3 | data_[K4Na8Y4Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [8.6535]
_cell_length_b [15.1329]
_cell_length_c [10.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [KNa2Y(Si2O5)3]
_chemical_formula_sum '[K4 Na8 Y4 Si24 O60]'
_cell_volume [1407.8061]
_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 0.2500 0.1800 1
Na Na1 8 0.2500 0.0066 0.7500 1
Y Y2 4 0.0000 0.0000 0.0000 1
Si Si3 16 0.1720 0.1459 0.4701 1
Si Si4 8 0.0000 0.1500 0.7159 1
O O5 16 0.1525 0.1389 0.6227 1
O O6 16 0.1911 0.0864 0.0832 1
O O7 8 0.0000 0.0726 0.8167 1
O O8 8 0.0000 0.1212 0.4090 1
O O9 8 0.2059 0.2500 0.4307 1
O O10 4 0.0000 0.2500 0.7750 1
] | 4.902 | 0.0 | 0.6682 | 0.0 |
MP | Rb3Sb2Br9 | data_[Rb12Sb8Br36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.0004]
_cell_length_b [7.9456]
_cell_length_c [24.0442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Sb2Br9]
_chemical_formula_sum '[Rb12 Sb8 Br36]'
_cell_volume [2180.6426]
_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 0.2423 0.5157 0.7651 1
Rb Rb1 4 0.2525 0.0023 0.9254 1
Rb Rb2 4 0.2559 0.5129 0.0964 1
Sb Sb3 4 0.0079 0.5006 0.8446 1
Sb Sb4 4 0.4904 0.0052 0.1571 1
Br Br5 4 0.0211 0.7068 0.9371 1
Br Br6 4 0.0234 0.7238 0.6020 1
Br Br7 4 0.0304 0.7018 0.2751 1
Br Br8 4 0.2445 0.0402 0.4209 1
Br Br9 4 0.2503 0.0647 0.7475 1
Br Br10 4 0.2559 0.0508 0.0787 1
Br Br11 4 0.4642 0.6911 0.7552 1
Br Br12 4 0.4727 0.7295 0.0854 1
Br Br13 4 0.4804 0.7095 0.4220 1
] | 2.149 | 0.0 | 0.4711 | 0.0 |
MP | Li3Mn2CoO6 | data_[Li12Mn8Co4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.2877]
_cell_length_b [8.6925]
_cell_length_c [9.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3Mn2CoO6]
_chemical_formula_sum '[Li12 Mn8 Co4 O24]'
_cell_volume [448.0670]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2222 0.0829 0.9940 1
Li Li1 4 0.2500 0.2500 0.5000 1
Mn Mn2 4 0.0000 0.0805 0.2500 1
Mn Mn3 4 0.0000 0.4134 0.2500 1
Co Co4 4 0.0000 0.2503 0.7500 1
O O5 8 0.1070 0.2465 0.1341 1
O O6 8 0.1172 0.0739 0.6323 1
O O7 8 0.1580 0.4245 0.6435 1
] | 0.809 | 0.026 | 0.2778 | 0.0325 |
MP | Sb2RuC6(OF2)6 | data_[Sb4Ru2C12O12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [8.4496]
_cell_length_b [8.4496]
_cell_length_c [12.6714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Sb2RuC6(OF2)6]
_chemical_formula_sum '[Sb4 Ru2 C12 O12 F24]'
_cell_volume [904.6831]
_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
[
Sb Sb0 4 0.0000 0.5000 0.2500 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
C C2 8 0.1290 0.7992 0.0000 1
C C3 4 0.0000 0.0000 0.1587 1
O O4 8 0.1853 0.7002 0.5000 1
O O5 4 0.0000 0.0000 0.2484 1
F F6 16 0.1070 0.3810 0.1419 1
F F7 8 0.1603 0.6603 0.2500 1
] | 4.765 | 0.091 | 0.6611 | 0.0864 |
MP | Sb2(SeO4)3 | data_[Sb8Se12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2727]
_cell_length_b [9.7588]
_cell_length_c [15.7669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4765]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2(SeO4)3]
_chemical_formula_sum '[Sb8 Se12 O48]'
_cell_volume [1176.1580]
_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
[
Sb Sb0 4 0.1295 0.5312 0.3818 1
Sb Sb1 4 0.3676 0.5350 0.1141 1
Se Se2 4 0.0327 0.1197 0.6436 1
Se Se3 4 0.2537 0.6246 0.6531 1
Se Se4 4 0.4544 0.2474 0.9936 1
O O5 4 0.0406 0.2255 0.1918 1
O O6 4 0.1150 0.0013 0.7382 1
O O7 4 0.1252 0.5790 0.6931 1
O O8 4 0.1441 0.6020 0.5254 1
O O9 4 0.1527 0.1156 0.5943 1
O O10 4 0.1783 0.5793 0.9469 1
O O11 4 0.2557 0.1792 0.9466 1
O O12 4 0.3001 0.7079 0.1806 1
O O13 4 0.3912 0.6274 0.4411 1
O O14 4 0.4365 0.5288 0.7144 1
O O15 4 0.4585 0.1908 0.3946 1
O O16 4 0.4929 0.1259 0.5763 1
] | 2.076 | 0.087 | 0.4634 | 0.0835 |
MP | AuBrF6 | data_[Au2Br2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6035]
_cell_length_b [5.7903]
_cell_length_c [9.0349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7618]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [AuBrF6]
_chemical_formula_sum '[Au2 Br2 F12]'
_cell_volume [286.9955]
_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
[
Au Au0 2 0.2635 0.7445 0.0948 1
Br Br1 2 0.4525 0.7589 0.6736 1
F F2 2 0.1774 0.5500 0.9172 1
F F3 2 0.1957 0.5918 0.5813 1
F F4 2 0.2385 0.4709 0.2291 1
F F5 2 0.2857 0.0103 0.9676 1
F F6 2 0.2897 0.0240 0.6228 1
F F7 2 0.3456 0.9396 0.2836 1
] | 1.948 | 0.0 | 0.4493 | 0.0 |
MP | MnZn4O5 | data_[Mn2Zn8O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3097]
_cell_length_b [3.3097]
_cell_length_c [26.8308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MnZn4O5]
_chemical_formula_sum '[Mn2 Zn8 O10]'
_cell_volume [254.5369]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.6989 1
Mn Mn1 1 0.0000 0.0000 0.9018 1
Zn Zn2 1 0.0000 0.0000 0.1022 1
Zn Zn3 1 0.0000 0.0000 0.3005 1
Zn Zn4 1 0.0000 0.0000 0.4988 1
Zn Zn5 1 0.6667 0.3333 0.0038 1
Zn Zn6 1 0.6667 0.3333 0.2012 1
Zn Zn7 1 0.6667 0.3333 0.3999 1
Zn Zn8 1 0.6667 0.3333 0.5971 1
Zn Zn9 1 0.6667 0.3333 0.8004 1
O O10 1 0.0000 0.0000 0.1774 1
O O11 1 0.0000 0.0000 0.3760 1
O O12 1 0.0000 0.0000 0.5739 1
O O13 1 0.0000 0.0000 0.7772 1
O O14 1 0.0000 0.0000 0.9802 1
O O15 1 0.6667 0.3333 0.0787 1
O O16 1 0.6667 0.3333 0.2765 1
O O17 1 0.6667 0.3333 0.4753 1
O O18 1 0.6667 0.3333 0.6717 1
O O19 1 0.6667 0.3333 0.8746 1
] | 0.039 | 0.018 | 0.031 | 0.0243 |
MP | Tl2Cl3 | data_[Tl64Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.1212]
_cell_length_b [25.2138]
_cell_length_c [15.1963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tl2Cl3]
_chemical_formula_sum '[Tl64 Cl96]'
_cell_volume [5027.4497]
_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
[
Tl Tl0 8 0.0756 0.0569 0.6197 1
Tl Tl1 8 0.0760 0.6567 0.6725 1
Tl Tl2 8 0.0824 0.6612 0.1432 1
Tl Tl3 8 0.0905 0.0257 0.1391 1
Tl Tl4 8 0.2293 0.1595 0.3954 1
Tl Tl5 8 0.2433 0.6644 0.4202 1
Tl Tl6 8 0.2477 0.5043 0.3912 1
Tl Tl7 4 0.0766 0.2500 0.6298 1
Tl Tl8 4 0.0879 0.2500 0.1309 1
Cl Cl9 8 0.0157 0.1735 0.5218 1
Cl Cl10 8 0.0824 0.0540 0.3733 1
Cl Cl11 8 0.0874 0.0625 0.9091 1
Cl Cl12 8 0.0968 0.1493 0.1420 1
Cl Cl13 8 0.1305 0.1726 0.7344 1
Cl Cl14 8 0.1572 0.5717 0.2781 1
Cl Cl15 8 0.1647 0.5466 0.7648 1
Cl Cl16 8 0.1654 0.5560 0.5206 1
Cl Cl17 8 0.1865 0.5652 0.0146 1
Cl Cl18 4 0.0594 0.2500 0.9572 1
Cl Cl19 4 0.0971 0.2500 0.3113 1
Cl Cl20 4 0.1088 0.7500 0.2950 1
Cl Cl21 4 0.1106 0.7500 0.8321 1
Cl Cl22 4 0.2115 0.7500 0.5927 1
Cl Cl23 4 0.2431 0.7500 0.0494 1
] | 1.861 | 0.0 | 0.4394 | 0.0 |
MP | AgAuS2 | data_[Ag2Au2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pccm]
_cell_length_a [4.8904]
_cell_length_b [5.5799]
_cell_length_c [7.9333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [49]
_chemical_formula_structural [AgAuS2]
_chemical_formula_sum '[Ag2 Au2 S4]'
_cell_volume [216.4857]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 2 0.0000 0.0000 0.2500 1
Au Au1 2 0.5000 0.5000 0.0000 1
S S2 4 0.3259 0.1152 0.0000 1
] | 0.22 | 0.132 | 0.116 | 0.1146 |
MP | LaV3TeO15 | data_[La6V18Te6O90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [9.5471]
_cell_length_b [9.5471]
_cell_length_c [24.2981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [LaV3TeO15]
_chemical_formula_sum '[La6 V18 Te6 O90]'
_cell_volume [1917.9788]
_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
[
La La0 6 0.0000 0.0000 0.2311 1
V V1 18 0.1039 0.3649 0.5232 1
Te Te2 6 0.0000 0.0000 0.4555 1
O O3 18 0.0005 0.1858 0.8012 1
O O4 18 0.0132 0.1630 0.6478 1
O O5 18 0.0156 0.2627 0.2093 1
O O6 18 0.0747 0.8880 0.5031 1
O O7 18 0.1929 0.0792 0.4101 1
] | 0.03 | 0.287 | 0.0252 | 0.2024 |
MP | Sm3Re2O9 | data_[Sm6Re4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5611]
_cell_length_b [6.8813]
_cell_length_c [10.9424]
_cell_angle_alpha [76.7537]
_cell_angle_beta [75.4836]
_cell_angle_gamma [68.7173]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm3Re2O9]
_chemical_formula_sum '[Sm6 Re4 O18]'
_cell_volume [373.2651]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0135 0.2099 0.2690 1
Sm Sm1 2 0.2333 0.1523 0.8843 1
Sm Sm2 2 0.3000 0.6053 0.3697 1
Re Re3 2 0.3455 0.1269 0.5677 1
Re Re4 2 0.4800 0.6133 0.9067 1
O O5 2 0.0576 0.1168 0.7210 1
O O6 2 0.0720 0.2079 0.4744 1
O O7 2 0.1280 0.8124 0.9402 1
O O8 2 0.1868 0.4931 0.2020 1
O O9 2 0.2902 0.4222 0.5766 1
O O10 2 0.3413 0.4728 0.8188 1
O O11 2 0.3946 0.1671 0.0728 1
O O12 2 0.4037 0.8103 0.5983 1
O O13 2 0.4135 0.9234 0.3119 1
] | 0.059 | 0.012 | 0.0429 | 0.0176 |
MP | Cs3LiI4 | data_[Cs6Li2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.2095]
_cell_length_b [9.3686]
_cell_length_c [17.4413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs3LiI4]
_chemical_formula_sum '[Cs6 Li2 I8]'
_cell_volume [842.4503]
_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 2 0.2871 0.2500 0.5446 1
Cs Cs1 2 0.3796 0.7500 0.7392 1
Cs Cs2 2 0.5000 0.0000 0.0000 1
Li Li3 2 0.1225 0.7500 0.2602 1
I I4 4 0.1676 0.5064 0.3608 1
I I5 2 0.0433 0.2500 0.0930 1
I I6 2 0.4118 0.2500 0.8124 1
] | 3.987 | 0.018 | 0.617 | 0.0243 |
MP | Mg3WO6 | data_[Mg6W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.1696]
_cell_length_b [5.3595]
_cell_length_c [9.2580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Mg3WO6]
_chemical_formula_sum '[Mg6 W2 O12]'
_cell_volume [213.3919]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.2716 0.0513 0.2621 1
Mg Mg1 2 0.5000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1042 0.0754 0.7356 1
O O4 4 0.2527 0.6976 0.5835 1
O O5 4 0.3703 0.1780 0.5568 1
] | 3.666 | 0.037 | 0.5964 | 0.0429 |
MP | SmF3 | data_[Sm4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6791]
_cell_length_b [7.1011]
_cell_length_c [4.4603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmF3]
_chemical_formula_sum '[Sm4 F12]'
_cell_volume [211.5453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1318 0.7500 0.5648 1
F F1 8 0.1641 0.0641 0.3868 1
F F2 4 0.0196 0.2500 0.9209 1
] | 7.73 | 0.0 | 0.7837 | 0.0 |
MP | Nb2Hg3S(O2F5)2 | data_[Nb16Hg24S8O32F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Hg 2.0000 1.5000 1.2450
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 [Fdd2]
_cell_length_a [16.0301]
_cell_length_b [18.6956]
_cell_length_c [9.4921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Nb2Hg3S(O2F5)2]
_chemical_formula_sum '[Nb16 Hg24 S8 O32 F80]'
_cell_volume [2844.6944]
_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
[
Nb Nb0 16 0.0601 0.3071 0.9930 1
Hg Hg1 16 0.1153 0.0996 0.2142 1
Hg Hg2 8 0.0000 0.0000 0.2515 1
S S3 8 0.0000 0.0000 0.8549 1
O O4 16 0.0408 0.4462 0.4445 1
O O5 16 0.0618 0.0354 0.7577 1
F F6 16 0.0418 0.2043 0.0062 1
F F7 16 0.0581 0.1812 0.4795 1
F F8 16 0.0624 0.3127 0.1968 1
F F9 16 0.0744 0.3040 0.7927 1
F F10 16 0.0772 0.4088 0.9864 1
] | 2.351 | 0.0 | 0.4915 | 0.0 |
MP | SrLaTiFeO6 | data_[Sr4La4Ti4Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.8981]
_cell_length_b [7.8981]
_cell_length_c [7.8981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [SrLaTiFeO6]
_chemical_formula_sum '[Sr4 La4 Ti4 Fe4 O24]'
_cell_volume [492.6830]
_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 0.0000 0.0000 0.0000 1
La La1 4 0.0000 0.0000 0.5000 1
Ti Ti2 4 0.2500 0.2500 0.2500 1
Fe Fe3 4 0.2500 0.2500 0.7500 1
O O4 24 0.0028 0.2500 0.2500 1
] | 1.767 | 0.044 | 0.4281 | 0.0492 |
MP | Sm2WO6 | data_[Sm16W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6541]
_cell_length_b [11.3688]
_cell_length_c [5.5226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm2WO6]
_chemical_formula_sum '[Sm16 W8 O48]'
_cell_volume [998.4302]
_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
[
Sm Sm0 8 0.1726 0.1150 0.3845 1
Sm Sm1 4 0.0000 0.1074 0.7500 1
Sm Sm2 4 0.0000 0.3678 0.2500 1
W W3 8 0.1525 0.3524 0.9349 1
O O4 8 0.0774 0.2384 0.0794 1
O O5 8 0.0788 0.4650 0.9777 1
O O6 8 0.0921 0.0149 0.5785 1
O O7 8 0.1034 0.2783 0.6226 1
O O8 8 0.2313 0.4479 0.8537 1
O O9 8 0.2318 0.2957 0.2324 1
] | 2.967 | 0.036 | 0.5456 | 0.042 |
MP | KV4Ag11O16 | data_[K4V16Ag44O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.5350]
_cell_length_b [17.2244]
_cell_length_c [10.7779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KV4Ag11O16]
_chemical_formula_sum '[K4 V16 Ag44 O64]'
_cell_volume [1955.7649]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.0000 1
V V1 8 0.0007 0.2354 0.9825 1
V V2 8 0.2419 0.0019 0.7341 1
Ag Ag3 8 0.0247 0.1358 0.2761 1
Ag Ag4 8 0.0313 0.6344 0.7902 1
Ag Ag5 8 0.2133 0.6231 0.9895 1
Ag Ag6 8 0.2146 0.1212 0.4743 1
Ag Ag7 8 0.2479 0.2451 0.7603 1
Ag Ag8 4 0.0000 0.0000 0.5000 1
O O9 8 0.0814 0.6709 0.4261 1
O O10 8 0.0816 0.0007 0.6827 1
O O11 8 0.0881 0.2023 0.5826 1
O O12 8 0.1074 0.7111 0.1162 1
O O13 8 0.1080 0.1844 0.8878 1
O O14 8 0.1794 0.0801 0.1764 1
O O15 8 0.1809 0.5840 0.6755 1
O O16 8 0.2408 0.0025 0.8971 1
] | 0.924 | 0.01 | 0.3007 | 0.0152 |
MP | RbNa3Li12Ti4O16 | data_[Rb2Na6Li24Ti8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [11.3851]
_cell_length_b [11.3851]
_cell_length_c [6.5960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [RbNa3Li12Ti4O16]
_chemical_formula_sum '[Rb2 Na6 Li24 Ti8 O32]'
_cell_volume [854.9769]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.0000 0.0000 1
Na Na1 4 0.0000 0.5000 0.2500 1
Na Na2 2 0.0000 0.0000 0.5000 1
Li Li3 16 0.0972 0.7700 0.2468 1
Li Li4 8 0.0814 0.2789 0.0000 1
Ti Ti5 8 0.0805 0.2773 0.5000 1
O O6 16 0.0862 0.1882 0.2678 1
O O7 8 0.0715 0.6674 0.5000 1
O O8 8 0.0934 0.6774 0.0000 1
] | 4.423 | 0.0 | 0.6426 | 0.0 |
MP | K2YAuCl6 | data_[K8Y4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.7448]
_cell_length_b [10.7448]
_cell_length_c [10.7448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2YAuCl6]
_chemical_formula_sum '[K8 Y4 Au4 Cl24]'
_cell_volume [1240.4984]
_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
Y Y1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2452 1
] | 2.273 | 0.139 | 0.4838 | 0.1192 |
MP | KO3 | data_[K2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1484]
_cell_length_b [5.8848]
_cell_length_c [6.4076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [KO3]
_chemical_formula_sum '[K2 O6]'
_cell_volume [156.4281]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.4895 1
O O1 4 0.0000 0.1950 0.0837 1
O O2 2 0.0000 0.0000 0.9675 1
] | 0.87 | 0.08 | 0.2902 | 0.0783 |
MP | Na5B(SO4)4 | data_[Na40B8S32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [10.9703]
_cell_length_b [14.1218]
_cell_length_c [18.5303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na5B(SO4)4]
_chemical_formula_sum '[Na40 B8 S32 O128]'
_cell_volume [2870.7343]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0030 0.2399 0.7802 1
Na Na1 4 0.0030 0.8713 0.5854 1
Na Na2 4 0.0139 0.6463 0.6357 1
Na Na3 4 0.0240 0.1322 0.5902 1
Na Na4 4 0.0891 0.3748 0.6246 1
Na Na5 4 0.1932 0.8612 0.8755 1
Na Na6 4 0.2279 0.6272 0.8306 1
Na Na7 4 0.2290 0.1350 0.8874 1
Na Na8 4 0.2306 0.7303 0.0372 1
Na Na9 4 0.2391 0.3713 0.3548 1
B B10 4 0.0391 0.5026 0.9383 1
B B11 4 0.1849 0.9984 0.1937 1
S S12 4 0.0076 0.4928 0.7890 1
S S13 4 0.0138 0.3073 0.4526 1
S S14 4 0.0221 0.6877 0.4458 1
S S15 4 0.0513 0.9922 0.3189 1
S S16 4 0.1712 0.5010 0.0641 1
S S17 4 0.2200 0.9918 0.0440 1
S S18 4 0.2399 0.1901 0.2046 1
S S19 4 0.2446 0.8107 0.1974 1
O O20 4 0.0041 0.7144 0.0299 1
O O21 4 0.0120 0.9204 0.8360 1
O O22 4 0.0214 0.0934 0.8321 1
O O23 4 0.0329 0.7291 0.5183 1
O O24 4 0.0371 0.5786 0.4584 1
O O25 4 0.0430 0.4026 0.7554 1
O O26 4 0.0459 0.4160 0.4464 1
O O27 4 0.0501 0.5091 0.0978 1
O O28 4 0.0516 0.5759 0.7498 1
O O29 4 0.0703 0.9923 0.2333 1
O O30 4 0.0863 0.4956 0.8620 1
O O31 4 0.0946 0.2930 0.9101 1
O O32 4 0.1008 0.7099 0.9130 1
O O33 4 0.1205 0.2615 0.4221 1
O O34 4 0.1217 0.7964 0.1670 1
O O35 4 0.1223 0.2081 0.1702 1
O O36 4 0.1224 0.5031 0.3077 1
O O37 4 0.1266 0.7147 0.4002 1
O O38 4 0.1405 0.9990 0.1163 1
O O39 4 0.1500 0.9985 0.5624 1
O O40 4 0.1527 0.5123 0.9788 1
O O41 4 0.1547 0.2226 0.6616 1
O O42 4 0.1598 0.7770 0.6482 1
O O43 4 0.1733 0.9874 0.3523 1
O O44 4 0.1745 0.0717 0.0016 1
O O45 4 0.1871 0.8989 0.0132 1
O O46 4 0.2229 0.4069 0.0755 1
O O47 4 0.2300 0.9187 0.7065 1
O O48 4 0.2386 0.0806 0.7110 1
O O49 4 0.2461 0.5786 0.5823 1
O O50 4 0.2470 0.7701 0.7701 1
O O51 4 0.2492 0.2269 0.2787 1
] | 5.132 | 0.0 | 0.6797 | 0.0 |
MP | Li4MnF7 | data_[Li8Mn2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7013]
_cell_length_b [7.0417]
_cell_length_c [7.4936]
_cell_angle_alpha [62.7010]
_cell_angle_beta [69.5320]
_cell_angle_gamma [76.3910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4MnF7]
_chemical_formula_sum '[Li8 Mn2 F14]'
_cell_volume [249.4457]
_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 0.1540 0.5311 0.8133 1
Li Li1 2 0.1679 0.5446 0.3074 1
Li Li2 2 0.4662 0.7243 0.3757 1
Li Li3 2 0.4835 0.7106 0.8517 1
Mn Mn4 1 0.0000 0.0000 0.0000 1
Mn Mn5 1 0.0000 0.0000 0.5000 1
F F6 2 0.0773 0.6758 0.5180 1
F F7 2 0.0996 0.8842 0.7544 1
F F8 2 0.1827 0.2418 0.8072 1
F F9 2 0.2250 0.4777 0.0660 1
F F10 2 0.2918 0.8380 0.0709 1
F F11 2 0.3399 0.0252 0.3472 1
F F12 2 0.4923 0.4330 0.3459 1
] | 1.923 | 0.025 | 0.4465 | 0.0315 |
MP | Ba2PrBiO6 | data_[Ba4Pr2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8340]
_cell_length_b [6.2712]
_cell_length_c [6.3107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2PrBiO6]
_chemical_formula_sum '[Ba4 Pr2 Bi2 O12]'
_cell_volume [350.1770]
_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 0.2484 0.0000 0.7417 1
Pr Pr1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.0000 0.5000 0.5000 1
O O3 8 0.0380 0.2601 0.3014 1
O O4 4 0.2374 0.5000 0.8068 1
] | 1.76 | 0.0 | 0.4273 | 0.0 |
MP | K2NdBr5 | data_[K8Nd4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6410]
_cell_length_b [9.2958]
_cell_length_c [8.5991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2NdBr5]
_chemical_formula_sum '[K8 Nd4 Br20]'
_cell_volume [1090.4091]
_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 0.1710 0.0055 0.9501 1
Nd Nd1 4 0.0057 0.2500 0.4226 1
Br Br2 8 0.0774 0.5433 0.3354 1
Br Br3 4 0.0072 0.2500 0.0753 1
Br Br4 4 0.1803 0.2500 0.6266 1
Br Br5 4 0.2049 0.7500 0.6646 1
] | 3.951 | 0.0 | 0.6147 | 0.0 |
MP | Li7V4O11F | data_[Li7V4O11F1]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0579]
_cell_length_b [5.1351]
_cell_length_c [8.6388]
_cell_angle_alpha [77.8180]
_cell_angle_beta [86.8813]
_cell_angle_gamma [77.4826]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7V4O11F]
_chemical_formula_sum '[Li7 V4 O11 F1]'
_cell_volume [214.1017]
_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 0.0975 0.3711 0.3718 1
Li Li1 1 0.1361 0.0409 0.7103 1
Li Li2 1 0.3650 0.4393 0.7980 1
Li Li3 1 0.3963 0.1263 0.1264 1
Li Li4 1 0.6197 0.8754 0.8712 1
Li Li5 1 0.6441 0.5667 0.2064 1
Li Li6 1 0.8804 0.6220 0.6272 1
V V7 1 0.1366 0.7125 0.0399 1
V V8 1 0.3390 0.7719 0.4543 1
V V9 1 0.6493 0.1953 0.5531 1
V V10 1 0.8803 0.2924 0.9620 1
O O11 1 0.0011 0.9910 0.5094 1
O O12 1 0.0035 0.3824 0.1419 1
O O13 1 0.2309 0.0679 0.9266 1
O O14 1 0.2681 0.7528 0.2539 1
O O15 1 0.2699 0.4399 0.5738 1
O O16 1 0.4917 0.5134 0.0043 1
O O17 1 0.5054 0.8795 0.6310 1
O O18 1 0.7114 0.5236 0.4342 1
O O19 1 0.7505 0.2494 0.7556 1
O O20 1 0.7918 0.9454 0.0660 1
O O21 1 0.9976 0.6342 0.8529 1
F F22 1 0.4751 0.1429 0.3434 1
] | 1.355 | 0.073 | 0.373 | 0.0729 |
MP | KCuPSe3 | data_[K12Cu12P12Se36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8678]
_cell_length_b [10.8339]
_cell_length_c [20.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KCuPSe3]
_chemical_formula_sum '[K12 Cu12 P12 Se36]'
_cell_volume [1940.7452]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1467 0.0085 0.3977 1
K K1 4 0.1944 0.6747 0.7070 1
K K2 4 0.4778 0.2035 0.9917 1
Cu Cu3 4 0.1353 0.2067 0.1080 1
Cu Cu4 4 0.1755 0.5072 0.3633 1
Cu Cu5 4 0.4702 0.1419 0.2259 1
P P6 4 0.0691 0.5807 0.5217 1
P P7 4 0.2680 0.0932 0.7372 1
P P8 4 0.3953 0.0564 0.6435 1
Se Se9 4 0.0752 0.5358 0.2430 1
Se Se10 4 0.0832 0.1805 0.9134 1
Se Se11 4 0.1312 0.6857 0.4312 1
Se Se12 4 0.2040 0.2075 0.2270 1
Se Se13 4 0.2287 0.0999 0.5608 1
Se Se14 4 0.2623 0.0091 0.0766 1
Se Se15 4 0.4213 0.6972 0.8485 1
Se Se16 4 0.4361 0.0493 0.8211 1
Se Se17 4 0.4711 0.6383 0.1515 1
] | 1.093 | 0.0 | 0.3313 | 0.0 |
MP | TiV3Sb2(PO4)6 | data_[Ti3V9Sb6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7190]
_cell_length_b [8.7190]
_cell_length_c [22.0460]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiV3Sb2(PO4)6]
_chemical_formula_sum '[Ti3 V9 Sb6 P18 O72]'
_cell_volume [1451.4076]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1487 1
V V1 3 0.0000 0.0000 0.3535 1
V V2 3 0.0000 0.0000 0.6452 1
V V3 3 0.0000 0.0000 0.8528 1
Sb Sb4 3 0.0000 0.0000 0.4942 1
Sb Sb5 3 0.0000 0.0000 0.9965 1
P P6 9 0.0011 0.2910 0.2507 1
P P7 9 0.0028 0.7110 0.7505 1
O O8 9 0.0026 0.1892 0.1925 1
O O9 9 0.0098 0.8056 0.6921 1
O O10 9 0.0159 0.8315 0.4191 1
O O11 9 0.0197 0.1858 0.9180 1
O O12 9 0.1372 0.6708 0.4756 1
O O13 9 0.1398 0.4666 0.9747 1
O O14 9 0.1674 0.4778 0.2463 1
O O15 9 0.1703 0.6850 0.7502 1
] | 0.019 | 0.07 | 0.0176 | 0.0706 |
MP | Ba2NF | data_[Ba6N3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0392]
_cell_length_b [4.0392]
_cell_length_c [20.3275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2NF]
_chemical_formula_sum '[Ba6 N3 F3]'
_cell_volume [287.2174]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2416 1
N N1 3 -0.0000 -0.0000 0.5000 1
F F2 3 0.0000 0.0000 0.0000 1
] | 1.092 | 0.01 | 0.3311 | 0.0152 |
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