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 | Li5FeO3F2 | data_[Li10Fe2O6F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.9522]
_cell_length_b [3.8820]
_cell_length_c [6.0486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8318]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li5FeO3F2]
_chemical_formula_sum '[Li10 Fe2 O6 F4]'
_cell_volume [218.4093]
_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 0.0197 0.0000 0.4717 1
Li Li1 2 0.1848 0.5000 0.8683 1
Li Li2 2 0.2107 0.5000 0.3111 1
Li Li3 2 0.3157 0.0000 0.6505 1
Li Li4 2 0.3161 0.0000 0.1357 1
Fe Fe5 2 0.0038 0.0000 0.0234 1
O O6 2 0.0061 0.5000 0.9427 1
O O7 2 0.1670 0.0000 0.3145 1
O O8 2 0.3583 0.5000 0.1656 1
F F9 2 0.1634 0.0000 0.7936 1
F F10 2 0.3369 0.5000 0.6535 1
] | 2.726 | 0.088 | 0.5257 | 0.0842 |
MP | Li2CrP2O7 | data_[Li4Cr2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6260]
_cell_length_b [6.4168]
_cell_length_c [8.9073]
_cell_angle_alpha [109.4189]
_cell_angle_beta [94.6071]
_cell_angle_gamma [105.7071]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CrP2O7]
_chemical_formula_sum '[Li4 Cr2 P4 O14]'
_cell_volume [286.7610]
_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 0.1475 0.7689 0.9560 1
Li Li1 2 0.2878 0.2175 0.7680 1
Cr Cr2 2 0.1225 0.6143 0.3807 1
P P3 2 0.2412 0.1489 0.4012 1
P P4 2 0.3816 0.2955 0.1210 1
O O5 2 0.0652 0.3048 0.4221 1
O O6 2 0.0774 0.8913 0.3285 1
O O7 2 0.1987 0.4396 0.1586 1
O O8 2 0.2751 0.0908 0.9595 1
O O9 2 0.3465 0.5623 0.8648 1
O O10 2 0.3975 0.1880 0.2641 1
O O11 2 0.4277 0.2166 0.5547 1
] | 3.119 | 0.048 | 0.5575 | 0.0526 |
MP | Fe3O4 | data_[Fe12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.9520]
_cell_length_b [9.7859]
_cell_length_c [10.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Fe3O4]
_chemical_formula_sum '[Fe12 O16]'
_cell_volume [288.9107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0000 0.1322 0.5752 1
Fe Fe1 4 0.0000 0.3820 0.7500 1
O O2 8 0.0000 0.2285 0.1125 1
O O3 4 0.0000 0.0386 0.7500 1
O O4 4 0.0000 0.5000 0.0000 1
] | 0.755 | 0.106 | 0.2664 | 0.0971 |
MP | CsSnN | data_[Cs2Sn2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.5917]
_cell_length_b [3.5917]
_cell_length_c [13.3536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CsSnN]
_chemical_formula_sum '[Cs2 Sn2 N2]'
_cell_volume [149.1858]
_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 0.3333 0.6667 0.2506 1
Sn Sn1 2 0.0000 0.0000 0.0087 1
N N2 2 0.3333 0.6667 0.5854 1
] | 0.711 | 0.251 | 0.2567 | 0.1839 |
MP | Rb3Ge2Br7 | data_[Rb12Ge8Br28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4136]
_cell_length_b [13.0360]
_cell_length_c [13.5092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3Ge2Br7]
_chemical_formula_sum '[Rb12 Ge8 Br28]'
_cell_volume [1794.1359]
_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 0.0495 0.6773 0.9665 1
Rb Rb1 4 0.2748 0.1846 0.8599 1
Rb Rb2 4 0.3882 0.6927 0.3082 1
Ge Ge3 4 0.1851 0.5105 0.6449 1
Ge Ge4 4 0.3559 0.0494 0.5688 1
Br Br5 4 0.0890 0.6840 0.6990 1
Br Br6 4 0.1654 0.5595 0.4586 1
Br Br7 4 0.1847 0.5049 0.1725 1
Br Br8 4 0.1908 0.0594 0.4004 1
Br Br9 4 0.2779 0.2256 0.1133 1
Br Br10 4 0.4149 0.6504 0.0423 1
Br Br11 4 0.4287 0.5595 0.6984 1
] | 2.892 | 0.001 | 0.5396 | 0.0024 |
MP | CaCoGeO4 | data_[Ca4Co4Ge4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3935]
_cell_length_b [6.4710]
_cell_length_c [5.0589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaCoGeO4]
_chemical_formula_sum '[Ca4 Co4 Ge4 O16]'
_cell_volume [372.9761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2251 0.2500 0.5113 1
Co Co1 4 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.0823 0.7500 0.5761 1
O O3 8 0.1508 0.5329 0.7309 1
O O4 4 0.0562 0.2500 0.2507 1
O O5 4 0.0813 0.7500 0.2259 1
] | 2.013 | 0.0 | 0.4566 | 0.0 |
MP | Li3Fe2(CO3)4 | data_[Li3Fe2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5473]
_cell_length_b [6.1750]
_cell_length_c [8.4912]
_cell_angle_alpha [84.7170]
_cell_angle_beta [72.9849]
_cell_angle_gamma [63.5335]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Fe2(CO3)4]
_chemical_formula_sum '[Li3 Fe2 C4 O12]'
_cell_volume [248.7295]
_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 0.2106 0.9251 0.3478 1
Li Li1 1 0.2961 0.4397 0.1410 1
Li Li2 1 0.4641 0.0820 0.6654 1
Fe Fe3 1 0.6734 0.5053 0.5039 1
Fe Fe4 1 0.9065 0.9805 0.9951 1
C C5 1 0.3664 0.5793 0.7911 1
C C6 1 0.6961 0.9218 0.2949 1
C C7 1 0.7360 0.4112 0.2035 1
C C8 1 0.9149 0.0828 0.7049 1
O O9 1 0.1116 0.0654 0.7650 1
O O10 1 0.1943 0.6439 0.9436 1
O O11 1 0.3085 0.4868 0.6847 1
O O12 1 0.4869 0.5070 0.3070 1
O O13 1 0.5550 0.9777 0.1851 1
O O14 1 0.5865 0.8867 0.4441 1
O O15 1 0.5897 0.6113 0.7488 1
O O16 1 0.7092 0.0501 0.8109 1
O O17 1 0.7657 0.3249 0.0619 1
O O18 1 0.9175 0.1254 0.5534 1
O O19 1 0.9456 0.4019 0.2484 1
O O20 1 0.9510 0.9015 0.2392 1
] | 1.715 | 0.073 | 0.4218 | 0.0729 |
MP | TmAl3(BO3)4 | data_[Tm3Al9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.3399]
_cell_length_b [9.3399]
_cell_length_c [7.2753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [TmAl3(BO3)4]
_chemical_formula_sum '[Tm3 Al9 B12 O36]'
_cell_volume [549.6245]
_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
[
Tm Tm0 3 0.0000 0.0000 0.0000 1
Al Al1 9 0.0000 0.5550 0.0000 1
B B2 9 0.0000 0.4442 0.5000 1
B B3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0321 0.2149 0.1862 1
O O5 9 0.0000 0.5924 0.5000 1
O O6 9 0.0000 0.8513 0.5000 1
] | 5.672 | 0.004 | 0.7049 | 0.0073 |
MP | CoBi6(SO8)2 | data_[Co2Bi12S4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [11.4094]
_cell_length_b [5.6639]
_cell_length_c [11.7243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [CoBi6(SO8)2]
_chemical_formula_sum '[Co2 Bi12 S4 O32]'
_cell_volume [754.7130]
_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 1 0.0000 0.3474 0.5000 1
Co Co1 1 0.5000 0.8941 0.0000 1
Bi Bi2 2 0.0053 0.3741 0.1546 1
Bi Bi3 2 0.1707 0.8707 0.9794 1
Bi Bi4 2 0.1723 0.9475 0.6616 1
Bi Bi5 2 0.3294 0.3722 0.5225 1
Bi Bi6 2 0.3320 0.4515 0.8402 1
Bi Bi7 2 0.4917 0.8755 0.3459 1
S S8 2 0.1323 0.8255 0.3529 1
S S9 2 0.3657 0.3256 0.1512 1
O O10 2 0.0502 0.0298 0.3715 1
O O11 2 0.0732 0.6009 0.3844 1
O O12 2 0.1473 0.1126 0.8288 1
O O13 2 0.1488 0.2995 0.5890 1
O O14 2 0.1494 0.6086 0.8348 1
O O15 2 0.1555 0.8159 0.2313 1
O O16 2 0.2427 0.8592 0.4308 1
O O17 2 0.2569 0.3545 0.0710 1
O O18 2 0.3399 0.3141 0.2719 1
O O19 2 0.3535 0.1092 0.6671 1
O O20 2 0.3545 0.7996 0.9150 1
O O21 2 0.3545 0.6159 0.6728 1
O O22 2 0.4265 0.0986 0.1223 1
O O23 2 0.4478 0.5277 0.1332 1
O O24 1 0.0000 0.1403 0.0000 1
O O25 1 0.0000 0.6198 0.0000 1
O O26 1 0.5000 0.1212 0.5000 1
O O27 1 0.5000 0.6407 0.5000 1
] | 2.319 | 0.002 | 0.4883 | 0.0042 |
MP | NaMg3Si4O11F | data_[Na4Mg12Si16O44F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0673]
_cell_length_b [10.3003]
_cell_length_c [10.9863]
_cell_angle_alpha [82.7612]
_cell_angle_beta [78.1274]
_cell_angle_gamma [79.7386]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaMg3Si4O11F]
_chemical_formula_sum '[Na4 Mg12 Si16 O44 F4]'
_cell_volume [875.3032]
_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 2 0.2448 0.7227 0.7712 1
Na Na1 2 0.4965 0.2212 0.5445 1
Mg Mg2 2 0.0993 0.7597 0.0393 1
Mg Mg3 2 0.1043 0.7233 0.3244 1
Mg Mg4 2 0.1215 0.2627 0.2951 1
Mg Mg5 2 0.1833 0.9955 0.5220 1
Mg Mg6 2 0.4258 0.3086 0.0714 1
Mg Mg7 2 0.4467 0.8483 0.1378 1
Si Si8 2 0.0291 0.4807 0.1148 1
Si Si9 2 0.1347 0.9893 0.2891 1
Si Si10 2 0.1936 0.0878 0.0350 1
Si Si11 2 0.2070 0.4020 0.7118 1
Si Si12 2 0.2236 0.0958 0.7425 1
Si Si13 2 0.2592 0.4764 0.4371 1
Si Si14 2 0.4773 0.5659 0.1877 1
Si Si15 2 0.4788 0.0630 0.3030 1
O O16 2 0.0032 0.6315 0.1922 1
O O17 2 0.0153 0.1622 0.1139 1
O O18 2 0.0220 0.0980 0.3940 1
O O19 2 0.0291 0.0966 0.7006 1
O O20 2 0.0941 0.5762 0.9742 1
O O21 2 0.1088 0.5609 0.7416 1
O O22 2 0.1382 0.0907 0.8954 1
O O23 2 0.1948 0.3763 0.1388 1
O O24 2 0.2126 0.9314 0.1061 1
O O25 2 0.2202 0.2497 0.6631 1
O O26 2 0.2409 0.3436 0.3914 1
O O27 2 0.2418 0.8605 0.3653 1
O O28 2 0.2881 0.0875 0.2386 1
O O29 2 0.3006 0.9499 0.6731 1
O O30 2 0.3239 0.4608 0.5693 1
O O31 2 0.3440 0.5835 0.3266 1
O O32 2 0.3562 0.3654 0.8014 1
O O33 2 0.3698 0.1490 0.0029 1
O O34 2 0.3817 0.0870 0.4416 1
O O35 2 0.3823 0.6801 0.0933 1
O O36 2 0.4420 0.0864 0.7489 1
O O37 2 0.4670 0.5804 0.8461 1
F F38 2 0.0781 0.5910 0.4667 1
F F39 2 0.4500 0.8266 0.8195 1
] | 3.233 | 0.274 | 0.5661 | 0.1958 |
MP | Hf4Ti(PbO3)5 | data_[Hf8Ti2Pb10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ti 1.5400 1.4000 0.8517
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8715]
_cell_length_b [10.0836]
_cell_length_c [13.0459]
_cell_angle_alpha [75.0745]
_cell_angle_beta [77.6484]
_cell_angle_gamma [73.3914]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf4Ti(PbO3)5]
_chemical_formula_sum '[Hf8 Ti2 Pb10 O30]'
_cell_volume [706.9439]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0315 0.4963 0.4931 1
Hf Hf1 1 0.0317 0.9960 0.9932 1
Hf Hf2 1 0.2309 0.8988 0.6921 1
Hf Hf3 1 0.2315 0.3988 0.1923 1
Hf Hf4 1 0.4311 0.7968 0.3908 1
Hf Hf5 1 0.4316 0.2966 0.8908 1
Hf Hf6 1 0.8289 0.0979 0.2929 1
Hf Hf7 1 0.8292 0.5979 0.7930 1
Ti Ti8 1 0.6391 0.1970 0.5904 1
Ti Ti9 1 0.6392 0.6967 0.0907 1
Pb Pb10 1 0.0877 0.7424 0.2268 1
Pb Pb11 1 0.0879 0.2421 0.7270 1
Pb Pb12 1 0.2787 0.6444 0.9344 1
Pb Pb13 1 0.2788 0.1439 0.4348 1
Pb Pb14 1 0.4773 0.5384 0.6299 1
Pb Pb15 1 0.4777 0.0378 0.1303 1
Pb Pb16 1 0.6741 0.9469 0.8289 1
Pb Pb17 1 0.6742 0.4467 0.3290 1
Pb Pb18 1 0.8764 0.3458 0.0310 1
Pb Pb19 1 0.8770 0.8459 0.5306 1
O O20 1 0.0112 0.7525 0.7618 1
O O21 1 0.0885 0.9679 0.8396 1
O O22 1 0.0975 0.4328 0.8477 1
O O23 1 0.1009 0.4305 0.3519 1
O O24 1 0.1105 0.9582 0.3606 1
O O25 1 0.1889 0.6607 0.4374 1
O O26 1 0.2147 0.1480 0.9629 1
O O27 1 0.2893 0.3688 0.0390 1
O O28 1 0.3023 0.8303 0.5518 1
O O29 1 0.3032 0.8297 0.0476 1
O O30 1 0.3154 0.3544 0.5600 1
O O31 1 0.3916 0.0649 0.6360 1
O O32 1 0.4158 0.5527 0.1606 1
O O33 1 0.4933 0.7666 0.2369 1
O O34 1 0.4980 0.2341 0.2478 1
O O35 1 0.5059 0.2292 0.7491 1
O O36 1 0.5103 0.7597 0.7603 1
O O37 1 0.5878 0.4634 0.8385 1
O O38 1 0.6131 0.9505 0.3639 1
O O39 1 0.6890 0.1688 0.4470 1
O O40 1 0.6976 0.6296 0.4482 1
O O41 1 0.7009 0.6329 0.9589 1
O O42 1 0.7102 0.1547 0.9609 1
O O43 1 0.7822 0.8541 0.0399 1
O O44 1 0.8056 0.3422 0.5634 1
O O45 1 0.8870 0.0404 0.6439 1
O O46 1 0.8909 0.5662 0.6408 1
O O47 1 0.8986 0.5640 0.1558 1
O O48 1 0.9034 0.0286 0.1535 1
O O49 1 0.9860 0.2646 0.2366 1
] | 2.859 | 0.017 | 0.5368 | 0.0232 |
MP | Cs2Se | data_[Cs8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0958]
_cell_length_b [5.6242]
_cell_length_c [10.9989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2Se]
_chemical_formula_sum '[Cs8 Se4]'
_cell_volume [562.6630]
_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 0.1706 1
Cs Cs1 4 0.1458 0.2500 0.5745 1
Se Se2 4 0.2479 0.2500 0.8893 1
] | 1.803 | 0.004 | 0.4325 | 0.0073 |
MP | V2P2O9 | data_[V8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [8.5491]
_cell_length_b [9.6920]
_cell_length_c [7.5273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [V2P2O9]
_chemical_formula_sum '[V8 P8 O36]'
_cell_volume [623.6949]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1914 0.0043 0.4672 1
P P1 8 0.0009 0.2978 0.9562 1
O O2 8 0.0010 0.1368 0.5240 1
O O3 8 0.1448 0.3603 0.4640 1
O O4 8 0.1536 0.3544 0.0289 1
O O5 8 0.1813 0.0264 0.2461 1
O O6 4 0.0000 0.3319 0.7500 1
] | 1.367 | 0.026 | 0.3747 | 0.0325 |
MP | VF4 | data_[V4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.7805]
_cell_length_b [6.0764]
_cell_length_c [4.9874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [VF4]
_chemical_formula_sum '[V4 F16]'
_cell_volume [296.3911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.3390 0.7500 1
F F1 8 0.1028 0.4080 0.0734 1
F F2 8 0.1127 0.1416 0.6211 1
] | 1.445 | 0.058 | 0.386 | 0.061 |
MP | CdHgPd2 | data_[Cd2Hg2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.5549]
_cell_length_b [11.2197]
_cell_length_c [15.8665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CdHgPd2]
_chemical_formula_sum '[Cd2 Hg2 Pd4]'
_cell_volume [1878.9625]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.5000 1
Pd Pd2 4 0.2473 0.0000 0.0000 1
] | 0.496 | 1.468 | 0.204 | 0.5614 |
MP | Li4Cr3CoO8 | data_[Li4Cr3Co1O8]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.1107]
_cell_length_b [5.9143]
_cell_length_c [5.1154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2292]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li4Cr3CoO8]
_chemical_formula_sum '[Li4 Cr3 Co1 O8]'
_cell_volume [145.9920]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2464 0.0000 1
Li Li1 1 0.5000 0.0000 0.0000 1
Li Li2 1 0.5000 0.5000 0.0000 1
Cr Cr3 2 0.5000 0.2502 0.5000 1
Cr Cr4 1 0.0000 0.5000 0.5000 1
Co Co5 1 0.0000 0.0000 0.5000 1
O O6 4 0.2427 0.2501 0.7269 1
O O7 2 0.2559 0.0000 0.2747 1
O O8 2 0.2591 0.5000 0.2741 1
] | 0.803 | 0.019 | 0.2766 | 0.0254 |
MP | LiCoSiO4 | data_[Li4Co4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.2782]
_cell_length_b [7.3615]
_cell_length_c [6.5806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li4 Co4 Si4 O16]'
_cell_volume [352.5817]
_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 0.1908 0.0000 0.0000 1
Co Co1 4 0.1868 0.0000 0.5000 1
Si Si2 4 0.0000 0.3133 0.7500 1
O O3 8 0.0113 0.1838 0.5469 1
O O4 8 0.1850 0.4421 0.7649 1
] | 1.307 | 0.07 | 0.3658 | 0.0706 |
MP | Lu2Se3 | data_[Lu32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5769]
_cell_length_b [8.5769]
_cell_length_c [25.6989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Lu2Se3]
_chemical_formula_sum '[Lu32 Se48]'
_cell_volume [1890.4888]
_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
[
Lu Lu0 16 0.1330 0.7402 0.9601 1
Lu Lu1 8 0.0000 0.0000 0.1685 1
Lu Lu2 8 0.1162 0.7500 0.6250 1
Se Se3 16 0.0641 0.6812 0.1853 1
Se Se4 16 0.0675 0.8157 0.3953 1
Se Se5 16 0.0793 0.6768 0.5182 1
] | 1.793 | 0.11 | 0.4313 | 0.0999 |
MP | Sr3(BS3)2 | data_[Sr12B8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3080]
_cell_length_b [6.6681]
_cell_length_c [15.6016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(BS3)2]
_chemical_formula_sum '[Sr12 B8 S24]'
_cell_volume [1048.4523]
_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 0.1626 0.4852 0.0869 1
Sr Sr1 4 0.0000 0.0203 0.7500 1
B B2 8 0.1387 0.3956 0.3647 1
S S3 8 0.0749 0.2024 0.4292 1
S S4 8 0.1108 0.3432 0.8924 1
S S5 8 0.2216 0.3049 0.2803 1
] | 2.318 | 0.0 | 0.4882 | 0.0 |
MP | Li2Cu(PO3)4 | data_[Li8Cu4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.8679]
_cell_length_b [12.3601]
_cell_length_c [8.2661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Cu(PO3)4]
_chemical_formula_sum '[Li8 Cu4 P16 O48]'
_cell_volume [995.6371]
_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 0.1364 0.3148 0.0513 1
Li Li1 4 0.3440 0.1787 0.9573 1
Cu Cu2 4 0.4610 0.3557 0.2535 1
P P3 4 0.1032 0.0735 0.1805 1
P P4 4 0.1310 0.3132 0.5783 1
P P5 4 0.3202 0.1725 0.4175 1
P P6 4 0.3423 0.4164 0.8115 1
O O7 4 0.0404 0.3455 0.4241 1
O O8 4 0.0634 0.2735 0.7195 1
O O9 4 0.0723 0.0445 0.6466 1
O O10 4 0.1438 0.1428 0.0460 1
O O11 4 0.2202 0.0750 0.3414 1
O O12 4 0.2266 0.4144 0.6499 1
O O13 4 0.2433 0.2215 0.5588 1
O O14 4 0.3063 0.3390 0.9393 1
O O15 4 0.3132 0.2567 0.2821 1
O O16 4 0.3650 0.4668 0.3585 1
O O17 4 0.4516 0.1249 0.4996 1
O O18 4 0.4751 0.3676 0.7449 1
] | 1.064 | 0.043 | 0.3263 | 0.0483 |
MP | U6TlF25 | data_[U12Tl2F50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.1771]
_cell_length_b [8.1771]
_cell_length_c [16.6455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [U6TlF25]
_chemical_formula_sum '[U12 Tl2 F50]'
_cell_volume [963.8886]
_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 12 0.1667 0.3333 0.1128 1
Tl Tl1 2 0.3333 0.6667 0.7500 1
F F2 12 0.0000 0.3227 0.0000 1
F F3 12 0.0295 0.5147 0.1450 1
F F4 12 0.1371 0.2741 0.6615 1
F F5 6 0.1882 0.3764 0.2500 1
F F6 4 0.0000 0.0000 0.0727 1
F F7 4 0.3333 0.6667 0.0671 1
] | 0.112 | 0.007 | 0.0702 | 0.0115 |
MP | K2FeP2H3(O4F)2 | data_[K4Fe2P4H6O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1995]
_cell_length_b [8.5019]
_cell_length_c [8.6190]
_cell_angle_alpha [79.9897]
_cell_angle_beta [87.4504]
_cell_angle_gamma [87.0745]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2FeP2H3(O4F)2]
_chemical_formula_sum '[K4 Fe2 P4 H6 O16 F4]'
_cell_volume [518.5160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.1687 0.6778 0.5854 1
K K1 1 0.4171 0.6517 0.0749 1
K K2 1 0.6930 0.2836 0.9126 1
K K3 1 0.9260 0.3488 0.5397 1
Fe Fe4 1 0.2713 0.1618 0.2785 1
Fe Fe5 1 0.9615 0.7509 0.0943 1
P P6 1 0.4052 0.0017 0.7005 1
P P7 1 0.5558 0.8419 0.4192 1
P P8 1 0.8167 0.1106 0.2571 1
P P9 1 0.9830 0.9473 0.7631 1
H H10 1 0.0222 0.5399 0.9065 1
H H11 1 0.1016 0.6516 0.9806 1
H H12 1 0.2323 0.3470 0.9773 1
H H13 1 0.4171 0.1688 0.6669 1
H H14 1 0.5525 0.5731 0.5285 1
H H15 1 0.7527 0.5438 0.2097 1
O O16 1 0.0060 0.1016 0.3317 1
O O17 1 0.0242 0.4475 0.8451 1
O O18 1 0.1150 0.4298 0.2317 1
O O19 1 0.1432 0.0736 0.6871 1
O O20 1 0.2208 0.3919 0.8622 1
O O21 1 0.2270 0.3766 0.3565 1
O O22 1 0.3562 0.8560 0.8193 1
O O23 1 0.4218 0.9587 0.5172 1
O O24 1 0.4755 0.6942 0.3764 1
O O25 1 0.6191 0.5788 0.6290 1
O O26 1 0.6286 0.9757 0.7722 1
O O27 1 0.6872 0.7439 0.5718 1
O O28 1 0.7357 0.9297 0.3452 1
O O29 1 0.7645 0.6093 0.1052 1
O O30 1 0.7930 0.0806 0.7022 1
O O31 1 0.9654 0.9505 0.9493 1
F F32 1 0.0619 0.7491 0.2892 1
F F33 1 0.4168 0.2724 0.0961 1
F F34 1 0.4274 0.9602 0.2470 1
F F35 1 0.6859 0.2196 0.3708 1
] | 0.449 | 0.742 | 0.1909 | 0.3802 |
MP | V4O7F5 | data_[V4O7F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1854]
_cell_length_b [5.3515]
_cell_length_c [7.4060]
_cell_angle_alpha [92.7705]
_cell_angle_beta [90.2424]
_cell_angle_gamma [90.5639]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V4O7F5]
_chemical_formula_sum '[V4 O7 F5]'
_cell_volume [205.2613]
_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 1 0.4668 0.4732 0.0237 1
V V1 1 0.5347 0.4712 0.5194 1
V V2 1 0.9699 0.9829 0.0029 1
V V3 1 0.9713 0.9733 0.5132 1
O O4 1 0.2946 0.2176 0.9581 1
O O5 1 0.4162 0.5047 0.2452 1
O O6 1 0.5870 0.4983 0.7405 1
O O7 1 0.7166 0.7974 0.0346 1
O O8 1 0.7181 0.2157 0.4539 1
O O9 1 0.7867 0.7172 0.4529 1
O O10 1 0.9242 0.0026 0.7378 1
F F11 1 0.0958 0.0073 0.2533 1
F F12 1 0.2108 0.3097 0.5363 1
F F13 1 0.2178 0.7106 0.9467 1
F F14 1 0.2933 0.8087 0.5355 1
F F15 1 0.7962 0.3097 0.0459 1
] | 1.553 | 0.018 | 0.4008 | 0.0243 |
MP | Rb2Cr4Cu(HO4)4 | data_[Rb2Cr4Cu1H4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
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 [7.6052]
_cell_length_b [7.7493]
_cell_length_c [7.7943]
_cell_angle_alpha [92.0472]
_cell_angle_beta [117.0442]
_cell_angle_gamma [98.7641]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2Cr4Cu(HO4)4]
_chemical_formula_sum '[Rb2 Cr4 Cu1 H4 O16]'
_cell_volume [401.4642]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.2452 0.1561 0.7321 1
Cr Cr1 2 0.2457 0.6689 0.4780 1
Cr Cr2 2 0.3009 0.1495 0.2442 1
Cu Cu3 1 0.0000 0.5000 0.0000 1
H H4 2 0.2302 0.7953 0.0127 1
H H5 2 0.3291 0.6278 0.0372 1
O O6 2 0.0842 0.6423 0.2408 1
O O7 2 0.1113 0.0665 0.2775 1
O O8 2 0.1603 0.7859 0.5889 1
O O9 2 0.2043 0.6684 0.9589 1
O O10 2 0.2575 0.3237 0.1281 1
O O11 2 0.2748 0.4825 0.5653 1
O O12 2 0.3478 0.0031 0.1180 1
O O13 2 0.4873 0.7862 0.5207 1
] | 0.788 | 0.05 | 0.2734 | 0.0544 |
MP | H2CBrCl | data_[H8C4Br4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [4.6813]
_cell_length_b [10.5785]
_cell_length_c [8.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [H2CBrCl]
_chemical_formula_sum '[H8 C4 Br4 Cl4]'
_cell_volume [435.0787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1651 0.4556 0.2100 1
H H1 4 0.1663 0.9556 0.2937 1
C C2 2 0.0000 0.0000 0.2247 1
C C3 2 0.0000 0.5000 0.2797 1
Br Br4 4 0.1804 0.1312 0.1031 1
Cl Cl5 4 0.1645 0.6192 0.3919 1
] | 4.352 | 0.07 | 0.6386 | 0.0706 |
MP | Sr3GeO5 | data_[Sr12Ge4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [6.9626]
_cell_length_b [6.9626]
_cell_length_c [11.3418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Sr3GeO5]
_chemical_formula_sum '[Sr12 Ge4 O20]'
_cell_volume [549.8177]
_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 0.1816 0.1816 0.2500 1
Sr Sr1 4 0.0000 0.5000 0.4926 1
Ge Ge2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1397 0.1412 0.9026 1
O O4 4 0.0000 0.5000 0.2557 1
] | 2.699 | 0.036 | 0.5233 | 0.042 |
MP | KGaGe3O8 | data_[K2Ga2Ge6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6477]
_cell_length_b [8.1209]
_cell_length_c [8.3440]
_cell_angle_alpha [113.4921]
_cell_angle_beta [104.4060]
_cell_angle_gamma [103.0786]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KGaGe3O8]
_chemical_formula_sum '[K2 Ga2 Ge6 O16]'
_cell_volume [428.3079]
_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 0.1368 0.2768 0.2736 1
Ga Ga1 2 0.2206 0.8176 0.1911 1
Ge Ge2 2 0.2226 0.1890 0.8234 1
Ge Ge3 2 0.3419 0.5887 0.8246 1
Ge Ge4 2 0.3499 0.8198 0.5849 1
O O5 2 0.0093 0.1392 0.8636 1
O O6 2 0.2016 0.6686 0.9493 1
O O7 2 0.2101 0.9558 0.6737 1
O O8 2 0.2569 0.7013 0.3381 1
O O9 2 0.2657 0.3313 0.7122 1
O O10 2 0.2845 0.6133 0.6186 1
O O11 2 0.3994 0.0654 0.3029 1
O O12 2 0.4018 0.3057 0.0570 1
] | 3.068 | 0.021 | 0.5536 | 0.0275 |
MP | UCr(HO3)2 | data_[U8Cr8H16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.6234]
_cell_length_b [7.0720]
_cell_length_c [17.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.8372]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UCr(HO3)2]
_chemical_formula_sum '[U8 Cr8 H16 O48]'
_cell_volume [1439.9806]
_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
[
U U0 4 0.0843 0.7474 0.1590 1
U U1 4 0.4172 0.2315 0.0754 1
Cr Cr2 4 0.0032 0.2381 0.6747 1
Cr Cr3 4 0.4959 0.7470 0.1715 1
H H4 4 0.1803 0.5427 0.5942 1
H H5 4 0.2180 0.5762 0.1229 1
H H6 4 0.2805 0.0441 0.9092 1
H H7 4 0.3226 0.0649 0.4152 1
O O8 4 0.0141 0.2342 0.2782 1
O O9 4 0.0291 0.2074 0.4647 1
O O10 4 0.0330 0.0555 0.1443 1
O O11 4 0.0940 0.0687 0.6905 1
O O12 4 0.1232 0.6751 0.9084 1
O O13 4 0.2154 0.7113 0.7747 1
O O14 4 0.2863 0.2243 0.5598 1
O O15 4 0.3789 0.1841 0.7854 1
O O16 4 0.4031 0.5853 0.5969 1
O O17 4 0.4690 0.6868 0.4345 1
O O18 4 0.4698 0.5403 0.1122 1
O O19 4 0.4854 0.7153 0.2641 1
] | 1.808 | 0.905 | 0.4331 | 0.4285 |
MP | TiBi8W(BrO8)2 | data_[Ti2Bi16W2Br4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [29.9127]
_cell_length_b [5.6075]
_cell_length_c [5.5421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiBi8W(BrO8)2]
_chemical_formula_sum '[Ti2 Bi16 W2 Br4 O32]'
_cell_volume [915.1156]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.3858 0.5000 1
Bi Bi1 4 0.0881 0.9442 0.5726 1
Bi Bi2 4 0.0907 0.4281 0.1217 1
Bi Bi3 4 0.1772 0.8874 0.1671 1
Bi Bi4 4 0.1775 0.3900 0.6859 1
W W5 2 0.0000 0.8604 0.0000 1
Br Br6 4 0.2496 0.8802 0.7512 1
O O7 4 0.0128 0.5908 0.7653 1
O O8 4 0.0143 0.0798 0.7718 1
O O9 4 0.0626 0.3132 0.4752 1
O O10 4 0.0638 0.8163 0.1528 1
O O11 4 0.1386 0.1327 0.8825 1
O O12 4 0.1401 0.6303 0.9003 1
O O13 4 0.1407 0.1365 0.3853 1
O O14 4 0.1415 0.6343 0.3972 1
] | 1.465 | 0.006 | 0.3888 | 0.0101 |
MP | Li2Co2OF6 | data_[Li4Co4O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3357]
_cell_length_b [6.6837]
_cell_length_c [8.3737]
_cell_angle_alpha [71.2163]
_cell_angle_beta [74.8093]
_cell_angle_gamma [82.7124]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Co2OF6]
_chemical_formula_sum '[Li4 Co4 O2 F12]'
_cell_volume [272.5469]
_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 0.1011 0.4297 0.2585 1
Li Li1 2 0.4335 0.7460 0.6534 1
Co Co2 2 0.2199 0.2091 0.7050 1
Co Co3 2 0.3005 0.0010 0.1910 1
O O4 2 0.4449 0.8804 0.3706 1
F F5 2 0.0749 0.9217 0.7380 1
F F6 2 0.1387 0.7316 0.2052 1
F F7 2 0.1930 0.2951 0.4751 1
F F8 2 0.2646 0.4904 0.7085 1
F F9 2 0.3043 0.0813 0.9359 1
F F10 2 0.3889 0.2861 0.1544 1
] | 1.027 | 0.178 | 0.3197 | 0.1432 |
MP | Co(N4Cl)2 | data_[Co4N32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6102]
_cell_length_b [10.8418]
_cell_length_c [11.7645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Co(N4Cl)2]
_chemical_formula_sum '[Co4 N32 Cl8]'
_cell_volume [1009.0165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.4064 0.1002 0.2162 1
N N1 4 0.0985 0.0715 0.8242 1
N N2 4 0.1069 0.0211 0.7416 1
N N3 4 0.1112 0.5140 0.1413 1
N N4 4 0.1445 0.6401 0.1437 1
N N5 4 0.1578 0.6679 0.0448 1
N N6 4 0.3742 0.2462 0.2239 1
N N7 4 0.4403 0.0484 0.1029 1
N N8 4 0.4425 0.0111 0.3443 1
Cl Cl9 4 0.2040 0.6761 0.5445 1
Cl Cl10 4 0.4677 0.1141 0.5975 1
] | 0.234 | 1.342 | 0.1213 | 0.5352 |
MP | TbRhO3 | data_[Tb4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8330]
_cell_length_b [7.6789]
_cell_length_c [5.2913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbRhO3]
_chemical_formula_sum '[Tb4 Rh4 O12]'
_cell_volume [237.0005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0851 0.7500 0.0310 1
Rh Rh1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1906 0.0622 0.8231 1
O O3 4 0.0510 0.2500 0.3662 1
] | 0.875 | 0.0 | 0.2912 | 0.0 |
MP | Re3S4Br | data_[Re12S16Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4565]
_cell_length_b [11.6668]
_cell_length_c [11.0874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Re3S4Br]
_chemical_formula_sum '[Re12 S16 Br4]'
_cell_volume [756.4091]
_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
[
Re Re0 4 0.0360 0.6471 0.4465 1
Re Re1 4 0.0419 0.5591 0.6646 1
Re Re2 4 0.3112 0.0241 0.0632 1
S S3 4 0.2159 0.2099 0.9591 1
S S4 4 0.2672 0.5639 0.3445 1
S S5 4 0.2945 0.1021 0.2587 1
S S6 4 0.3582 0.6640 0.6617 1
Br Br7 4 0.1088 0.6353 0.9025 1
] | 1.649 | 0.0 | 0.4134 | 0.0 |
MP | K2CuF4 | data_[K8Cu4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [12.8958]
_cell_length_b [5.9308]
_cell_length_c [5.9328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [K2CuF4]
_chemical_formula_sum '[K8 Cu4 F16]'
_cell_volume [453.7570]
_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 0.1422 0.0000 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.2320 0.2320 1
F F3 8 0.1535 0.0000 0.0000 1
] | 0.382 | 0.0 | 0.1712 | 0.0 |
MP | Li6NiCl8 | data_[Li24Ni4Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2707]
_cell_length_b [10.2707]
_cell_length_c [10.2707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li6NiCl8]
_chemical_formula_sum '[Li24 Ni4 Cl32]'
_cell_volume [1083.4212]
_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 24 0.0000 0.2500 0.2500 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2344 1
Cl Cl3 8 0.2500 0.2500 0.2500 1
] | 1.373 | 0.0 | 0.3756 | 0.0 |
MP | LiPF6 | data_[Li3P3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.0219]
_cell_length_b [5.0219]
_cell_length_c [12.8566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiPF6]
_chemical_formula_sum '[Li3 P3 F18]'
_cell_volume [280.7942]
_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 0.5000 1
P P1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0431 0.4341 0.7401 1
] | 7.539 | 0.0 | 0.7773 | 0.0 |
MP | Ca(LuS2)2 | data_[Ca4Lu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.7906]
_cell_length_b [3.8360]
_cell_length_c [12.9878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca(LuS2)2]
_chemical_formula_sum '[Ca4 Lu8 S16]'
_cell_volume [637.2493]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1314 0.2500 0.0834 1
Lu Lu1 4 0.1068 0.7500 0.4167 1
Lu Lu2 4 0.1469 0.7500 0.7976 1
S S3 4 0.0306 0.2500 0.8805 1
S S4 4 0.0342 0.7500 0.6176 1
S S5 4 0.2181 0.7500 0.2383 1
S S6 4 0.2418 0.2500 0.4726 1
] | 1.58 | 0.0 | 0.4044 | 0.0 |
MP | Ca16Mn14Al2O41 | data_[Ca32Mn28Al4O82]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.9295]
_cell_length_b [10.9514]
_cell_length_c [15.4143]
_cell_angle_alpha [89.8957]
_cell_angle_beta [89.9964]
_cell_angle_gamma [87.9539]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca16Mn14Al2O41]
_chemical_formula_sum '[Ca32 Mn28 Al4 O82]'
_cell_volume [1843.8204]
_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 1 0.0086 0.4908 0.6115 1
Ca Ca1 1 0.0132 0.0156 0.1162 1
Ca Ca2 1 0.2272 0.2610 0.6154 1
Ca Ca3 1 0.2275 0.2310 0.3892 1
Ca Ca4 1 0.2279 0.7535 0.6182 1
Ca Ca5 1 0.2391 0.7421 0.3770 1
Ca Ca6 1 0.2433 0.2364 0.8917 1
Ca Ca7 1 0.2566 0.7405 0.8922 1
Ca Ca8 1 0.2633 0.2424 0.1202 1
Ca Ca9 1 0.2758 0.7719 0.1333 1
Ca Ca10 1 0.4871 0.4949 0.8869 1
Ca Ca11 1 0.5040 0.0164 0.8903 1
Ca Ca12 1 0.5052 0.0027 0.3564 1
Ca Ca13 1 0.5088 0.5154 0.3583 1
Ca Ca14 1 0.5313 0.0073 0.1222 1
Ca Ca15 1 0.5345 0.4989 0.1307 1
Ca Ca16 1 0.5362 0.5260 0.6309 1
Ca Ca17 1 0.5472 0.0221 0.6313 1
Ca Ca18 1 0.7282 0.2435 0.8841 1
Ca Ca19 1 0.7356 0.7546 0.3661 1
Ca Ca20 1 0.7367 0.7538 0.1273 1
Ca Ca21 1 0.7472 0.2454 0.3605 1
Ca Ca22 1 0.7521 0.7502 0.8839 1
Ca Ca23 1 0.7677 0.2410 0.1173 1
Ca Ca24 1 0.7776 0.2463 0.6230 1
Ca Ca25 1 0.7856 0.7443 0.6221 1
Ca Ca26 1 0.9575 0.4791 0.3897 1
Ca Ca27 1 0.9584 0.4710 0.8687 1
Ca Ca28 1 0.9645 0.9971 0.3800 1
Ca Ca29 1 0.9767 0.0122 0.8808 1
Ca Ca30 1 0.9911 0.4714 0.1189 1
Ca Ca31 1 0.9968 0.9846 0.6099 1
Mn Mn32 1 0.0051 0.2356 0.2501 1
Mn Mn33 1 0.0247 0.7444 0.9883 1
Mn Mn34 1 0.2395 0.9813 0.4971 1
Mn Mn35 1 0.2415 0.5324 0.2420 1
Mn Mn36 1 0.2444 0.4843 0.4968 1
Mn Mn37 1 0.2525 0.9958 0.0030 1
Mn Mn38 1 0.2649 0.5452 0.7485 1
Mn Mn39 1 0.2675 0.0445 0.7354 1
Mn Mn40 1 0.4885 0.2539 0.0050 1
Mn Mn41 1 0.5004 0.7534 0.2445 1
Mn Mn42 1 0.5082 0.7712 0.4906 1
Mn Mn43 1 0.5086 0.2735 0.4876 1
Mn Mn44 1 0.5112 0.2538 0.7501 1
Mn Mn45 1 0.5117 0.2437 0.2447 1
Mn Mn46 1 0.5196 0.7481 0.7621 1
Mn Mn47 1 0.7329 0.4926 0.9972 1
Mn Mn48 1 0.7390 0.5057 0.5015 1
Mn Mn49 1 0.7440 0.0021 0.4995 1
Mn Mn50 1 0.7491 0.4955 0.7485 1
Mn Mn51 1 0.7546 0.9952 0.0003 1
Mn Mn52 1 0.7565 0.4998 0.2469 1
Mn Mn53 1 0.7600 0.9934 0.7507 1
Mn Mn54 1 0.7624 0.9944 0.2455 1
Mn Mn55 1 0.9915 0.2424 0.4977 1
Mn Mn56 1 0.9918 0.2374 0.7506 1
Mn Mn57 1 0.9949 0.7365 0.4925 1
Mn Mn58 1 0.9953 0.7315 0.7550 1
Mn Mn59 1 0.9978 0.2487 0.9971 1
Al Al60 1 0.2212 0.4818 0.0012 1
Al Al61 1 0.2760 0.0202 0.2509 1
Al Al62 1 0.5115 0.7694 0.9995 1
Al Al63 1 0.9827 0.7199 0.2649 1
O O64 1 0.0029 0.7724 0.6262 1
O O65 1 0.0042 0.2122 0.3727 1
O O66 1 0.0097 0.2206 0.8745 1
O O67 1 0.0861 0.4002 0.9790 1
O O68 1 0.0953 0.3791 0.4829 1
O O69 1 0.0960 0.8736 0.4685 1
O O70 1 0.1092 0.8980 0.9778 1
O O71 1 0.1359 0.7016 0.2322 1
O O72 1 0.1460 0.1462 0.0115 1
O O73 1 0.1483 0.1319 0.5118 1
O O74 1 0.1537 0.6352 0.5093 1
O O75 1 0.1655 0.1959 0.7489 1
O O76 1 0.1669 0.7108 0.7563 1
O O77 1 0.1684 0.6436 0.0195 1
O O78 1 0.1730 0.1718 0.2479 1
O O79 1 0.2050 0.4531 0.1304 1
O O80 1 0.2114 0.9707 0.1488 1
O O81 1 0.2235 0.9661 0.6285 1
O O82 1 0.2320 0.4708 0.6314 1
O O83 1 0.2717 0.5219 0.8786 1
O O84 1 0.2756 0.0226 0.3755 1
O O85 1 0.2834 0.5164 0.3732 1
O O86 1 0.2902 0.0203 0.8538 1
O O87 1 0.3433 0.3646 0.9949 1
O O88 1 0.3453 0.8306 0.4999 1
O O89 1 0.3453 0.3315 0.4990 1
O O90 1 0.3581 0.8492 0.9966 1
O O91 1 0.3609 0.8613 0.2663 1
O O92 1 0.3894 0.1035 0.0208 1
O O93 1 0.3976 0.1508 0.6841 1
O O94 1 0.3991 0.6134 0.2205 1
O O95 1 0.4031 0.6601 0.6998 1
O O96 1 0.4101 0.1049 0.2276 1
O O97 1 0.4759 0.2971 0.1307 1
O O98 1 0.4772 0.7131 0.8850 1
O O99 1 0.4800 0.2302 0.8773 1
O O100 1 0.4956 0.2177 0.3698 1
O O101 1 0.5018 0.7897 0.1218 1
O O102 1 0.5083 0.7204 0.3702 1
O O103 1 0.5774 0.4319 0.4933 1
O O104 1 0.5789 0.4192 0.7599 1
O O105 1 0.5828 0.9247 0.4940 1
O O106 1 0.5851 0.9062 0.7651 1
O O107 1 0.5933 0.3847 0.9867 1
O O108 1 0.6116 0.3876 0.2642 1
O O109 1 0.6178 0.8852 0.9789 1
O O110 1 0.6196 0.6329 0.0194 1
O O111 1 0.6219 0.8829 0.2621 1
O O112 1 0.6301 0.1644 0.5291 1
O O113 1 0.6308 0.1467 0.0152 1
O O114 1 0.6344 0.6612 0.5300 1
O O115 1 0.6423 0.6366 0.2296 1
O O116 1 0.6603 0.1436 0.7313 1
O O117 1 0.6608 0.6547 0.7243 1
O O118 1 0.6619 0.1381 0.2278 1
O O119 1 0.7404 0.4581 0.6261 1
O O120 1 0.7454 0.5392 0.3755 1
O O121 1 0.7485 0.0299 0.3728 1
O O122 1 0.7509 0.5379 0.8767 1
O O123 1 0.7517 0.9638 0.1225 1
O O124 1 0.7543 0.9588 0.6262 1
O O125 1 0.7554 0.4625 0.1192 1
O O126 1 0.7610 0.0283 0.8760 1
O O127 1 0.8375 0.3525 0.4801 1
O O128 1 0.8412 0.3426 0.7725 1
O O129 1 0.8520 0.3560 0.9803 1
O O130 1 0.8521 0.8460 0.4788 1
O O131 1 0.8561 0.8424 0.7750 1
O O132 1 0.8689 0.8117 0.0065 1
O O133 1 0.8763 0.3685 0.2694 1
O O134 1 0.8853 0.8525 0.2643 1
O O135 1 0.8890 0.5987 0.5189 1
O O136 1 0.8904 0.1028 0.5132 1
O O137 1 0.8940 0.1066 0.0108 1
O O138 1 0.8946 0.6074 0.2145 1
O O139 1 0.9043 0.0902 0.2357 1
O O140 1 0.9079 0.5720 0.7317 1
O O141 1 0.9165 0.0741 0.7361 1
O O142 1 0.9890 0.6792 0.8787 1
O O143 1 0.9930 0.2659 0.1245 1
O O144 1 0.9957 0.2787 0.6285 1
O O145 1 0.9989 0.6836 0.3760 1
] | 0.043 | 0.108 | 0.0335 | 0.0985 |
MP | CaO | data_[Ca4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.3353]
_cell_length_b [3.3353]
_cell_length_c [17.0270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CaO]
_chemical_formula_sum '[Ca4 O4]'
_cell_volume [189.4084]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.0000 0.3204 1
O O1 4 0.0000 0.0000 0.1818 1
] | 1.742 | 0.21 | 0.4251 | 0.1617 |
MP | Ba2CaV2CoF14 | data_[Ba8Ca4V8Co4F56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9158]
_cell_length_b [5.4292]
_cell_length_c [15.2653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2CaV2CoF14]
_chemical_formula_sum '[Ba8 Ca4 V8 Co4 F56]'
_cell_volume [1153.0664]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1902 0.0476 0.6206 1
Ca Ca1 4 0.0000 0.4415 0.2500 1
V V2 8 0.1181 0.0060 0.8771 1
Co Co3 4 0.0000 0.5000 0.0000 1
F F4 8 0.0110 0.0853 0.1589 1
F F5 8 0.0574 0.4193 0.6222 1
F F6 8 0.0811 0.1944 0.9861 1
F F7 8 0.1223 0.2937 0.4529 1
F F8 8 0.1260 0.2879 0.7986 1
F F9 8 0.1630 0.2087 0.2767 1
F F10 8 0.2494 0.0568 0.9161 1
] | 2.561 | 0.0 | 0.5111 | 0.0 |
MP | Cs3Er2Br9 | data_[Cs18Er12Br54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.9070]
_cell_length_b [13.9070]
_cell_length_c [20.1834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs3Er2Br9]
_chemical_formula_sum '[Cs18 Er12 Br54]'
_cell_volume [3380.5736]
_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
[
Cs Cs0 18 0.0000 0.3398 0.2500 1
Er Er1 12 0.0000 0.0000 0.1536 1
Br Br2 36 0.0057 0.1734 0.4096 1
Br Br3 18 0.0000 0.1535 0.7500 1
] | 4.288 | 0.0 | 0.6349 | 0.0 |
MP | KZnB(PO4)2 | data_[K8Zn8B8P16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
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 [C2/c]
_cell_length_a [12.8333]
_cell_length_b [12.9476]
_cell_length_c [8.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KZnB(PO4)2]
_chemical_formula_sum '[K8 Zn8 B8 P16 O64]'
_cell_volume [1415.8868]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0305 0.7500 1
K K1 4 0.0000 0.4023 0.7500 1
Zn Zn2 8 0.1238 0.1899 0.0612 1
B B3 8 0.1857 0.3903 0.4263 1
P P4 8 0.1289 0.1817 0.4406 1
P P5 8 0.1928 0.4186 0.0925 1
O O6 8 0.0203 0.1375 0.4706 1
O O7 8 0.1248 0.3001 0.4807 1
O O8 8 0.1354 0.3340 0.9970 1
O O9 8 0.1512 0.4746 0.5311 1
O O10 8 0.1532 0.4187 0.2648 1
O O11 8 0.1688 0.1610 0.2767 1
O O12 8 0.1888 0.0913 0.9155 1
O O13 8 0.2017 0.1278 0.5666 1
] | 4.906 | 0.0 | 0.6684 | 0.0 |
MP | Li2MnH8(SO6)2 | data_[Li16Mn8H64S16O96]
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
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [21.9120]
_cell_length_b [9.2997]
_cell_length_c [12.5778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2MnH8(SO6)2]
_chemical_formula_sum '[Li16 Mn8 H64 S16 O96]'
_cell_volume [2200.8244]
_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 0.1244 0.1180 0.6906 1
Li Li1 8 0.1356 0.4898 0.1593 1
Mn Mn2 4 0.0000 0.2503 0.2500 1
Mn Mn3 4 0.2500 0.2500 0.0000 1
H H4 8 0.0156 0.0430 0.8243 1
H H5 8 0.0162 0.4594 0.8246 1
H H6 8 0.1257 0.1143 0.9587 1
H H7 8 0.1283 0.4001 0.9471 1
H H8 8 0.1411 0.2187 0.4559 1
H H9 8 0.1457 0.2590 0.3356 1
H H10 8 0.1859 0.0010 0.0100 1
H H11 8 0.1916 0.4936 0.5071 1
S S12 8 0.0185 0.2612 0.9805 1
S S13 8 0.2335 0.2419 0.7033 1
O O14 8 0.0202 0.2516 0.0988 1
O O15 8 0.0511 0.1290 0.9624 1
O O16 8 0.0559 0.2757 0.6261 1
O O17 8 0.0607 0.3916 0.9842 1
O O18 8 0.1151 0.2607 0.3717 1
O O19 8 0.1690 0.0867 0.9557 1
O O20 8 0.1730 0.4244 0.9492 1
O O21 8 0.1830 0.1422 0.6009 1
O O22 8 0.1919 0.2978 0.2528 1
O O23 8 0.2162 0.2210 0.8033 1
O O24 8 0.2178 0.3932 0.6591 1
O O25 4 0.0000 0.0179 0.2500 1
O O26 4 0.0000 0.4814 0.2500 1
] | 3.998 | 0.059 | 0.6176 | 0.0618 |
MP | Hg6BiSb4Br7 | data_[Hg24Bi4Sb16Br28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.3902]
_cell_length_b [13.3902]
_cell_length_c [13.3902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Hg6BiSb4Br7]
_chemical_formula_sum '[Hg24 Bi4 Sb16 Br28]'
_cell_volume [2400.8277]
_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 24 0.0525 0.6859 0.3004 1
Bi Bi1 4 0.0000 0.0000 0.5000 1
Sb Sb2 8 0.1358 0.1358 0.1358 1
Sb Sb3 8 0.2382 0.7382 0.7618 1
Br Br4 24 0.0445 0.0501 0.7060 1
Br Br5 4 0.0000 0.0000 0.0000 1
] | 1.079 | 0.0 | 0.3289 | 0.0 |
MP | ReH4NO4 | data_[Re4H16N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.2496]
_cell_length_b [6.2496]
_cell_length_c [12.2570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [ReH4NO4]
_chemical_formula_sum '[Re4 H16 N4 O16]'
_cell_volume [478.7230]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.0000 0.0000 0.0000 1
H H1 16 0.0435 0.3730 0.8000 1
N N2 4 0.0000 0.0000 0.5000 1
O O3 16 0.1120 0.2011 0.9179 1
] | 3.744 | 0.0 | 0.6016 | 0.0 |
MP | Li2TiO3 | data_[Li6Ti3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0382]
_cell_length_b [5.0871]
_cell_length_c [7.6232]
_cell_angle_alpha [70.7991]
_cell_angle_beta [89.5553]
_cell_angle_gamma [61.8885]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2TiO3]
_chemical_formula_sum '[Li6 Ti3 O9]'
_cell_volume [160.1864]
_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 0.1686 0.6515 0.4974 1
Li Li1 2 0.2827 0.7815 0.8344 1
Li Li2 2 0.3921 0.8974 0.1679 1
Ti Ti3 2 0.0380 0.5533 0.1666 1
Ti Ti4 1 0.5000 0.0000 0.5000 1
O O5 2 0.1352 0.0786 0.3405 1
O O6 2 0.2293 0.2290 0.6729 1
O O7 2 0.2904 0.3434 0.9918 1
O O8 2 0.4209 0.4768 0.3304 1
O O9 1 0.0000 0.0000 0.0000 1
] | 0.0 | 0.156 | 0.0 | 0.1299 |
MP | Fe2PHO3F2 | data_[Fe8P4H4O12F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4545]
_cell_length_b [10.1606]
_cell_length_c [5.6149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2PHO3F2]
_chemical_formula_sum '[Fe8 P4 H4 O12 F8]'
_cell_volume [425.2859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.0976 0.5605 0.7475 1
P P1 4 0.1617 0.2500 0.5783 1
H H2 4 0.2384 0.2500 0.8058 1
O O3 8 0.0465 0.1244 0.5587 1
O O4 4 0.1828 0.7500 0.8914 1
F F5 8 0.1526 0.0449 0.0806 1
] | 1.498 | 0.004 | 0.3934 | 0.0073 |
MP | K2CrSO7 | data_[K8Cr4S4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5303]
_cell_length_b [7.5231]
_cell_length_c [15.0234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2CrSO7]
_chemical_formula_sum '[K8 Cr4 S4 O28]'
_cell_volume [747.1194]
_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 0.0238 0.1194 0.1559 1
K K1 4 0.4583 0.7074 0.6358 1
Cr Cr2 4 0.0926 0.1687 0.4195 1
S S3 4 0.4972 0.7088 0.8835 1
O O4 4 0.0384 0.7030 0.5455 1
O O5 4 0.0388 0.0034 0.6412 1
O O6 4 0.1560 0.2155 0.8468 1
O O7 4 0.3229 0.0921 0.5304 1
O O8 4 0.3729 0.5744 0.8093 1
O O9 4 0.3963 0.7007 0.4334 1
O O10 4 0.4065 0.1672 0.1561 1
] | 2.496 | 0.0 | 0.5052 | 0.0 |
MP | Li4Co3OF11 | data_[Li4Co3O1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7496]
_cell_length_b [5.9072]
_cell_length_c [6.3020]
_cell_angle_alpha [100.4930]
_cell_angle_beta [100.7614]
_cell_angle_gamma [97.6297]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co3OF11]
_chemical_formula_sum '[Li4 Co3 O1 F11]'
_cell_volume [203.6532]
_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 0.1241 0.3378 0.5679 1
Li Li1 1 0.3212 0.6036 0.1475 1
Li Li2 1 0.5993 0.1520 0.3241 1
Li Li3 1 0.8516 0.6441 0.3983 1
Co Co4 1 0.0014 0.0068 0.0097 1
Co Co5 1 0.4117 0.8574 0.6579 1
Co Co6 1 0.6903 0.3796 0.8661 1
O O7 1 0.6810 0.0593 0.8695 1
F F8 1 0.0857 0.3231 0.9666 1
F F9 1 0.0929 0.8899 0.7250 1
F F10 1 0.1835 0.6029 0.4154 1
F F11 1 0.3153 0.9484 0.1273 1
F F12 1 0.3888 0.1732 0.5885 1
F F13 1 0.4323 0.5901 0.8071 1
F F14 1 0.5914 0.4141 0.1598 1
F F15 1 0.6039 0.8218 0.4506 1
F F16 1 0.8064 0.4106 0.5991 1
F F17 1 0.8863 0.6820 0.0301 1
F F18 1 0.9327 0.1034 0.2895 1
] | 1.08 | 0.063 | 0.329 | 0.0651 |
MP | Li2Fe2SnO6 | data_[Li8Fe8Sn4O24]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [8.9455]
_cell_length_b [5.1998]
_cell_length_c [10.1233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li2Fe2SnO6]
_chemical_formula_sum '[Li8 Fe8 Sn4 O24]'
_cell_volume [470.8770]
_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 0.2500 0.0895 0.2500 1
Fe Fe1 8 0.1636 0.0000 0.5000 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
O O3 16 0.1790 0.3302 0.3949 1
O O4 8 0.0000 0.1545 0.5998 1
] | 1.989 | 0.133 | 0.4539 | 0.1153 |
MP | Li2CoSiO4 | data_[Li4Co2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.3997]
_cell_length_b [5.0106]
_cell_length_c [6.3361]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2CoSiO4]
_chemical_formula_sum '[Li4 Co2 Si2 O8]'
_cell_volume [171.4171]
_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 0.1571 0.5004 0.2687 1
Li Li1 2 0.3348 0.0013 0.5004 1
Co Co2 2 0.3183 0.0013 0.0066 1
Si Si3 2 0.1748 0.5067 0.7427 1
O O4 2 0.1155 0.8997 0.2493 1
O O5 2 0.1790 0.8370 0.7510 1
O O6 2 0.3165 0.3953 0.5363 1
O O7 2 0.3190 0.4043 0.9677 1
] | 2.981 | 0.014 | 0.5467 | 0.0199 |
MP | RbSrCl3 | data_[Rb2Sr2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.0600]
_cell_length_b [8.0692]
_cell_length_c [5.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [RbSrCl3]
_chemical_formula_sum '[Rb2 Sr2 Cl6]'
_cell_volume [370.6247]
_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 0.4974 0.5000 0.9988 1
Sr Sr1 2 0.4978 0.0000 0.4848 1
Cl Cl2 4 0.2484 0.2495 0.4836 1
Cl Cl3 2 0.0111 0.5000 0.9847 1
] | 4.621 | 0.041 | 0.6535 | 0.0465 |
MP | K3Tb(BO3)2 | data_[K6Tb2B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tb 1.1000 1.7500 0.9815
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.8772]
_cell_length_b [9.4889]
_cell_length_c [5.5979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [K3Tb(BO3)2]
_chemical_formula_sum '[K6 Tb2 B4 O12]'
_cell_volume [365.2984]
_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 0.2329 0.1678 0.5000 1
K K1 2 0.0000 0.5000 0.5000 1
Tb Tb2 2 0.0000 0.0000 0.0000 1
B B3 4 0.2374 0.8339 0.5000 1
O O4 8 0.2014 0.9034 0.2842 1
O O5 4 0.1934 0.1960 0.0000 1
] | 3.205 | 0.0 | 0.564 | 0.0 |
MP | Nd2Ta2Cl2O7 | data_[Nd4Ta4Cl4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ta 1.5000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5606]
_cell_length_b [3.9549]
_cell_length_c [6.9534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8120]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Ta2Cl2O7]
_chemical_formula_sum '[Nd4 Ta4 Cl4 O14]'
_cell_volume [391.4844]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1926 0.5000 0.1644 1
Ta Ta1 4 0.0348 0.0000 0.7992 1
Cl Cl2 4 0.1788 0.5000 0.5655 1
O O3 4 0.0455 0.5000 0.8369 1
O O4 4 0.0812 0.0000 0.1531 1
O O5 4 0.1748 0.0000 0.9310 1
O O6 2 0.0000 0.0000 0.5000 1
] | 3.083 | 0.0 | 0.5547 | 0.0 |
MP | Te2W2SeS | data_[Te4W4Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
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 [3.3972]
_cell_length_b [3.3972]
_cell_length_c [38.8225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2W2SeS]
_chemical_formula_sum '[Te4 W4 Se2 S2]'
_cell_volume [388.0136]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.0000 0.0000 0.6090 1
Te Te1 1 0.0000 0.0000 0.7060 1
Te Te2 1 0.3333 0.6667 0.0454 1
Te Te3 1 0.3333 0.6667 0.1424 1
W W4 1 0.0000 0.0000 0.0939 1
W W5 1 0.0000 0.0000 0.4696 1
W W6 1 0.3333 0.6667 0.2818 1
W W7 1 0.3333 0.6667 0.6576 1
Se Se8 1 0.3333 0.6667 0.4270 1
Se Se9 1 0.3333 0.6667 0.5122 1
S S10 1 0.0000 0.0000 0.2430 1
S S11 1 0.0000 0.0000 0.3206 1
] | 0.004 | 0.073 | 0.0051 | 0.0729 |
MP | LiMnNiO4 | data_[Li4Mn4Ni4O16]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7391]
_cell_length_b [5.7528]
_cell_length_c [8.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiMnNiO4]
_chemical_formula_sum '[Li4 Mn4 Ni4 O16]'
_cell_volume [279.6625]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.1311 1
Mn Mn1 4 0.0000 0.0000 0.5000 1
Ni Ni2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0286 0.7291 1
O O4 8 0.2226 0.2500 0.5017 1
] | 0.205 | 0.0 | 0.1101 | 0.0 |
MP | Cs2Cd2(MoO4)3 | data_[Cs8Cd8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cd 1.6900 1.5500 1.0900
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.5410]
_cell_length_b [11.5410]
_cell_length_c [11.5410]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Cs2Cd2(MoO4)3]
_chemical_formula_sum '[Cs8 Cd8 Mo12 O48]'
_cell_volume [1537.2146]
_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 0.0709 0.0709 0.0709 1
Cs Cs1 4 0.2032 0.7032 0.7968 1
Cd Cd2 4 0.0854 0.9146 0.4146 1
Cd Cd3 4 0.1441 0.3559 0.6441 1
Mo Mo4 12 0.0431 0.7288 0.1282 1
O O5 12 0.0015 0.5809 0.1492 1
O O6 12 0.0209 0.8023 0.2632 1
O O7 12 0.0232 0.9517 0.7983 1
O O8 12 0.0787 0.1913 0.7394 1
] | 4.141 | 0.0 | 0.6263 | 0.0 |
MP | Ca2CuTe4(ClO5)2 | data_[Ca2Cu1Te4Cl2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
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 [5.4395]
_cell_length_b [7.3340]
_cell_length_c [8.8334]
_cell_angle_alpha [72.2894]
_cell_angle_beta [79.2406]
_cell_angle_gamma [77.8780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2CuTe4(ClO5)2]
_chemical_formula_sum '[Ca2 Cu1 Te4 Cl2 O10]'
_cell_volume [325.3372]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1713 0.1005 0.1053 1
Cu Cu1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.3829 0.5910 0.1464 1
Te Te3 2 0.3924 0.1809 0.6070 1
Cl Cl4 2 0.1211 0.5968 0.6533 1
O O5 2 0.1054 0.0539 0.6796 1
O O6 2 0.1664 0.8014 0.0358 1
O O7 2 0.3297 0.3973 0.0270 1
O O8 2 0.3435 0.0470 0.3782 1
O O9 2 0.4535 0.1720 0.8222 1
] | 0.542 | 0.0 | 0.2161 | 0.0 |
MP | K10Zr3Mn(MoO4)12 | data_[K30Zr9Mn3Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.8204]
_cell_length_b [10.8204]
_cell_length_c [38.5406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K10Zr3Mn(MoO4)12]
_chemical_formula_sum '[K30 Zr9 Mn3 Mo36 O144]'
_cell_volume [3907.8211]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.0059 0.3791 0.5000 1
K K1 9 0.0062 0.6129 0.9999 1
K K2 3 0.0000 0.0000 0.1075 1
K K3 3 0.0000 0.0000 0.4012 1
K K4 3 0.0000 0.0000 0.6007 1
K K5 3 0.0000 0.0000 0.8945 1
Zr Zr6 3 0.0000 0.0000 0.0001 1
Zr Zr7 3 0.0000 0.0000 0.2479 1
Zr Zr8 3 0.0000 0.0000 0.7522 1
Mn Mn9 3 0.0000 0.0000 0.5001 1
Mo Mo10 9 0.0148 0.3884 0.6157 1
Mo Mo11 9 0.0195 0.6305 0.1158 1
Mo Mo12 9 0.0556 0.3490 0.7179 1
Mo Mo13 9 0.0562 0.7024 0.2178 1
O O14 9 0.0021 0.2723 0.0948 1
O O15 9 0.0062 0.7334 0.5951 1
O O16 9 0.0115 0.2415 0.6364 1
O O17 9 0.0182 0.7752 0.1371 1
O O18 9 0.0335 0.1699 0.7172 1
O O19 9 0.0344 0.8630 0.2175 1
O O20 9 0.0611 0.3929 0.5721 1
O O21 9 0.0648 0.6724 0.0717 1
O O22 9 0.0771 0.8918 0.4677 1
O O23 9 0.0782 0.1840 0.9687 1
O O24 9 0.1047 0.4245 0.0306 1
O O25 9 0.1102 0.6870 0.5300 1
O O26 9 0.1697 0.0346 0.2835 1
O O27 9 0.1712 0.1356 0.7831 1
O O28 9 0.1844 0.0788 0.0312 1
O O29 9 0.1855 0.1079 0.5323 1
] | 2.234 | 0.003 | 0.4799 | 0.0058 |
MP | Li7VO5F | data_[Li7V1O5F1]
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 [5.2623]
_cell_length_b [5.3603]
_cell_length_c [5.8238]
_cell_angle_alpha [90.9169]
_cell_angle_beta [116.1721]
_cell_angle_gamma [116.7194]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7VO5F]
_chemical_formula_sum '[Li7 V1 O5 F1]'
_cell_volume [126.8961]
_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 0.2196 0.4649 0.3728 1
Li Li1 1 0.2770 0.6248 0.9808 1
Li Li2 1 0.4204 0.9156 0.6589 1
Li Li3 1 0.6349 0.1015 0.3818 1
Li Li4 1 0.6851 0.3503 0.0115 1
Li Li5 1 0.7385 0.5087 0.6297 1
Li Li6 1 0.8863 0.7942 0.3621 1
V V7 1 0.0513 0.0432 0.0095 1
O O8 1 0.1131 0.8886 0.7645 1
O O9 1 0.1767 0.7839 0.2515 1
O O10 1 0.4749 0.3885 0.2330 1
O O11 1 0.8401 0.0753 0.1907 1
O O12 1 0.8446 0.2416 0.7701 1
F F13 1 0.5057 0.6018 0.7490 1
] | 1.994 | 0.067 | 0.4545 | 0.0682 |
MP | K2LiIn(MoO4)3 | data_[K4Li2In2Mo6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.1519]
_cell_length_b [9.4326]
_cell_length_c [10.3527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2LiIn(MoO4)3]
_chemical_formula_sum '[K4 Li2 In2 Mo6 O24]'
_cell_volume [666.0983]
_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 0.1596 0.0023 0.7972 1
K K1 2 0.4536 0.5065 0.4200 1
Li Li2 2 0.0502 0.3508 0.8709 1
In In3 2 0.2775 0.5955 0.7387 1
Mo Mo4 2 0.0477 0.2870 0.5419 1
Mo Mo5 2 0.1956 0.1714 0.1880 1
Mo Mo6 2 0.4284 0.7847 0.0791 1
O O7 2 0.0104 0.5644 0.7945 1
O O8 2 0.0243 0.7499 0.3118 1
O O9 2 0.1685 0.3421 0.2493 1
O O10 2 0.1697 0.4605 0.5583 1
O O11 2 0.1707 0.7794 0.6075 1
O O12 2 0.1762 0.1921 0.0138 1
O O13 2 0.2140 0.1540 0.5309 1
O O14 2 0.2164 0.8701 0.0965 1
O O15 2 0.3595 0.4031 0.8593 1
O O16 2 0.3768 0.7500 0.8986 1
O O17 2 0.4365 0.1065 0.2910 1
O O18 2 0.4705 0.6259 0.1731 1
] | 3.775 | 0.0 | 0.6036 | 0.0 |
MP | Ti2N2O | data_[Ti16N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2110]
_cell_length_b [8.2225]
_cell_length_c [8.2224]
_cell_angle_alpha [109.6063]
_cell_angle_beta [109.3178]
_cell_angle_gamma [109.4116]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti2N2O]
_chemical_formula_sum '[Ti16 N16 O8]'
_cell_volume [427.7484]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0117 0.5104 0.0004 1
Ti Ti1 1 0.0424 0.7534 0.8002 1
Ti Ti2 1 0.2201 0.4589 0.7636 1
Ti Ti3 1 0.2528 0.7941 0.5368 1
Ti Ti4 1 0.2592 0.2932 0.0485 1
Ti Ti5 1 0.2832 0.0381 0.2399 1
Ti Ti6 1 0.4431 0.2402 0.7032 1
Ti Ti7 1 0.4875 0.4965 0.4904 1
Ti Ti8 1 0.5147 0.0126 0.0050 1
Ti Ti9 1 0.5456 0.7448 0.2917 1
Ti Ti10 1 0.6964 0.9578 0.7414 1
Ti Ti11 1 0.7435 0.7112 0.9594 1
Ti Ti12 1 0.7582 0.2150 0.4688 1
Ti Ti13 1 0.7943 0.5387 0.2451 1
Ti Ti14 1 0.9587 0.2532 0.2062 1
Ti Ti15 1 0.9952 0.9962 0.4975 1
N N16 1 0.0386 0.7728 0.0493 1
N N17 1 0.0473 0.5392 0.2740 1
N N18 1 0.2249 0.9883 0.4508 1
N N19 1 0.2252 0.2667 0.2787 1
N N20 1 0.2324 0.2239 0.7727 1
N N21 1 0.2612 0.0354 0.9878 1
N N22 1 0.2771 0.5538 0.0415 1
N N23 1 0.4518 0.7241 0.4940 1
N N24 1 0.4632 0.5119 0.7386 1
N N25 1 0.5121 0.0532 0.7776 1
N N26 1 0.5404 0.4886 0.2659 1
N N27 1 0.7248 0.2738 0.2367 1
N N28 1 0.7332 0.9584 0.0058 1
N N29 1 0.7677 0.7735 0.2260 1
N N30 1 0.7762 0.0143 0.5524 1
N N31 1 0.9503 0.4575 0.7244 1
O O32 1 0.0064 0.2290 0.4552 1
O O33 1 0.2679 0.7243 0.7593 1
O O34 1 0.4899 0.9516 0.2267 1
O O35 1 0.5481 0.2714 0.5049 1
O O36 1 0.7238 0.4472 0.9604 1
O O37 1 0.7792 0.7339 0.7234 1
O O38 1 0.9621 0.2264 0.9538 1
O O39 1 0.9897 0.7669 0.5420 1
] | 0.913 | 0.062 | 0.2986 | 0.0643 |
MP | FeP3O11 | data_[Fe4P12O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.2401]
_cell_length_b [7.9671]
_cell_length_c [9.4288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6322]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeP3O11]
_chemical_formula_sum '[Fe4 P12 O44]'
_cell_volume [866.0283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2500 0.2500 0.0000 1
P P1 8 0.1678 0.0785 0.2845 1
P P2 4 0.0000 0.1817 0.7500 1
O O3 8 0.0752 0.0560 0.6829 1
O O4 8 0.0798 0.2757 0.8822 1
O O5 8 0.0902 0.1968 0.3570 1
O O6 8 0.2146 0.1735 0.1818 1
O O7 8 0.2488 0.0086 0.9212 1
O O8 4 0.0000 0.3007 0.2500 1
] | 1.545 | 0.532 | 0.3998 | 0.308 |
MP | La2Hf2O7 | data_[La8Hf8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.0876]
_cell_length_b [5.7453]
_cell_length_c [13.8155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4648]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [La2Hf2O7]
_chemical_formula_sum '[La8 Hf8 O28]'
_cell_volume [634.9618]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.1435 0.8321 0.5686 1
La La1 2 0.2279 0.2611 0.9044 1
La La2 2 0.2822 0.7522 0.1223 1
La La3 2 0.3558 0.2744 0.4009 1
Hf Hf4 2 0.0301 0.2662 0.1142 1
Hf Hf5 2 0.0766 0.7758 0.3175 1
Hf Hf6 2 0.4161 0.2841 0.6785 1
Hf Hf7 2 0.4731 0.7668 0.8837 1
O O8 2 0.0184 0.9475 0.1792 1
O O9 2 0.0470 0.5513 0.0195 1
O O10 2 0.0858 0.0507 0.4116 1
O O11 2 0.1182 0.4783 0.2251 1
O O12 2 0.1258 0.5573 0.4316 1
O O13 2 0.1755 0.1927 0.6990 1
O O14 2 0.2236 0.8365 0.8929 1
O O15 2 0.2712 0.1774 0.0841 1
O O16 2 0.3258 0.8624 0.3025 1
O O17 2 0.3797 0.5822 0.6062 1
O O18 2 0.4051 0.0752 0.5581 1
O O19 2 0.4303 0.4451 0.8213 1
O O20 2 0.4633 0.5500 0.0198 1
O O21 2 0.4945 0.4788 0.2269 1
] | 4.292 | 0.041 | 0.6351 | 0.0465 |
MP | TiNb(BiO3)3 | data_[Ti2Nb2Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.8662]
_cell_length_b [3.8662]
_cell_length_c [25.3192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [TiNb(BiO3)3]
_chemical_formula_sum '[Ti2 Nb2 Bi6 O18]'
_cell_volume [378.4619]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0000 0.4094 1
Nb Nb1 2 0.0000 0.0000 0.5891 1
Bi Bi2 2 0.0000 0.0000 0.2007 1
Bi Bi3 2 0.0000 0.0000 0.8005 1
Bi Bi4 2 0.0000 0.0000 0.9868 1
O O5 4 0.0000 0.5000 0.0790 1
O O6 4 0.0000 0.5000 0.2512 1
O O7 4 0.0000 0.5000 0.4245 1
O O8 2 0.0000 0.0000 0.3390 1
O O9 2 0.0000 0.0000 0.5001 1
O O10 2 0.0000 0.0000 0.6649 1
] | 1.758 | 0.068 | 0.4271 | 0.069 |
MP | YN | data_[Y1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3656]
_cell_length_b [3.3656]
_cell_length_c [3.0634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [YN]
_chemical_formula_sum '[Y1 N1]'
_cell_volume [30.0507]
_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
[
Y Y0 1 0.6667 0.3333 0.0000 1
N N1 1 0.0000 0.0000 0.5000 1
] | 0.008 | 0.471 | 0.0088 | 0.2843 |
MP | SrO | data_[Sr2O2]
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 [P6_3/mmc]
_cell_length_a [3.5863]
_cell_length_b [3.5863]
_cell_length_c [6.2593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrO]
_chemical_formula_sum '[Sr2 O2]'
_cell_volume [69.7172]
_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 2 0.3333 0.6667 0.2500 1
O O1 2 0.0000 0.0000 0.0000 1
] | 2.939 | 0.093 | 0.5434 | 0.0879 |
MP | KC | data_[K16C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [7.6655]
_cell_length_b [7.6655]
_cell_length_c [14.6601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [KC]
_chemical_formula_sum '[K16 C16]'
_cell_volume [861.4378]
_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
[
K K0 16 0.1918 0.2500 0.8750 1
C C1 16 0.0585 0.0585 0.2500 1
] | 3.275 | 0.275 | 0.5692 | 0.1963 |
MP | Al3CrO6 | data_[Al9Cr3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [4.8795]
_cell_length_b [4.8795]
_cell_length_c [13.2788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Al3CrO6]
_chemical_formula_sum '[Al9 Cr3 O18]'
_cell_volume [273.8007]
_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
[
Al Al0 3 0.0000 0.0000 0.1488 1
Al Al1 3 0.0000 0.0000 0.6502 1
Al Al2 3 0.0000 0.0000 0.8527 1
Cr Cr3 3 0.0000 0.0000 0.3517 1
O O4 9 0.0044 0.6899 0.2496 1
O O5 9 0.0162 0.3064 0.7528 1
] | 3.893 | 0.014 | 0.6111 | 0.0199 |
MP | NaTaN2 | data_[Na3Ta3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.1380]
_cell_length_b [3.1380]
_cell_length_c [17.1195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaTaN2]
_chemical_formula_sum '[Na3 Ta3 N6]'
_cell_volume [145.9954]
_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 0.5000 1
Ta Ta1 3 0.0000 0.0000 0.0000 1
N N2 6 0.0000 0.0000 0.2692 1
] | 1.276 | 0.0 | 0.361 | 0.0 |
MP | MgF2 | data_[Mg4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [3.9162]
_cell_length_b [6.5974]
_cell_length_c [8.5763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgF2]
_chemical_formula_sum '[Mg4 F8]'
_cell_volume [221.5856]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2500 0.3955 1
F F1 4 0.0000 0.0000 0.5000 1
F F2 4 0.0000 0.2500 0.1591 1
] | 6.472 | 0.1 | 0.7383 | 0.0929 |
MP | Ga3NO3 | data_[Ga12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.2430]
_cell_length_b [8.2430]
_cell_length_c [6.3660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ga3NO3]
_chemical_formula_sum '[Ga12 N4 O12]'
_cell_volume [374.6006]
_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
[
Ga Ga0 6 0.0951 0.2628 0.2570 1
Ga Ga1 3 0.5046 0.4340 0.5000 1
Ga Ga2 3 0.5103 0.4314 0.0000 1
N N3 3 0.0231 0.3311 0.5000 1
N N4 1 0.6667 0.3333 0.0000 1
O O5 6 0.0023 0.6401 0.2464 1
O O6 3 0.0431 0.3432 0.0000 1
O O7 2 0.0000 0.0000 0.2317 1
O O8 1 0.6667 0.3333 0.5000 1
] | 1.004 | 0.043 | 0.3156 | 0.0483 |
MP | Li8Mn7Fe(BO3)8 | data_[Li8Mn7Fe1B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2449]
_cell_length_b [5.2506]
_cell_length_c [21.0051]
_cell_angle_alpha [91.0420]
_cell_angle_beta [90.9548]
_cell_angle_gamma [119.8023]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8Mn7Fe(BO3)8]
_chemical_formula_sum '[Li8 Mn7 Fe1 B8 O24]'
_cell_volume [501.6542]
_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 0.3209 0.3487 0.9159 1
Li Li1 1 0.3211 0.3491 0.4161 1
Li Li2 1 0.3484 0.3220 0.6659 1
Li Li3 1 0.3491 0.3210 0.1661 1
Li Li4 1 0.6508 0.6620 0.5413 1
Li Li5 1 0.6514 0.6618 0.0412 1
Li Li6 1 0.6618 0.6531 0.7915 1
Li Li7 1 0.6618 0.6515 0.2912 1
Mn Mn8 1 0.3290 0.9962 0.3085 1
Mn Mn9 1 0.3306 0.9958 0.8076 1
Mn Mn10 1 0.6770 0.9973 0.1835 1
Mn Mn11 1 0.9933 0.3262 0.5591 1
Mn Mn12 1 0.9963 0.3294 0.0585 1
Mn Mn13 1 0.9975 0.6768 0.9334 1
Mn Mn14 1 0.9976 0.6767 0.4337 1
Fe Fe15 1 0.6818 0.9945 0.6838 1
B B16 1 0.0026 0.6585 0.1871 1
B B17 1 0.0036 0.6614 0.6869 1
B B18 1 0.3337 0.9942 0.5629 1
B B19 1 0.3344 0.9954 0.0621 1
B B20 1 0.6584 0.0028 0.9370 1
B B21 1 0.6585 0.0029 0.4371 1
B B22 1 0.9956 0.3344 0.3121 1
B B23 1 0.9963 0.3343 0.8114 1
O O24 1 0.0219 0.4148 0.6680 1
O O25 1 0.0335 0.4210 0.1664 1
O O26 1 0.0699 0.7512 0.5415 1
O O27 1 0.0699 0.7526 0.0410 1
O O28 1 0.2535 0.9300 0.2021 1
O O29 1 0.2587 0.9293 0.7007 1
O O30 1 0.2692 0.3588 0.3195 1
O O31 1 0.2696 0.3581 0.8191 1
O O32 1 0.3577 0.2680 0.5699 1
O O33 1 0.3589 0.2691 0.0694 1
O O34 1 0.4208 0.0333 0.4164 1
O O35 1 0.4208 0.0331 0.9163 1
O O36 1 0.5772 0.9618 0.5784 1
O O37 1 0.5779 0.9623 0.0774 1
O O38 1 0.6292 0.7280 0.4445 1
O O39 1 0.6293 0.7280 0.9442 1
O O40 1 0.7278 0.6291 0.1944 1
O O41 1 0.7303 0.6407 0.6937 1
O O42 1 0.7527 0.0700 0.2910 1
O O43 1 0.7535 0.0707 0.7903 1
O O44 1 0.9299 0.2535 0.4523 1
O O45 1 0.9300 0.2537 0.9521 1
O O46 1 0.9622 0.5778 0.3274 1
O O47 1 0.9631 0.5779 0.8268 1
] | 2.96 | 0.007 | 0.545 | 0.0115 |
MP | LiPH2O3 | data_[Li4P4H8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Pna2_1]
_cell_length_a [11.1758]
_cell_length_b [5.1351]
_cell_length_c [5.2601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiPH2O3]
_chemical_formula_sum '[Li4 P4 H8 O12]'
_cell_volume [301.8735]
_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 0.0793 0.4811 0.7619 1
P P1 4 0.1554 0.1849 0.2449 1
H H2 4 0.1303 0.9346 0.1501 1
H H3 4 0.1606 0.9932 0.6187 1
O O4 4 0.0718 0.3841 0.1274 1
O O5 4 0.1238 0.1624 0.5418 1
O O6 4 0.2109 0.7342 0.7059 1
] | 6.98 | 0.012 | 0.7576 | 0.0176 |
MP | InSnCl3 | data_[In6Sn6Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.9744]
_cell_length_b [7.9744]
_cell_length_c [20.1164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [InSnCl3]
_chemical_formula_sum '[In6 Sn6 Cl18]'
_cell_volume [1107.8402]
_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
[
In In0 6 0.0000 0.0000 0.1387 1
Sn Sn1 6 0.0000 0.0000 0.3362 1
Cl Cl2 18 0.0085 0.2688 0.2565 1
] | 3.043 | 0.0 | 0.5516 | 0.0 |
MP | Rb5ErHf(MoO4)6 | data_[Rb30Er6Hf6Mo36O144]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Hf 1.3000 1.5500 0.8500
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.9646]
_cell_length_b [10.9646]
_cell_length_c [39.7123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Rb5ErHf(MoO4)6]
_chemical_formula_sum '[Rb30 Er6 Hf6 Mo36 O144]'
_cell_volume [4134.6689]
_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
[
Rb Rb0 18 0.0000 0.3897 0.7500 1
Rb Rb1 12 0.0000 0.0000 0.1467 1
Er Er2 6 0.0000 0.0000 0.0000 1
Hf Hf3 6 0.0000 0.0000 0.2500 1
Mo Mo4 36 0.0206 0.6264 0.3668 1
O O5 36 0.0011 0.2693 0.3425 1
O O6 36 0.0180 0.7693 0.3867 1
O O7 36 0.0412 0.1793 0.9655 1
O O8 36 0.0759 0.1784 0.2196 1
] | 3.858 | 0.0 | 0.6089 | 0.0 |
MP | HgSeO3 | data_[Hg4Se4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
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 [5.0382]
_cell_length_b [9.4275]
_cell_length_c [7.2298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgSeO3]
_chemical_formula_sum '[Hg4 Se4 O12]'
_cell_volume [343.3896]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.2119 0.6735 0.9633 1
Se Se1 4 0.2476 0.0590 0.8154 1
O O2 4 0.0913 0.5940 0.6731 1
O O3 4 0.2611 0.6235 0.2601 1
O O4 4 0.3069 0.1298 0.6012 1
] | 2.278 | 0.005 | 0.4843 | 0.0088 |
MP | Rb3YO3 | data_[Rb12Y4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0124]
_cell_length_b [7.4006]
_cell_length_c [11.7966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb3YO3]
_chemical_formula_sum '[Rb12 Y4 O12]'
_cell_volume [697.8687]
_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 0.0695 0.1216 0.6557 1
Rb Rb1 4 0.3580 0.1683 0.4206 1
Rb Rb2 4 0.3754 0.6963 0.3079 1
Y Y3 4 0.1626 0.5897 0.5674 1
O O4 4 0.1072 0.0499 0.9031 1
O O5 4 0.2546 0.6434 0.0435 1
O O6 4 0.3115 0.0589 0.1901 1
] | 2.204 | 0.01 | 0.4768 | 0.0152 |
MP | Li3Sb3P8O29 | data_[Li12Sb12P32O116]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [Cc]
_cell_length_a [16.9828]
_cell_length_b [9.8421]
_cell_length_c [14.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3Sb3P8O29]
_chemical_formula_sum '[Li12 Sb12 P32 O116]'
_cell_volume [2398.4169]
_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 0.0091 0.0438 0.5035 1
Li Li1 4 0.1141 0.2105 0.9488 1
Li Li2 4 0.3360 0.4379 0.4482 1
Sb Sb3 4 0.2180 0.2161 0.7466 1
Sb Sb4 4 0.2826 0.2787 0.2506 1
Sb Sb5 4 0.4990 0.0626 0.7506 1
P P6 4 0.0405 0.2643 0.6542 1
P P7 4 0.1115 0.1984 0.1575 1
P P8 4 0.1517 0.0682 0.3429 1
P P9 4 0.1676 0.4984 0.8719 1
P P10 4 0.3335 0.0002 0.6278 1
P P11 4 0.3442 0.4321 0.6555 1
P P12 4 0.3895 0.3043 0.8389 1
P P13 4 0.4600 0.2362 0.3420 1
O O14 4 0.0001 0.2081 0.5720 1
O O15 4 0.0042 0.2090 0.9229 1
O O16 4 0.0402 0.2961 0.1662 1
O O17 4 0.0425 0.4226 0.6634 1
O O18 4 0.0984 0.4208 0.3249 1
O O19 4 0.1014 0.0983 0.4233 1
O O20 4 0.1068 0.1216 0.0688 1
O O21 4 0.1073 0.0970 0.2449 1
O O22 4 0.1267 0.2095 0.6610 1
O O23 4 0.1620 0.3486 0.8301 1
O O24 4 0.1689 0.0894 0.8400 1
O O25 4 0.1697 0.4923 0.9748 1
O O26 4 0.1886 0.2846 0.1682 1
O O27 4 0.2324 0.1449 0.3375 1
O O28 4 0.2466 0.4335 0.3336 1
O O29 4 0.2554 0.0610 0.6728 1
O O30 4 0.2623 0.3614 0.6666 1
O O31 4 0.3106 0.2235 0.8329 1
O O32 4 0.3315 0.4121 0.1658 1
O O33 4 0.3330 0.0003 0.5254 1
O O34 4 0.3409 0.1469 0.1740 1
O O35 4 0.3730 0.2915 0.3427 1
O O36 4 0.3840 0.4018 0.5662 1
O O37 4 0.3944 0.4018 0.9177 1
O O38 4 0.3983 0.3862 0.7416 1
O O39 4 0.4029 0.0852 0.6738 1
O O40 4 0.4555 0.0782 0.3361 1
O O41 4 0.4589 0.2017 0.8399 1
O O42 4 0.4972 0.2910 0.2472 1
] | 2.388 | 0.011 | 0.495 | 0.0164 |
MP | ScCrO4 | data_[Sc4Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.7694]
_cell_length_b [6.9714]
_cell_length_c [6.1428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [ScCrO4]
_chemical_formula_sum '[Sc4 Cr4 O16]'
_cell_volume [289.8910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.2500 0.6364 1
Cr Cr1 4 0.0000 0.2500 0.1332 1
O O2 8 0.0000 0.0581 0.3045 1
O O3 8 0.1891 0.2500 0.9414 1
] | 0.266 | 0.066 | 0.1329 | 0.0675 |
MP | Li13V24O52 | data_[Li13V24O52]
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
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5209]
_cell_length_b [11.1732]
_cell_length_c [11.6869]
_cell_angle_alpha [110.1330]
_cell_angle_beta [103.6072]
_cell_angle_gamma [97.8384]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li13V24O52]
_chemical_formula_sum '[Li13 V24 O52]'
_cell_volume [986.1278]
_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 0.0025 0.0002 0.0028 1
Li Li1 1 0.1202 0.4113 0.1536 1
Li Li2 1 0.1303 0.5836 0.5952 1
Li Li3 1 0.2530 0.0183 0.7569 1
Li Li4 1 0.3695 0.4125 0.9042 1
Li Li5 1 0.3801 0.5866 0.3449 1
Li Li6 1 0.4988 0.9995 0.4970 1
Li Li7 1 0.6195 0.4113 0.6547 1
Li Li8 1 0.6289 0.5868 0.0941 1
Li Li9 1 0.7523 0.0001 0.2503 1
Li Li10 1 0.8705 0.4130 0.4049 1
Li Li11 1 0.8810 0.5867 0.8469 1
Li Li12 1 0.9749 0.8089 0.5472 1
V V13 1 0.0315 0.3648 0.8929 1
V V14 1 0.0695 0.6294 0.3634 1
V V15 1 0.0775 0.0015 0.2459 1
V V16 1 0.1798 0.3651 0.3810 1
V V17 1 0.1799 0.0038 0.5063 1
V V18 1 0.2173 0.6362 0.8576 1
V V19 1 0.2837 0.3656 0.6436 1
V V20 1 0.3193 0.6346 0.1178 1
V V21 1 0.3218 0.0012 0.9908 1
V V22 1 0.4294 0.3646 0.1301 1
V V23 1 0.4322 0.9984 0.2536 1
V V24 1 0.4648 0.6350 0.6062 1
V V25 1 0.5317 0.3641 0.3920 1
V V26 1 0.5697 0.6341 0.8691 1
V V27 1 0.5707 0.9989 0.7445 1
V V28 1 0.6808 0.9973 0.0089 1
V V29 1 0.6817 0.3655 0.8822 1
V V30 1 0.7136 0.6296 0.3538 1
V V31 1 0.7818 0.3637 0.1407 1
V V32 1 0.8156 0.6293 0.6195 1
V V33 1 0.8212 0.0025 0.4961 1
V V34 1 0.9239 0.0018 0.7600 1
V V35 1 0.9305 0.3657 0.6317 1
V V36 1 0.9668 0.6365 0.1080 1
O O37 1 0.0020 0.5828 0.7185 1
O O38 1 0.0059 0.8015 0.1644 1
O O39 1 0.0383 0.9947 0.6204 1
O O40 1 0.0851 0.3921 0.5291 1
O O41 1 0.0996 0.5962 0.9791 1
O O42 1 0.1212 0.7980 0.4364 1
O O43 1 0.1238 0.1982 0.3133 1
O O44 1 0.1242 0.0008 0.8761 1
O O45 1 0.1501 0.4041 0.7712 1
O O46 1 0.1668 0.6080 0.2210 1
O O47 1 0.2262 1.0000 0.1213 1
O O48 1 0.2454 0.2004 0.5869 1
O O49 1 0.2473 0.4168 0.0316 1
O O50 1 0.2517 0.5832 0.4669 1
O O51 1 0.2555 0.8005 0.9122 1
O O52 1 0.2805 0.0008 0.3693 1
O O53 1 0.3344 0.3914 0.2784 1
O O54 1 0.3490 0.5949 0.7287 1
O O55 1 0.3693 0.0014 0.6212 1
O O56 1 0.3750 0.8015 0.1832 1
O O57 1 0.3756 0.1983 0.0640 1
O O58 1 0.3995 0.4038 0.5202 1
O O59 1 0.4150 0.6077 0.9702 1
O O60 1 0.4554 0.9993 0.8800 1
O O61 1 0.4970 0.1989 0.3355 1
O O62 1 0.4980 0.4169 0.7822 1
O O63 1 0.5023 0.7994 0.6616 1
O O64 1 0.5023 0.5838 0.2179 1
O O65 1 0.5441 0.9999 0.1135 1
O O66 1 0.5828 0.3919 0.0290 1
O O67 1 0.5984 0.5944 0.4783 1
O O68 1 0.6238 0.2004 0.8156 1
O O69 1 0.6256 0.8006 0.9354 1
O O70 1 0.6269 0.9980 0.3739 1
O O71 1 0.6513 0.4066 0.2717 1
O O72 1 0.6644 0.6078 0.7208 1
O O73 1 0.7170 0.0001 0.6341 1
O O74 1 0.7460 0.2000 0.0883 1
O O75 1 0.7475 0.4192 0.5319 1
O O76 1 0.7533 0.5835 0.9688 1
O O77 1 0.7614 0.7967 0.4172 1
O O78 1 0.7761 0.0004 0.8789 1
O O79 1 0.8343 0.3926 0.7791 1
O O80 1 0.8481 0.5944 0.2272 1
O O81 1 0.8729 0.1997 0.5643 1
O O82 1 0.8762 0.7990 0.6823 1
O O83 1 0.8763 0.9992 0.1258 1
O O84 1 0.9013 0.4044 0.0221 1
O O85 1 0.9191 0.6113 0.4740 1
O O86 1 0.9764 0.0007 0.3904 1
O O87 1 0.9935 0.1995 0.8384 1
O O88 1 0.9971 0.4190 0.2826 1
] | 0.598 | 0.098 | 0.2303 | 0.0914 |
MP | Li3MnV(PO4)3 | data_[Li18Mn6V6P18O72]
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
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 [R-3]
_cell_length_a [8.5432]
_cell_length_b [8.5432]
_cell_length_c [22.7219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li3MnV(PO4)3]
_chemical_formula_sum '[Li18 Mn6 V6 P18 O72]'
_cell_volume [1436.1947]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0128 0.6317 0.7158 1
Mn Mn1 6 0.0000 0.0000 0.3498 1
V V2 6 0.0000 0.0000 0.1490 1
P P3 18 0.0078 0.2938 0.7505 1
O O4 18 0.0145 0.1951 0.8070 1
O O5 18 0.0469 0.2109 0.0943 1
O O6 18 0.0785 0.5145 0.3653 1
O O7 18 0.0910 0.5221 0.0692 1
] | 0.926 | 0.015 | 0.3011 | 0.021 |
MP | Ba2Pb | data_[Ba8Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8025]
_cell_length_b [5.8030]
_cell_length_c [10.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Pb]
_chemical_formula_sum '[Ba8 Pb4]'
_cell_volume [553.0513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0188 0.2500 0.6829 1
Ba Ba1 4 0.1600 0.2500 0.0791 1
Pb Pb2 4 0.2472 0.2500 0.3985 1
] | 0.029 | 0.0 | 0.0246 | 0.0 |
MP | CdRe2(H2O5)2 | data_[Cd4Re8H16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Re 1.9000 1.3500 0.7125
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 [7.8333]
_cell_length_b [9.2199]
_cell_length_c [14.2698]
_cell_angle_alpha [73.8028]
_cell_angle_beta [87.4895]
_cell_angle_gamma [71.5677]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdRe2(H2O5)2]
_chemical_formula_sum '[Cd4 Re8 H16 O40]'
_cell_volume [937.8017]
_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 2 0.2361 0.6336 0.1513 1
Cd Cd1 2 0.2515 0.2303 0.3450 1
Re Re2 2 0.2410 0.0932 0.9491 1
Re Re3 2 0.2450 0.5904 0.8886 1
Re Re4 2 0.2580 0.6357 0.5875 1
Re Re5 2 0.2830 0.8638 0.3783 1
H H6 2 0.0061 0.4236 0.6856 1
H H7 2 0.0407 0.0505 0.6901 1
H H8 2 0.1812 0.5434 0.3659 1
H H9 2 0.2369 0.0654 0.2105 1
H H10 2 0.2929 0.2951 0.1287 1
H H11 2 0.4682 0.7948 0.2059 1
H H12 2 0.4766 0.2726 0.1817 1
H H13 2 0.4855 0.6344 0.2879 1
O O14 2 0.0470 0.8540 0.3518 1
O O15 2 0.0486 0.1826 0.8683 1
O O16 2 0.0494 0.7550 0.6117 1
O O17 2 0.0805 0.5589 0.8258 1
O O18 2 0.1253 0.5393 0.3064 1
O O19 2 0.1666 0.0745 0.2685 1
O O20 2 0.1748 0.5963 0.0072 1
O O21 2 0.2356 0.2113 0.0271 1
O O22 2 0.2386 0.4452 0.6310 1
O O23 2 0.2428 0.9037 0.0191 1
O O24 2 0.2531 0.9009 0.4959 1
O O25 2 0.2769 0.7721 0.8277 1
O O26 2 0.3202 0.6384 0.4575 1
O O27 2 0.3418 0.2815 0.4621 1
O O28 2 0.3442 0.3227 0.1810 1
O O29 2 0.3952 0.7309 0.2475 1
O O30 2 0.4292 0.6287 0.6643 1
O O31 2 0.4341 0.0790 0.8800 1
O O32 2 0.4530 0.4388 0.8940 1
O O33 2 0.4803 0.9107 0.3460 1
] | 0.182 | 0.111 | 0.1009 | 0.1005 |
MP | Te3W2S | data_[Te6W4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4558]
_cell_length_b [3.4558]
_cell_length_c [39.2260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te3W2S]
_chemical_formula_sum '[Te6 W4 S2]'
_cell_volume [405.7042]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.3333 0.6667 0.6106 1
Te Te1 1 0.3333 0.6667 0.7054 1
Te Te2 1 0.6667 0.3333 0.0466 1
Te Te3 1 0.6667 0.3333 0.1414 1
Te Te4 1 0.6667 0.3333 0.4219 1
Te Te5 1 0.6667 0.3333 0.5166 1
W W6 1 0.3333 0.6667 0.0940 1
W W7 1 0.3333 0.6667 0.4692 1
W W8 1 0.6667 0.3333 0.2816 1
W W9 1 0.6667 0.3333 0.6581 1
S S10 1 0.3333 0.6667 0.2437 1
S S11 1 0.3333 0.6667 0.3196 1
] | 0.003 | 0.083 | 0.004 | 0.0805 |
MP | CaU(PO4)2 | data_[Ca4U4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.0809]
_cell_length_b [7.0282]
_cell_length_c [6.2015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaU(PO4)2]
_chemical_formula_sum '[Ca4 U4 P8 O32]'
_cell_volume [613.7249]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1198 0.2500 0.3939 1
U U1 4 0.1279 0.7500 0.1295 1
P P2 4 0.1272 0.7500 0.6284 1
P P3 4 0.1287 0.2500 0.9003 1
O O4 8 0.1290 0.5784 0.4694 1
O O5 8 0.1339 0.0728 0.0500 1
O O6 4 0.0332 0.2500 0.7745 1
O O7 4 0.0376 0.7500 0.7727 1
O O8 4 0.2094 0.2500 0.7298 1
O O9 4 0.2102 0.7500 0.7940 1
] | 0.141 | 0.0 | 0.0835 | 0.0 |
MP | NaCrH8(NF3)2 | data_[Na4Cr4H32N8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.6362]
_cell_length_b [8.6362]
_cell_length_c [8.6362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaCrH8(NF3)2]
_chemical_formula_sum '[Na4 Cr4 H32 N8 F24]'
_cell_volume [644.1219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1
Cr Cr1 4 0.0000 0.0000 0.0000 1
H H2 32 0.1814 0.1814 0.1814 1
N N3 8 0.2500 0.2500 0.2500 1
F F4 24 0.0000 0.0000 0.2255 1
] | 4.224 | 0.013 | 0.6312 | 0.0188 |
MP | KHCN4O5 | data_[K4H4C4N16O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.0358]
_cell_length_b [6.1441]
_cell_length_c [9.8374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.0028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [KHCN4O5]
_chemical_formula_sum '[K4 H4 C4 N16 O20]'
_cell_volume [610.2269]
_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 0.1838 0.4503 0.7737 1
H H1 4 0.2594 0.1372 0.1260 1
C C2 4 0.4649 0.2163 0.3359 1
N N3 4 0.0000 0.0275 0.5000 1
N N4 4 0.3514 0.0970 0.1787 1
N N5 4 0.3542 0.1058 0.6217 1
N N6 4 0.4146 0.3960 0.3505 1
O O7 4 0.0800 0.3434 0.9282 1
O O8 4 0.1198 0.0156 0.1399 1
O O9 4 0.2491 0.2103 0.5242 1
O O10 4 0.4496 0.2969 0.9941 1
O O11 4 0.4563 0.1686 0.6654 1
] | 2.78 | 0.388 | 0.5303 | 0.2495 |
MP | LaFe3(BO3)4 | data_[La3Fe9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [R32]
_cell_length_a [9.7167]
_cell_length_b [9.7167]
_cell_length_c [7.7717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [LaFe3(BO3)4]
_chemical_formula_sum '[La3 Fe9 B12 O36]'
_cell_volume [635.4520]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 3 0.0000 0.0000 0.0000 1
Fe Fe1 9 0.0000 0.4485 0.0000 1
B B2 9 0.0000 0.5547 0.5000 1
B B3 3 0.0000 0.0000 0.5000 1
O O4 18 0.0261 0.8100 0.1871 1
O O5 9 0.0000 0.1433 0.5000 1
O O6 9 0.0000 0.4113 0.5000 1
] | 2.304 | 0.01 | 0.4869 | 0.0152 |
MP | Re2Sb4O13 | data_[Re4Sb8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.8921]
_cell_length_b [9.5743]
_cell_length_c [10.2128]
_cell_angle_alpha [72.5880]
_cell_angle_beta [68.8198]
_cell_angle_gamma [66.5798]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Re2Sb4O13]
_chemical_formula_sum '[Re4 Sb8 O26]'
_cell_volume [649.2753]
_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
[
Re Re0 2 0.1541 0.6707 0.6328 1
Re Re1 2 0.3186 0.5456 0.2176 1
Sb Sb2 2 0.2088 0.2621 0.9608 1
Sb Sb3 2 0.2102 0.9046 0.8902 1
Sb Sb4 2 0.3014 0.1532 0.5584 1
Sb Sb5 2 0.3300 0.9603 0.2665 1
O O6 2 0.0536 0.1922 0.4178 1
O O7 2 0.0727 0.0937 0.0046 1
O O8 2 0.1396 0.7033 0.7980 1
O O9 2 0.1404 0.6224 0.3633 1
O O10 2 0.1544 0.0231 0.7071 1
O O11 2 0.1591 0.4805 0.6620 1
O O12 2 0.2114 0.5677 0.0862 1
O O13 2 0.3417 0.1438 0.1114 1
O O14 2 0.3643 0.6962 0.5065 1
O O15 2 0.3807 0.1336 0.8063 1
O O16 2 0.4271 0.0057 0.4076 1
O O17 2 0.4346 0.3488 0.2712 1
O O18 2 0.4808 0.6527 0.1490 1
] | 2.883 | 0.0 | 0.5388 | 0.0 |
MP | MgV2P2(H4O7)2 | data_[Mg1V2P2H8O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
V 1.6300 1.3500 0.7775
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 [P1]
_cell_length_a [6.3526]
_cell_length_b [6.3668]
_cell_length_c [8.0837]
_cell_angle_alpha [112.8110]
_cell_angle_beta [112.9340]
_cell_angle_gamma [90.3510]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgV2P2(H4O7)2]
_chemical_formula_sum '[Mg1 V2 P2 H8 O14]'
_cell_volume [272.7575]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.8420 0.8374 0.6815 1
V V1 1 0.1183 0.1205 0.2386 1
V V2 1 0.5648 0.5656 0.1278 1
P P3 1 0.0913 0.5931 0.1823 1
P P4 1 0.5910 0.0938 0.1840 1
H H5 1 0.0982 0.5612 0.8164 1
H H6 1 0.1573 0.9473 0.5728 1
H H7 1 0.2632 0.0791 0.8098 1
H H8 1 0.4193 0.6038 0.5630 1
H H9 1 0.5361 0.7300 0.8008 1
H H10 1 0.6075 0.1397 0.5649 1
H H11 1 0.7325 0.2601 0.8016 1
H H12 1 0.9646 0.4211 0.5802 1
O O13 1 0.0357 0.5764 0.6895 1
O O14 1 0.1179 0.0215 0.6860 1
O O15 1 0.1422 0.8562 0.3189 1
O O16 1 0.1771 0.4644 0.3184 1
O O17 1 0.2203 0.5436 0.0461 1
O O18 1 0.4634 0.1444 0.3212 1
O O19 1 0.5042 0.2220 0.0473 1
O O20 1 0.5394 0.8301 0.0472 1
O O21 1 0.5682 0.6575 0.6826 1
O O22 1 0.6623 0.1098 0.6841 1
O O23 1 0.6865 0.6845 0.3708 1
O O24 1 0.8271 0.5072 0.0453 1
O O25 1 0.8552 0.1789 0.3197 1
O O26 1 0.9987 0.9991 0.9956 1
] | 2.356 | 0.01 | 0.492 | 0.0152 |
MP | OsO4 | data_[Os2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.3313]
_cell_length_b [4.7927]
_cell_length_c [4.9267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [OsO4]
_chemical_formula_sum '[Os2 O8]'
_cell_volume [192.3485]
_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
[
Os Os0 2 0.0000 0.0004 0.5000 1
O O1 4 0.1137 0.2081 0.8198 1
O O2 4 0.1287 0.7915 0.4296 1
] | 3.247 | 0.001 | 0.5671 | 0.0024 |
MP | Li3AlF6 | data_[Li12Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.6713]
_cell_length_b [8.3501]
_cell_length_c [4.9474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3AlF6]
_chemical_formula_sum '[Li12 Al4 F24]'
_cell_volume [399.5375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1056 0.4555 0.0048 1
Li Li1 4 0.1253 0.8513 0.4922 1
Li Li2 4 0.1456 0.0467 0.9971 1
Al Al3 4 0.1278 0.2402 0.5001 1
F F4 4 0.0131 0.0913 0.6689 1
F F5 4 0.0241 0.2432 0.1920 1
F F6 4 0.0294 0.4020 0.6488 1
F F7 4 0.2231 0.0670 0.3613 1
F F8 4 0.2358 0.2336 0.8018 1
F F9 4 0.2440 0.3812 0.3259 1
] | 8.081 | 0.002 | 0.795 | 0.0042 |
MP | SCl | data_[S32Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [18.7626]
_cell_length_b [23.1742]
_cell_length_c [5.1879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [SCl]
_chemical_formula_sum '[S32 Cl32]'
_cell_volume [2255.7483]
_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
[
S S0 16 0.0100 0.1571 0.0366 1
S S1 16 0.0722 0.3179 0.7285 1
Cl Cl2 16 0.0182 0.4106 0.2843 1
Cl Cl3 16 0.1210 0.0051 0.2681 1
] | 2.88 | 0.0 | 0.5386 | 0.0 |
MP | Nb2FeO6 | data_[Nb8Fe4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [14.9551]
_cell_length_b [5.8315]
_cell_length_c [5.3333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Nb2FeO6]
_chemical_formula_sum '[Nb8 Fe4 O24]'
_cell_volume [465.1006]
_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 8 0.1648 0.3311 0.5104 1
Fe Fe1 4 0.0000 0.1429 0.2500 1
O O2 8 0.0815 0.1140 0.5907 1
O O3 8 0.1016 0.4016 0.1941 1
O O4 8 0.2409 0.3596 0.8368 1
] | 2.075 | 0.041 | 0.4633 | 0.0465 |
MP | LaWClO4 | data_[La4W4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [19.5415]
_cell_length_b [6.0577]
_cell_length_c [3.9396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaWClO4]
_chemical_formula_sum '[La4 W4 Cl4 O16]'
_cell_volume [466.3594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1029 0.2500 0.7444 1
W W1 4 0.1795 0.7500 0.2089 1
Cl Cl2 4 0.0122 0.7500 0.7525 1
O O3 8 0.1338 0.0196 0.2452 1
O O4 4 0.1748 0.7500 0.7346 1
O O5 4 0.2286 0.2500 0.7462 1
] | 2.908 | 0.024 | 0.5409 | 0.0305 |
MP | NaMg2H3(SO4)2 | data_[Na4Mg8H12S8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5319]
_cell_length_b [6.3951]
_cell_length_c [9.2136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaMg2H3(SO4)2]
_chemical_formula_sum '[Na4 Mg8 H12 S8 O32]'
_cell_volume [743.1113]
_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 0.1289 0.5000 0.0940 1
Mg Mg1 4 0.0099 0.0000 0.1873 1
Mg Mg2 4 0.2500 0.2500 0.5000 1
H H3 8 0.1402 0.1227 0.7264 1
H H4 4 0.1099 0.0000 0.4957 1
S S5 4 0.0167 0.5000 0.2923 1
S S6 4 0.2263 0.0000 0.1626 1
O O7 8 0.0120 0.3183 0.8324 1
O O8 8 0.2403 0.3017 0.7223 1
O O9 4 0.0964 0.0000 0.7146 1
O O10 4 0.1035 0.0000 0.0768 1
O O11 4 0.1411 0.5000 0.3723 1
O O12 4 0.1436 0.0000 0.4264 1
] | 4.872 | 0.041 | 0.6666 | 0.0465 |
MP | Li2V3CoO8 | data_[Li8V12Co4O32]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3045]
_cell_length_b [8.3160]
_cell_length_c [8.3615]
_cell_angle_alpha [89.9692]
_cell_angle_beta [89.7492]
_cell_angle_gamma [89.7158]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V3CoO8]
_chemical_formula_sum '[Li8 V12 Co4 O32]'
_cell_volume [577.4326]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0017 0.5017 0.5044 1
Li Li1 1 0.2467 0.7482 0.7476 1
Li Li2 1 0.2526 0.2525 0.2459 1
Li Li3 1 0.4952 0.4977 0.0024 1
Li Li4 1 0.5024 0.9978 0.4984 1
Li Li5 1 0.7470 0.7516 0.2530 1
Li Li6 1 0.7535 0.2480 0.7529 1
Li Li7 1 0.9968 0.0043 0.9984 1
V V8 1 0.1208 0.1274 0.6327 1
V V9 1 0.1252 0.8646 0.3812 1
V V10 1 0.1257 0.6205 0.1211 1
V V11 1 0.3692 0.3853 0.6234 1
V V12 1 0.3758 0.1283 0.8789 1
V V13 1 0.3784 0.8733 0.1304 1
V V14 1 0.6220 0.3778 0.3671 1
V V15 1 0.6289 0.6257 0.6240 1
V V16 1 0.6302 0.8805 0.8743 1
V V17 1 0.8717 0.1220 0.3723 1
V V18 1 0.8769 0.3739 0.1226 1
V V19 1 0.8822 0.6224 0.8698 1
Co Co20 1 0.1230 0.3755 0.8731 1
Co Co21 1 0.3741 0.6250 0.3760 1
Co Co22 1 0.6245 0.1225 0.1274 1
Co Co23 1 0.8756 0.8753 0.6267 1
O O24 1 0.1077 0.1066 0.3837 1
O O25 1 0.1090 0.6118 0.8768 1
O O26 1 0.1107 0.8884 0.6138 1
O O27 1 0.1211 0.3870 0.1038 1
O O28 1 0.1294 0.1422 0.8606 1
O O29 1 0.1326 0.3625 0.6403 1
O O30 1 0.1374 0.6433 0.3705 1
O O31 1 0.1470 0.8694 0.1363 1
O O32 1 0.3551 0.1418 0.6298 1
O O33 1 0.3580 0.3668 0.8580 1
O O34 1 0.3652 0.8609 0.3643 1
O O35 1 0.3671 0.6393 0.1458 1
O O36 1 0.3774 0.6075 0.6110 1
O O37 1 0.3850 0.3900 0.3856 1
O O38 1 0.3911 0.1119 0.1143 1
O O39 1 0.3968 0.8816 0.8842 1
O O40 1 0.6056 0.6112 0.3849 1
O O41 1 0.6101 0.8893 0.1140 1
O O42 1 0.6117 0.3802 0.6041 1
O O43 1 0.6215 0.1127 0.8960 1
O O44 1 0.6276 0.3570 0.1444 1
O O45 1 0.6405 0.8641 0.6374 1
O O46 1 0.6427 0.1331 0.3643 1
O O47 1 0.6434 0.6341 0.8648 1
O O48 1 0.8592 0.8651 0.8624 1
O O49 1 0.8595 0.1342 0.1392 1
O O50 1 0.8639 0.3618 0.3658 1
O O51 1 0.8725 0.6447 0.6379 1
O O52 1 0.8848 0.6172 0.1101 1
O O53 1 0.8873 0.3870 0.8851 1
O O54 1 0.8876 0.8838 0.3949 1
O O55 1 0.8910 0.1117 0.6117 1
] | 0.8 | 0.145 | 0.276 | 0.123 |
MP | VAg2O3F | data_[V8Ag16O24F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ag 1.9300 1.6000 1.0867
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 [5.7082]
_cell_length_b [10.6274]
_cell_length_c [13.9349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VAg2O3F]
_chemical_formula_sum '[V8 Ag16 O24 F8]'
_cell_volume [771.6609]
_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
[
V V0 4 0.0605 0.5155 0.2855 1
V V1 4 0.1271 0.2316 0.4140 1
Ag Ag2 4 0.2208 0.7038 0.9170 1
Ag Ag3 4 0.3331 0.5532 0.5648 1
Ag Ag4 4 0.3547 0.5265 0.0965 1
Ag Ag5 4 0.4217 0.2451 0.2240 1
O O6 4 0.1048 0.0742 0.6919 1
O O7 4 0.1569 0.1466 0.3089 1
O O8 4 0.1841 0.7187 0.0939 1
O O9 4 0.2085 0.1089 0.9027 1
O O10 4 0.3306 0.6063 0.3343 1
O O11 4 0.3432 0.1681 0.5315 1
F F12 4 0.0555 0.1021 0.1030 1
F F13 4 0.2838 0.5687 0.7439 1
] | 1.683 | 0.018 | 0.4177 | 0.0243 |
MP | LiTi2V3O12 | data_[Li4Ti8V12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0057]
_cell_length_b [9.1465]
_cell_length_c [15.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1670]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiTi2V3O12]
_chemical_formula_sum '[Li4 Ti8 V12 O48]'
_cell_volume [1041.7323]
_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 0.0021 0.2223 0.8112 1
Ti Ti1 4 0.1358 0.5339 0.8844 1
Ti Ti2 4 0.3713 0.5194 0.6194 1
V V3 4 0.0281 0.1093 0.1411 1
V V4 4 0.2522 0.6192 0.1446 1
V V5 4 0.4570 0.2488 0.4871 1
O O6 4 0.0050 0.2156 0.6799 1
O O7 4 0.0910 0.5178 0.7410 1
O O8 4 0.0938 0.5838 0.1726 1
O O9 4 0.1632 0.5655 0.0152 1
O O10 4 0.1824 0.5587 0.4650 1
O O11 4 0.1855 0.1035 0.1096 1
O O12 4 0.2415 0.1652 0.4174 1
O O13 4 0.2827 0.6937 0.6549 1
O O14 4 0.3666 0.6221 0.9424 1
O O15 4 0.4552 0.5255 0.2346 1
O O16 4 0.4676 0.1308 0.0774 1
O O17 4 0.4761 0.1627 0.8958 1
] | 2.35 | 0.007 | 0.4914 | 0.0115 |
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