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 | Rb2Ge4O9 | data_[Rb12Ge24O54]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [12.2985]
_cell_length_b [12.2985]
_cell_length_c [10.0298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Rb2Ge4O9]
_chemical_formula_sum '[Rb12 Ge24 O54]'
_cell_volume [1313.8053]
_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 12 0.0024 0.3370 0.4307 1
Ge Ge1 12 0.1506 0.4842 0.7216 1
Ge Ge2 6 0.0000 0.1780 0.7500 1
Ge Ge3 4 0.3333 0.6667 0.4706 1
Ge Ge4 2 0.0000 0.0000 0.0000 1
O O5 12 0.0710 0.1486 0.8874 1
O O6 12 0.1181 0.3272 0.6797 1
O O7 12 0.1864 0.5765 0.5774 1
O O8 12 0.2459 0.5178 0.8623 1
O O9 6 0.0000 0.4715 0.7500 1
] | 2.862 | 0.0 | 0.5371 | 0.0 |
MP | SiAg2S3 | data_[Si4Ag8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7429]
_cell_length_b [6.7187]
_cell_length_c [13.4373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SiAg2S3]
_chemical_formula_sum '[Si4 Ag8 S12]'
_cell_volume [534.3667]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1604 0.6527 0.5051 1
Ag Ag1 4 0.2265 0.5205 0.2517 1
Ag Ag2 4 0.4871 0.1061 0.6131 1
S S3 4 0.1251 0.7036 0.8573 1
S S4 4 0.1520 0.1710 0.9827 1
S S5 4 0.4410 0.7478 0.6580 1
] | 1.332 | 0.006 | 0.3695 | 0.0101 |
MP | Mn2Co3Te3O16 | data_[Mn4Co6Te6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3093]
_cell_length_b [6.0229]
_cell_length_c [9.3005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn2Co3Te3O16]
_chemical_formula_sum '[Mn4 Co6 Te6 O32]'
_cell_volume [577.4803]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1517 0.5000 0.0252 1
Mn Mn1 2 0.3244 0.0000 0.4889 1
Co Co2 4 0.0919 0.2510 0.2868 1
Co Co3 2 0.1649 0.0000 0.7915 1
Te Te4 4 0.4130 0.2477 0.7863 1
Te Te5 2 0.3408 0.5000 0.2865 1
O O6 4 0.0698 0.2490 0.8957 1
O O7 4 0.2444 0.2740 0.1690 1
O O8 4 0.2621 0.2296 0.6710 1
O O9 4 0.4245 0.2598 0.3928 1
O O10 2 0.0086 0.0000 0.1828 1
O O11 2 0.0272 0.5000 0.1740 1
O O12 2 0.1574 0.0000 0.3957 1
O O13 2 0.1718 0.5000 0.3927 1
O O14 2 0.3319 0.5000 0.9031 1
O O15 2 0.3438 0.0000 0.9088 1
O O16 2 0.4807 0.0000 0.6593 1
O O17 2 0.4889 0.5000 0.6750 1
] | 0.043 | 0.153 | 0.0335 | 0.128 |
MP | Li4Cr(PO4)2 | data_[Li16Cr4P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4137]
_cell_length_b [10.4024]
_cell_length_c [8.2704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li4Cr(PO4)2]
_chemical_formula_sum '[Li16 Cr4 P8 O32]'
_cell_volume [698.9065]
_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 0.1504 0.6487 0.1494 1
Li Li1 4 0.3488 0.1641 0.8427 1
Li Li2 4 0.4014 0.6645 0.9018 1
Li Li3 4 0.4770 0.5728 0.2283 1
Cr Cr4 4 0.0973 0.1560 0.0879 1
P P5 4 0.2328 0.0884 0.4665 1
P P6 4 0.2979 0.5932 0.5287 1
O O7 4 0.0695 0.0950 0.3240 1
O O8 4 0.1479 0.6675 0.5607 1
O O9 4 0.2032 0.1669 0.6173 1
O O10 4 0.2560 0.0527 0.9927 1
O O11 4 0.2792 0.5516 0.0233 1
O O12 4 0.3432 0.6513 0.3734 1
O O13 4 0.3770 0.1514 0.4081 1
O O14 4 0.4427 0.6018 0.6889 1
] | 1.427 | 0.044 | 0.3834 | 0.0492 |
MP | Ca3(WN2)2 | data_[Ca12W8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0683]
_cell_length_b [8.6019]
_cell_length_c [5.6212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3(WN2)2]
_chemical_formula_sum '[Ca12 W8 N16]'
_cell_volume [535.1844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1140 0.1283 0.4715 1
Ca Ca1 4 0.0000 0.3936 0.7500 1
W W2 8 0.1977 0.3728 0.1001 1
N N3 8 0.1223 0.1644 0.0012 1
N N4 8 0.1592 0.4244 0.4307 1
] | 0.008 | 0.173 | 0.0088 | 0.1403 |
MP | KNa3WO5 | data_[K4Na12W4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1637]
_cell_length_b [7.5746]
_cell_length_c [9.2082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1415]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KNa3WO5]
_chemical_formula_sum '[K4 Na12 W4 O20]'
_cell_volume [619.7864]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2511 0.5000 1
Na Na1 8 0.0970 0.2549 0.8872 1
Na Na2 4 0.1897 0.0000 0.2736 1
W W3 4 0.1912 0.5000 0.2581 1
O O4 8 0.1639 0.2807 0.1546 1
O O5 4 0.0208 0.5000 0.7419 1
O O6 4 0.0991 0.0000 0.7509 1
O O7 4 0.2463 0.5000 0.4662 1
] | 3.595 | 0.004 | 0.5917 | 0.0073 |
MP | SrMgF4 | data_[Sr4Mg4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9936]
_cell_length_b [14.6054]
_cell_length_c [5.6875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrMgF4]
_chemical_formula_sum '[Sr4 Mg4 F16]'
_cell_volume [331.7360]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3425 0.5446 1
Mg Mg1 4 0.0000 0.0845 0.5954 1
F F2 4 0.0000 0.0343 0.9305 1
F F3 4 0.0000 0.1617 0.3102 1
F F4 4 0.0000 0.2020 0.7891 1
F F5 4 0.0000 0.4161 0.1133 1
] | 6.688 | 0.025 | 0.7467 | 0.0315 |
MP | ZnClO8 | data_[Zn4Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5980]
_cell_length_b [14.8972]
_cell_length_c [5.9258]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.0075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnClO8]
_chemical_formula_sum '[Zn4 Cl4 O32]'
_cell_volume [749.6518]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.3201 0.5750 0.0113 1
Cl Cl1 4 0.3298 0.1105 0.2864 1
O O2 4 0.0880 0.6080 0.2660 1
O O3 4 0.1130 0.6253 0.0618 1
O O4 4 0.2206 0.0880 0.0877 1
O O5 4 0.2915 0.0593 0.4927 1
O O6 4 0.2958 0.7145 0.6764 1
O O7 4 0.3387 0.2031 0.3440 1
O O8 4 0.3736 0.6433 0.7410 1
O O9 4 0.4901 0.0751 0.2470 1
] | 0.412 | 0.312 | 0.1802 | 0.2146 |
MP | LiC2O5 | data_[Li1C2O5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6753]
_cell_length_b [5.9514]
_cell_length_c [6.8889]
_cell_angle_alpha [72.9892]
_cell_angle_beta [84.3525]
_cell_angle_gamma [86.3336]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiC2O5]
_chemical_formula_sum '[Li1 C2 O5]'
_cell_volume [143.2940]
_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 0.5049 0.3438 0.5381 1
C C1 1 0.1256 0.9002 0.1803 1
C C2 1 0.5313 0.4944 0.9647 1
O O3 1 0.0100 0.3006 0.5335 1
O O4 1 0.2670 0.8096 0.3310 1
O O5 1 0.4265 0.5635 0.8011 1
O O6 1 0.6321 0.4270 0.1294 1
O O7 1 0.9883 0.9879 0.0269 1
] | 0.002 | 0.324 | 0.0029 | 0.2203 |
MP | K2MnF6 | data_[K8Mn4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3665]
_cell_length_b [8.3665]
_cell_length_c [8.3665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2MnF6]
_chemical_formula_sum '[K8 Mn4 F24]'
_cell_volume [585.6502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
F F2 24 0.0000 0.0000 0.2206 1
] | 3.346 | 0.006 | 0.5743 | 0.0101 |
MP | Na3CaAl3Si3SO16 | data_[Na3Ca1Al3Si3S1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.8110]
_cell_length_b [7.8243]
_cell_length_c [7.8386]
_cell_angle_alpha [110.8349]
_cell_angle_beta [108.3300]
_cell_angle_gamma [109.1210]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3CaAl3Si3SO16]
_chemical_formula_sum '[Na3 Ca1 Al3 Si3 S1 O16]'
_cell_volume [369.2245]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0046 0.6261 0.9995 1
Na Na1 1 0.3715 0.3641 0.3620 1
Na Na2 1 0.6252 0.9965 0.9978 1
Ca Ca3 1 0.9979 0.0308 0.6516 1
Al Al4 1 0.2517 0.5068 0.7579 1
Al Al5 1 0.7469 0.2491 0.4972 1
Al Al6 1 0.7527 0.4973 0.2459 1
Si Si7 1 0.2518 0.7564 0.5050 1
Si Si8 1 0.4987 0.7464 0.2551 1
Si Si9 1 0.5033 0.2542 0.7479 1
S S10 1 0.9992 0.9946 0.9931 1
O O11 1 0.0032 0.9905 0.1816 1
O O12 1 0.0142 0.7193 0.4196 1
O O13 1 0.0155 0.1966 0.0058 1
O O14 1 0.1775 0.9797 0.9682 1
O O15 1 0.2917 0.6083 0.5965 1
O O16 1 0.3037 0.7124 0.3092 1
O O17 1 0.3062 0.2958 0.7192 1
O O18 1 0.4123 0.0054 0.6954 1
O O19 1 0.4133 0.7103 0.0207 1
O O20 1 0.5714 0.2856 0.5820 1
O O21 1 0.5834 0.5907 0.2887 1
O O22 1 0.6930 0.9852 0.4196 1
O O23 1 0.6989 0.4070 0.9838 1
O O24 1 0.7126 0.2918 0.2914 1
O O25 1 0.8018 0.8170 0.7984 1
O O26 1 0.9977 0.3820 0.7070 1
] | 4.575 | 0.038 | 0.651 | 0.0438 |
MP | Cs2V5H5O16 | data_[Cs8V20H20O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
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 [10.2825]
_cell_length_b [14.4293]
_cell_length_c [11.8045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2V5H5O16]
_chemical_formula_sum '[Cs8 V20 H20 O64]'
_cell_volume [1667.0009]
_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 0.0721 0.7286 0.4106 1
Cs Cs1 4 0.3106 0.1291 0.9533 1
V V2 4 0.3137 0.1009 0.5741 1
V V3 4 0.3346 0.1112 0.3198 1
V V4 4 0.3756 0.5871 0.2220 1
V V5 4 0.3924 0.5854 0.9618 1
V V6 4 0.3995 0.5706 0.7035 1
H H7 4 0.0054 0.5675 0.6746 1
H H8 4 0.0702 0.5309 0.5811 1
H H9 4 0.0740 0.0332 0.6629 1
H H10 4 0.0873 0.5209 0.8641 1
H H11 4 0.4545 0.2239 0.7315 1
O O12 4 0.0040 0.0706 0.9120 1
O O13 4 0.0080 0.5597 0.8226 1
O O14 4 0.1975 0.1823 0.5427 1
O O15 4 0.2141 0.1899 0.2852 1
O O16 4 0.2532 0.0163 0.6573 1
O O17 4 0.2683 0.0277 0.4285 1
O O18 4 0.2785 0.0256 0.1985 1
O O19 4 0.2869 0.6457 0.2900 1
O O20 4 0.3108 0.6340 0.0569 1
O O21 4 0.3213 0.6318 0.8225 1
O O22 4 0.3280 0.6278 0.5814 1
O O23 4 0.4417 0.1549 0.7199 1
O O24 4 0.4420 0.1537 0.4849 1
O O25 4 0.4667 0.1611 0.2602 1
O O26 4 0.4799 0.5063 0.3383 1
O O27 4 0.4945 0.0008 0.6101 1
] | 2.483 | 0.014 | 0.504 | 0.0199 |
MP | Ba10Ru3W(Cl2O9)2 | data_[Ba10Ru3W1Cl4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ru 2.2000 1.3000 0.6610
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 [P3m1]
_cell_length_a [5.9628]
_cell_length_b [5.9628]
_cell_length_c [25.1102]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba10Ru3W(Cl2O9)2]
_chemical_formula_sum '[Ba10 Ru3 W1 Cl4 O18]'
_cell_volume [773.1697]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.3333 0.6667 0.1691 1
Ba Ba1 1 0.3333 0.6667 0.3298 1
Ba Ba2 1 0.3333 0.6667 0.5830 1
Ba Ba3 1 0.3333 0.6667 0.7503 1
Ba Ba4 1 0.3333 0.6667 0.9183 1
Ba Ba5 1 0.6667 0.3333 0.0828 1
Ba Ba6 1 0.6667 0.3333 0.2440 1
Ba Ba7 1 0.6667 0.3333 0.4178 1
Ba Ba8 1 0.6667 0.3333 0.6715 1
Ba Ba9 1 0.6667 0.3333 0.8289 1
Ru Ru10 1 0.0000 0.0000 0.1960 1
Ru Ru11 1 0.0000 0.0000 0.6933 1
Ru Ru12 1 0.0000 0.0000 0.8069 1
W W13 1 0.0000 0.0000 0.3039 1
Cl Cl14 1 0.3333 0.6667 0.0453 1
Cl Cl15 1 0.3333 0.6667 0.4534 1
Cl Cl16 1 0.6667 0.3333 0.5450 1
Cl Cl17 1 0.6667 0.3333 0.9537 1
O O18 3 0.1567 0.3134 0.2527 1
O O19 3 0.1592 0.3184 0.6549 1
O O20 3 0.1595 0.3189 0.8449 1
O O21 3 0.3008 0.1504 0.7499 1
O O22 3 0.3143 0.1571 0.3437 1
O O23 3 0.3193 0.1596 0.1563 1
] | 0.061 | 0.017 | 0.044 | 0.0232 |
MP | Li3MnV(PO4)3 | data_[Li24Mn8V8P24O96]
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 [C2/c]
_cell_length_a [11.9785]
_cell_length_b [16.7869]
_cell_length_c [10.0792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li3MnV(PO4)3]
_chemical_formula_sum '[Li24 Mn8 V8 P24 O96]'
_cell_volume [1671.7984]
_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 0.0633 0.1848 0.6174 1
Li Li1 8 0.1830 0.4388 0.3726 1
Li Li2 4 0.0000 0.1369 0.2500 1
Li Li3 4 0.0000 0.3831 0.7500 1
Mn Mn4 4 0.0000 0.5000 0.0000 1
Mn Mn5 4 0.2500 0.2500 0.5000 1
V V6 4 0.0000 0.0000 0.0000 1
V V7 4 0.2500 0.2500 0.0000 1
P P8 8 0.0663 0.3094 0.1299 1
P P9 8 0.1869 0.0644 0.8759 1
P P10 8 0.2479 0.1251 0.2480 1
O O11 8 0.0147 0.3937 0.1223 1
O O12 8 0.0359 0.2424 0.4071 1
O O13 8 0.0972 0.2942 0.9978 1
O O14 8 0.0984 0.1043 0.1137 1
O O15 8 0.1093 0.0006 0.9069 1
O O16 8 0.1450 0.1533 0.8845 1
O O17 8 0.1461 0.0618 0.6989 1
O O18 8 0.1514 0.4416 0.7156 1
O O19 8 0.1635 0.4526 0.9952 1
O O20 8 0.1945 0.3031 0.7992 1
O O21 8 0.2014 0.3053 0.3041 1
O O22 8 0.2411 0.1479 0.3942 1
] | 0.39 | 0.073 | 0.1736 | 0.0729 |
MP | CaTh(PO4)2 | data_[Ca2Th2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4361]
_cell_length_b [6.7630]
_cell_length_c [6.9749]
_cell_angle_alpha [89.0204]
_cell_angle_beta [88.9963]
_cell_angle_gamma [76.4673]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTh(PO4)2]
_chemical_formula_sum '[Ca2 Th2 P4 O16]'
_cell_volume [295.0953]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0884 0.7107 0.6509 1
Th Th1 2 0.3876 0.7782 0.1682 1
P P2 2 0.1162 0.1963 0.8395 1
P P3 2 0.3902 0.3027 0.3332 1
O O4 2 0.0003 0.1153 0.6753 1
O O5 2 0.0592 0.7443 0.0026 1
O O6 2 0.2015 0.4813 0.3822 1
O O7 2 0.2260 0.3693 0.7818 1
O O8 2 0.2966 0.1177 0.2925 1
O O9 2 0.3139 0.0290 0.9071 1
O O10 2 0.4366 0.7494 0.5102 1
O O11 2 0.4997 0.6222 0.8479 1
] | 4.629 | 0.0 | 0.6539 | 0.0 |
MP | Ca3Er3Ge2BO13 | data_[Ca6Er6Ge4B2O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.4158]
_cell_length_b [10.4836]
_cell_length_c [7.3924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7080]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca3Er3Ge2BO13]
_chemical_formula_sum '[Ca6 Er6 Ge4 B2 O26]'
_cell_volume [573.6910]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2312 0.0019 0.4618 1
Ca Ca1 2 0.0000 0.2309 0.0000 1
Er Er2 4 0.2266 0.0028 0.0010 1
Er Er3 2 0.0000 0.7737 0.0000 1
Ge Ge4 2 0.0000 0.2471 0.5000 1
Ge Ge5 2 0.0000 0.7473 0.5000 1
B B6 2 0.0000 0.5025 0.0000 1
O O7 4 0.0062 0.1478 0.7025 1
O O8 4 0.0067 0.8446 0.7040 1
O O9 4 0.0080 0.4233 0.8429 1
O O10 4 0.1629 0.5875 0.1566 1
O O11 4 0.1937 0.6487 0.7018 1
O O12 4 0.2004 0.3466 0.7056 1
O O13 2 0.0000 0.9918 0.0000 1
] | 3.842 | 0.004 | 0.6079 | 0.0073 |
MP | CeP4(ClO)13 | data_[Ce4P16Cl52O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.3350]
_cell_length_b [14.9458]
_cell_length_c [19.2795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeP4(ClO)13]
_chemical_formula_sum '[Ce4 P16 Cl52 O52]'
_cell_volume [2858.0155]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.4007 0.2019 0.4652 1
P P1 4 0.1446 0.1055 0.9502 1
P P2 4 0.2269 0.1125 0.5844 1
P P3 4 0.3452 0.5379 0.8787 1
P P4 4 0.4187 0.6469 0.3409 1
Cl Cl5 4 0.0307 0.6703 0.5941 1
Cl Cl6 4 0.0472 0.1515 0.5676 1
Cl Cl7 4 0.1025 0.5086 0.3900 1
Cl Cl8 4 0.1561 0.5652 0.8577 1
Cl Cl9 4 0.1581 0.2209 0.2832 1
Cl Cl10 4 0.1847 0.0720 0.0604 1
Cl Cl11 4 0.2245 0.6811 0.2922 1
Cl Cl12 4 0.2245 0.5207 0.0782 1
Cl Cl13 4 0.3267 0.5444 0.7683 1
Cl Cl14 4 0.3520 0.7130 0.5559 1
Cl Cl15 4 0.3543 0.1413 0.6966 1
Cl Cl16 4 0.4284 0.5202 0.3760 1
Cl Cl17 4 0.4622 0.6432 0.2525 1
O O18 4 0.0767 0.1995 0.7550 1
O O19 4 0.1240 0.1570 0.2205 1
O O20 4 0.1448 0.1806 0.3495 1
O O21 4 0.2141 0.7102 0.4938 1
O O22 4 0.2563 0.1561 0.9493 1
O O23 4 0.2605 0.1540 0.5262 1
O O24 4 0.3048 0.2452 0.3193 1
O O25 4 0.3668 0.6730 0.6276 1
O O26 4 0.3811 0.0562 0.4087 1
O O27 4 0.4014 0.6926 0.0702 1
O O28 4 0.4363 0.6129 0.9265 1
O O29 4 0.4408 0.6668 0.5294 1
O O30 4 0.4904 0.2084 0.0952 1
] | 0.189 | 0.301 | 0.1038 | 0.2093 |
MP | La2Si(IO2)2 | data_[La8Si4I8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.5826]
_cell_length_b [8.5971]
_cell_length_c [12.2848]
_cell_angle_alpha [107.6248]
_cell_angle_beta [99.3359]
_cell_angle_gamma [90.0902]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2Si(IO2)2]
_chemical_formula_sum '[La8 Si4 I8 O16]'
_cell_volume [851.2072]
_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 0.1594 0.4331 0.8751 1
La La1 2 0.2227 0.2160 0.1866 1
La La2 2 0.2827 0.9343 0.8769 1
La La3 2 0.3634 0.7158 0.1868 1
Si Si4 2 0.0609 0.8003 0.0254 1
Si Si5 2 0.4514 0.3013 0.0259 1
I I6 2 0.0023 0.0562 0.3349 1
I I7 2 0.1497 0.5890 0.3506 1
I I8 2 0.3450 0.4376 0.6620 1
I I9 2 0.4863 0.9096 0.6500 1
O O10 2 0.0629 0.7444 0.8839 1
O O11 2 0.0892 0.6389 0.0704 1
O O12 2 0.1180 0.1424 0.9634 1
O O13 2 0.2133 0.9261 0.0936 1
O O14 2 0.3316 0.4265 0.0949 1
O O15 2 0.3643 0.6411 0.9622 1
O O16 2 0.3836 0.2460 0.8844 1
O O17 2 0.4432 0.1390 0.0699 1
] | 3.063 | 0.028 | 0.5532 | 0.0345 |
MP | Sb2(KrF4)5 | data_[Sb8Kr20F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Kr 3.0000 2.02 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2642]
_cell_length_b [31.7998]
_cell_length_c [8.3795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5333]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2(KrF4)5]
_chemical_formula_sum '[Sb8 Kr20 F80]'
_cell_volume [2048.4459]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.2104 0.0758 0.0575 1
Sb Sb1 4 0.3152 0.6760 0.9622 1
Kr Kr2 4 0.1443 0.6950 0.4056 1
Kr Kr3 4 0.1961 0.1239 0.5443 1
Kr Kr4 4 0.2401 0.5306 0.9878 1
Kr Kr5 4 0.2431 0.2191 0.9806 1
Kr Kr6 4 0.3410 0.5588 0.6040 1
F F7 4 0.0197 0.0727 0.8397 1
F F8 4 0.0878 0.1193 0.1268 1
F F9 4 0.0964 0.0339 0.1450 1
F F10 4 0.0978 0.2235 0.1382 1
F F11 4 0.0989 0.6808 0.7680 1
F F12 4 0.1094 0.5299 0.1269 1
F F13 4 0.1346 0.1818 0.4802 1
F F14 4 0.2194 0.6313 0.0544 1
F F15 4 0.2308 0.7167 0.0824 1
F F16 4 0.2587 0.0660 0.6097 1
F F17 4 0.2995 0.5837 0.3935 1
F F18 4 0.3193 0.1179 0.9662 1
F F19 4 0.3331 0.0325 0.9871 1
F F20 4 0.3557 0.6707 0.4330 1
F F21 4 0.3722 0.2176 0.8403 1
F F22 4 0.3921 0.6352 0.8353 1
F F23 4 0.3964 0.0773 0.2770 1
F F24 4 0.3981 0.5294 0.8433 1
F F25 4 0.4071 0.7205 0.8649 1
F F26 4 0.4672 0.1730 0.3487 1
] | 1.184 | 0.009 | 0.3465 | 0.014 |
MP | Li5V3CrO8 | data_[Li20V12Cr4O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.9693]
_cell_length_b [10.4618]
_cell_length_c [9.9233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3195]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li5V3CrO8]
_chemical_formula_sum '[Li20 V12 Cr4 O32]'
_cell_volume [619.6949]
_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
[
Li Li0 4 0.1926 0.4017 0.0554 1
Li Li1 4 0.2785 0.0979 0.5583 1
Li Li2 4 0.4849 0.1684 0.7744 1
Li Li3 4 0.4851 0.5000 0.9868 1
Li Li4 4 0.4863 0.3047 0.5584 1
V V5 4 0.2286 0.4170 0.7866 1
V V6 4 0.2434 0.0847 0.2889 1
V V7 4 0.4836 0.3299 0.2870 1
Cr Cr8 4 0.4859 0.1678 0.0271 1
O O9 4 0.2203 0.2556 0.6594 1
O O10 4 0.2312 0.0870 0.9111 1
O O11 4 0.2343 0.4158 0.4108 1
O O12 4 0.2561 0.2476 0.1598 1
O O13 4 0.4792 0.3353 0.9109 1
O O14 4 0.4796 0.4973 0.1769 1
O O15 4 0.4920 0.0111 0.1575 1
O O16 4 0.4966 0.1709 0.4066 1
] | 0.746 | 0.088 | 0.2645 | 0.0842 |
MP | Li3CuF4 | data_[Li6Cu2F8]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8802]
_cell_length_b [2.8802]
_cell_length_c [20.4522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3CuF4]
_chemical_formula_sum '[Li6 Cu2 F8]'
_cell_volume [146.9284]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.3333 0.6667 0.8841 1
Li Li1 2 0.0000 0.0000 0.0000 1
Cu Cu2 2 0.3333 0.6667 0.2500 1
F F3 4 0.0000 0.0000 0.1717 1
F F4 4 0.3333 0.6667 0.4419 1
] | 0.856 | 0.087 | 0.2874 | 0.0835 |
MP | RbSb4S7O | data_[Rb4Sb16S28O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
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 [7.5205]
_cell_length_b [26.8238]
_cell_length_c [9.9949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbSb4S7O]
_chemical_formula_sum '[Rb4 Sb16 S28 O4]'
_cell_volume [1565.1780]
_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 0.3108 0.5670 0.3490 1
Sb Sb1 4 0.1919 0.1771 0.7035 1
Sb Sb2 4 0.1970 0.1788 0.0973 1
Sb Sb3 4 0.3389 0.7433 0.3829 1
Sb Sb4 4 0.4660 0.1161 0.5322 1
S S5 4 0.1230 0.1222 0.8674 1
S S6 4 0.1936 0.0952 0.5795 1
S S7 4 0.2129 0.0964 0.2252 1
S S8 4 0.2617 0.2313 0.4294 1
S S9 4 0.3726 0.5202 0.8648 1
S S10 4 0.3729 0.6813 0.2108 1
S S11 4 0.3774 0.6784 0.5819 1
O O12 4 0.4386 0.5070 0.7535 1
] | 1.018 | 0.355 | 0.3181 | 0.2348 |
MP | As(S2F3)2 | data_[As16S64F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [15.4669]
_cell_length_b [13.6946]
_cell_length_c [16.6553]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9205]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As(S2F3)2]
_chemical_formula_sum '[As16 S64 F96]'
_cell_volume [3356.6453]
_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
[
As As0 4 0.0044 0.5374 0.2469 1
As As1 4 0.2641 0.0555 0.0674 1
As As2 4 0.3113 0.0340 0.5869 1
As As3 4 0.3728 0.7286 0.8647 1
S S4 4 0.0168 0.6558 0.5671 1
S S5 4 0.0550 0.2189 0.4767 1
S S6 4 0.0562 0.2266 0.5999 1
S S7 4 0.0741 0.6749 0.9214 1
S S8 4 0.1166 0.6976 0.6739 1
S S9 4 0.1443 0.6990 0.4663 1
S S10 4 0.1680 0.6774 0.1369 1
S S11 4 0.2391 0.7398 0.5764 1
S S12 4 0.2669 0.2232 0.3821 1
S S13 4 0.2733 0.1849 0.7864 1
S S14 4 0.2951 0.0946 0.3321 1
S S15 4 0.3467 0.0679 0.8473 1
S S16 4 0.4335 0.1203 0.3724 1
S S17 4 0.4401 0.2145 0.2792 1
S S18 4 0.4565 0.1361 0.9321 1
S S19 4 0.4831 0.6698 0.6584 1
F F20 4 0.0009 0.0221 0.3606 1
F F21 4 0.0099 0.5525 0.3542 1
F F22 4 0.0404 0.1578 0.2762 1
F F23 4 0.0484 0.0831 0.7689 1
F F24 4 0.1078 0.5093 0.7761 1
F F25 4 0.1161 0.5851 0.2699 1
F F26 4 0.1593 0.0018 0.0678 1
F F27 4 0.2074 0.1095 0.9678 1
F F28 4 0.2317 0.0316 0.6454 1
F F29 4 0.2395 0.1599 0.1198 1
F F30 4 0.2401 0.5473 0.0121 1
F F31 4 0.2504 0.1342 0.5271 1
F F32 4 0.2529 0.7113 0.8390 1
F F33 4 0.2877 0.5504 0.5149 1
F F34 4 0.3207 0.0007 0.1660 1
F F35 4 0.3551 0.6432 0.3588 1
F F36 4 0.3628 0.7263 0.7547 1
F F37 4 0.3677 0.1077 0.0645 1
F F38 4 0.3690 0.5673 0.1463 1
F F39 4 0.3789 0.1159 0.6630 1
F F40 4 0.3824 0.7319 0.9743 1
F F41 4 0.3880 0.6006 0.8694 1
F F42 4 0.3904 0.0377 0.5301 1
F F43 4 0.4909 0.7468 0.8893 1
] | 1.241 | 0.0 | 0.3556 | 0.0 |
MP | Cr(PO3)5 | data_[Cr2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0909]
_cell_length_b [13.7081]
_cell_length_c [8.9459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4344]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cr(PO3)5]
_chemical_formula_sum '[Cr2 P10 O30]'
_cell_volume [611.9099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.5000 0.0000 0.5000 1
P P1 4 0.0035 0.1416 0.5198 1
P P2 4 0.3455 0.0785 0.8120 1
P P3 2 0.4546 0.7500 0.0008 1
O O4 4 0.1329 0.1474 0.6964 1
O O5 4 0.1589 0.0736 0.4368 1
O O6 4 0.2128 0.0259 0.9199 1
O O7 4 0.2950 0.6231 0.5001 1
O O8 4 0.4401 0.6605 0.1147 1
O O9 4 0.4972 0.0181 0.7109 1
O O10 2 0.0417 0.2500 0.4622 1
O O11 2 0.2181 0.7500 0.8680 1
O O12 2 0.2980 0.2500 0.0691 1
] | 0.223 | 0.094 | 0.1171 | 0.0886 |
MP | LiFe2O2F3 | data_[Li2Fe4O4F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1150]
_cell_length_b [5.9367]
_cell_length_c [7.1063]
_cell_angle_alpha [71.0405]
_cell_angle_beta [89.6135]
_cell_angle_gamma [64.7433]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe2O2F3]
_chemical_formula_sum '[Li2 Fe4 O4 F6]'
_cell_volume [182.3673]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.8837 0.5633 0.9841 1
Li Li1 1 0.9350 0.4651 0.4740 1
Fe Fe2 1 0.2947 0.8835 0.6323 1
Fe Fe3 1 0.3249 0.8937 0.1290 1
Fe Fe4 1 0.6750 0.1240 0.8705 1
Fe Fe5 1 0.7202 0.1068 0.3760 1
O O6 1 0.1362 0.9051 0.3670 1
O O7 1 0.4927 0.8912 0.8695 1
O O8 1 0.5458 0.0905 0.1401 1
O O9 1 0.8820 0.1141 0.6332 1
F F10 1 0.0621 0.7550 0.0377 1
F F11 1 0.3223 0.2431 0.4686 1
F F12 1 0.3645 0.5017 0.7563 1
F F13 1 0.6742 0.5003 0.2490 1
F F14 1 0.7057 0.7509 0.5486 1
F F15 1 0.9581 0.2466 0.9596 1
] | 1.918 | 0.08 | 0.4459 | 0.0783 |
MP | Li2PdO2 | data_[Li4Pd2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.0341]
_cell_length_b [3.8275]
_cell_length_c [9.3163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2PdO2]
_chemical_formula_sum '[Li4 Pd2 O4]'
_cell_volume [108.1881]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.3030 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.5000 0.3497 1
] | 1.197 | 0.0 | 0.3486 | 0.0 |
MP | K2CeAuCl6 | data_[K8Ce4Au4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ce 1.1200 1.8500 1.0800
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9355]
_cell_length_b [10.9355]
_cell_length_c [10.9355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2CeAuCl6]
_chemical_formula_sum '[K8 Ce4 Au4 Cl24]'
_cell_volume [1307.7120]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Ce Ce1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Cl Cl3 24 0.0000 0.0000 0.2502 1
] | 2.237 | 0.163 | 0.4802 | 0.1342 |
MP | K3GdCl6 | data_[K12Gd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2728]
_cell_length_b [7.8539]
_cell_length_c [12.7351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3GdCl6]
_chemical_formula_sum '[K12 Gd4 Cl24]'
_cell_volume [1258.4431]
_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 0.0987 0.5326 0.8591 1
K K1 4 0.3154 0.0636 0.7662 1
K K2 4 0.3205 0.5660 0.6129 1
Gd Gd3 2 0.0000 0.0000 0.0000 1
Gd Gd4 2 0.5000 0.0000 0.5000 1
Cl Cl5 4 0.1042 0.7112 0.0958 1
Cl Cl6 4 0.1192 0.0004 0.8692 1
Cl Cl7 4 0.1406 0.1797 0.1575 1
Cl Cl8 4 0.3430 0.2104 0.5041 1
Cl Cl9 4 0.3448 0.7164 0.8919 1
Cl Cl10 4 0.4996 0.6445 0.1934 1
] | 2.853 | 0.016 | 0.5364 | 0.0221 |
MP | Li2Co(PO3)5 | data_[Li4Co2P10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1428]
_cell_length_b [13.2928]
_cell_length_c [8.8877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8735]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Co(PO3)5]
_chemical_formula_sum '[Li4 Co2 P10 O30]'
_cell_volume [594.5786]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0580 0.1163 0.0910 1
Co Co1 2 0.5000 0.0000 0.5000 1
P P2 4 0.0001 0.6395 0.4820 1
P P3 4 0.3418 0.0748 0.8150 1
P P4 2 0.4554 0.7500 0.9864 1
O O5 4 0.1396 0.1450 0.6946 1
O O6 4 0.1458 0.0713 0.4275 1
O O7 4 0.1889 0.0303 0.9245 1
O O8 4 0.2955 0.6250 0.4950 1
O O9 4 0.4453 0.6562 0.1042 1
O O10 4 0.4881 0.0062 0.7249 1
O O11 2 0.0467 0.2500 0.4607 1
O O12 2 0.1921 0.7500 0.8779 1
O O13 2 0.2860 0.2500 0.0658 1
] | 0.95 | 0.034 | 0.3056 | 0.0402 |
MP | PC2S2N3 | data_[P6C12S12N18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1979]
_cell_length_b [10.5127]
_cell_length_c [11.9884]
_cell_angle_alpha [99.4058]
_cell_angle_beta [97.1078]
_cell_angle_gamma [95.8194]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PC2S2N3]
_chemical_formula_sum '[P6 C12 S12 N18]'
_cell_volume [1003.6213]
_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
[
P P0 2 0.0348 0.7474 0.8087 1
P P1 2 0.0856 0.0149 0.8179 1
P P2 2 0.1811 0.8482 0.6386 1
C C3 2 0.0063 0.7312 0.4358 1
C C4 2 0.1867 0.5799 0.9341 1
C C5 2 0.1982 0.8599 0.2051 1
C C6 2 0.2674 0.4079 0.2797 1
C C7 2 0.3333 0.1313 0.9968 1
C C8 2 0.4930 0.1441 0.4164 1
S S9 2 0.1025 0.3798 0.6517 1
S S10 2 0.2719 0.4673 0.9771 1
S S11 2 0.3220 0.1312 0.4609 1
S S12 2 0.3756 0.8184 0.2222 1
S S13 2 0.4212 0.4991 0.3488 1
S S14 2 0.4677 0.1682 0.1047 1
N N15 2 0.0200 0.8916 0.8692 1
N N16 2 0.0574 0.8862 0.1917 1
N N17 2 0.0889 0.8214 0.5031 1
N N18 2 0.1219 0.6707 0.9062 1
N N19 2 0.1293 0.7292 0.6997 1
N N20 2 0.1523 0.3355 0.2219 1
N N21 2 0.1530 0.9896 0.6978 1
N N22 2 0.2310 0.1098 0.9118 1
N N23 2 0.3773 0.8447 0.6212 1
] | 3.325 | 0.127 | 0.5728 | 0.1113 |
MP | B9H11N4 | data_[B36H44N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.5504]
_cell_length_b [6.1623]
_cell_length_c [19.7773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0796]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B9H11N4]
_chemical_formula_sum '[B36 H44 N16]'
_cell_volume [1037.9692]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0299 0.1962 0.6272 1
B B1 4 0.0810 0.5703 0.3788 1
B B2 4 0.0878 0.7453 0.9485 1
B B3 4 0.0879 0.7408 0.3075 1
B B4 4 0.2608 0.6151 0.4322 1
B B5 4 0.2614 0.6059 0.3400 1
B B6 4 0.2880 0.6087 0.9501 1
B B7 4 0.2912 0.6224 0.8182 1
B B8 4 0.4037 0.7459 0.8918 1
H H9 4 0.0175 0.1024 0.8775 1
H H10 4 0.0295 0.7303 0.5004 1
H H11 4 0.0333 0.7133 0.2505 1
H H12 4 0.0379 0.5697 0.8257 1
H H13 4 0.0390 0.5604 0.9228 1
H H14 4 0.1670 0.1592 0.6332 1
H H15 4 0.2998 0.0242 0.9722 1
H H16 4 0.3018 0.0374 0.8046 1
H H17 4 0.3374 0.5242 0.0017 1
H H18 4 0.3899 0.1312 0.3852 1
H H19 4 0.4578 0.2327 0.1034 1
N N20 4 0.3209 0.5049 0.8838 1
N N21 4 0.3527 0.5299 0.7578 1
N N22 4 0.3547 0.6273 0.7041 1
N N23 4 0.3629 0.7021 0.6513 1
] | 3.008 | 0.508 | 0.5489 | 0.2988 |
MP | Li4Be3P3IO12 | data_[Li8Be6P6I2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
P 2.1900 1.0000 0.5500
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [8.2450]
_cell_length_b [8.2450]
_cell_length_c [8.2450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [Li4Be3P3IO12]
_chemical_formula_sum '[Li8 Be6 P6 I2 O24]'
_cell_volume [560.4898]
_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 8 0.1934 0.1934 0.1934 1
Be Be1 6 0.0000 0.5000 0.2500 1
P P2 6 0.0000 0.2500 0.5000 1
I I3 2 0.0000 0.0000 0.0000 1
O O4 24 0.0747 0.3538 0.6382 1
] | 5.377 | 0.0 | 0.6914 | 0.0 |
MP | Sr51W12N56O3 | data_[Sr51W12N56O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.2347]
_cell_length_b [13.1863]
_cell_length_c [16.9881]
_cell_angle_alpha [102.5308]
_cell_angle_beta [95.3315]
_cell_angle_gamma [109.8155]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr51W12N56O3]
_chemical_formula_sum '[Sr51 W12 N56 O3]'
_cell_volume [2272.9942]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0093 0.9528 0.2000 1
Sr Sr1 2 0.0253 0.8631 0.4037 1
Sr Sr2 2 0.0668 0.8225 0.8484 1
Sr Sr3 2 0.0785 0.6409 0.6699 1
Sr Sr4 2 0.0874 0.6892 0.2488 1
Sr Sr5 2 0.1243 0.6558 0.4574 1
Sr Sr6 2 0.1421 0.5777 0.8567 1
Sr Sr7 2 0.1501 0.5030 0.0657 1
Sr Sr8 2 0.2034 0.4538 0.5265 1
Sr Sr9 2 0.2164 0.3258 0.9023 1
Sr Sr10 2 0.2370 0.2795 0.0978 1
Sr Sr11 2 0.2383 0.2326 0.2990 1
Sr Sr12 2 0.2551 0.1860 0.5059 1
Sr Sr13 2 0.2855 0.1339 0.7221 1
Sr Sr14 2 0.3098 0.0448 0.1228 1
Sr Sr15 2 0.3203 0.9817 0.3260 1
Sr Sr16 2 0.3552 0.9577 0.5442 1
Sr Sr17 2 0.3559 0.9020 0.7466 1
Sr Sr18 2 0.3593 0.8583 0.9480 1
Sr Sr19 2 0.3957 0.8011 0.1644 1
Sr Sr20 2 0.4063 0.7637 0.3738 1
Sr Sr21 2 0.4225 0.6658 0.7681 1
Sr Sr22 2 0.4559 0.6078 0.9758 1
Sr Sr23 2 0.4663 0.5229 0.4020 1
Sr Sr24 2 0.4794 0.5704 0.1818 1
Sr Sr25 1 0.0000 0.0000 0.0000 1
W W26 2 0.0298 0.9005 0.6150 1
W W27 2 0.0946 0.7419 0.0682 1
W W28 2 0.2183 0.3797 0.7155 1
W W29 2 0.2238 0.4852 0.2646 1
W W30 2 0.3722 0.1192 0.9432 1
W W31 2 0.4820 0.7552 0.5907 1
N N32 2 0.0097 0.3890 0.9050 1
N N33 2 0.0201 0.2094 0.9896 1
N N34 2 0.0391 0.2431 0.4635 1
N N35 2 0.0645 0.3919 0.1970 1
N N36 2 0.0990 0.4352 0.6705 1
N N37 2 0.1108 0.0546 0.3558 1
N N38 2 0.1181 0.8985 0.7137 1
N N39 2 0.1222 0.2442 0.7401 1
N N40 2 0.1363 0.1139 0.1564 1
N N41 2 0.1611 0.0139 0.5777 1
N N42 2 0.1844 0.8504 0.1723 1
N N43 2 0.2128 0.0092 0.9450 1
N N44 2 0.2182 0.6988 0.0132 1
N N45 2 0.2183 0.5146 0.3795 1
N N46 2 0.2564 0.7391 0.8038 1
N N47 2 0.2872 0.6221 0.2315 1
N N48 2 0.3000 0.6900 0.5837 1
N N49 2 0.3154 0.4812 0.8195 1
N N50 2 0.3307 0.3543 0.6408 1
N N51 2 0.3495 0.4184 0.2485 1
N N52 2 0.3497 0.4572 0.0431 1
N N53 2 0.3839 0.2270 0.8794 1
N N54 2 0.4359 0.3474 0.4466 1
N N55 2 0.4409 0.2008 0.0561 1
N N56 2 0.4426 0.1717 0.2962 1
N N57 2 0.4638 0.1314 0.4690 1
N N58 2 0.4798 0.0852 0.6857 1
N N59 2 0.4834 0.0450 0.9052 1
O O60 2 0.2227 0.8213 0.3941 1
O O61 1 0.0000 0.0000 0.5000 1
] | 0.099 | 0.096 | 0.0639 | 0.09 |
MP | NbNi2BO6 | data_[Nb4Ni8B4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2170]
_cell_length_b [8.7322]
_cell_length_c [4.5394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbNi2BO6]
_chemical_formula_sum '[Nb4 Ni8 B4 O24]'
_cell_volume [404.9872]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0802 0.7500 0.9751 1
Ni Ni1 8 0.1360 0.0701 0.4802 1
B B2 4 0.2263 0.2500 0.9100 1
O O3 8 0.0385 0.5832 0.7400 1
O O4 8 0.2084 0.6160 0.2612 1
O O5 4 0.0855 0.2500 0.7839 1
O O6 4 0.2271 0.2500 0.2286 1
] | 2.732 | 0.0 | 0.5262 | 0.0 |
MP | Li2Cu4S3 | data_[Li8Cu16S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.8401]
_cell_length_b [3.7975]
_cell_length_c [10.0313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Cu4S3]
_chemical_formula_sum '[Li8 Cu16 S12]'
_cell_volume [535.7314]
_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 0.1645 0.0000 0.8492 1
Li Li1 4 0.1916 0.5000 0.3522 1
Cu Cu2 4 0.0152 0.5000 0.8819 1
Cu Cu3 4 0.0305 0.5000 0.6355 1
Cu Cu4 4 0.1011 0.0000 0.5136 1
Cu Cu5 4 0.1013 0.0000 0.0995 1
S S6 4 0.0299 0.0000 0.2746 1
S S7 4 0.1615 0.5000 0.0433 1
S S8 4 0.1820 0.5000 0.6222 1
] | 0.116 | 0.036 | 0.0721 | 0.042 |
MP | MnPH2O5 | data_[Mn4P4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.8869]
_cell_length_b [7.7338]
_cell_length_c [7.5278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnPH2O5]
_chemical_formula_sum '[Mn4 P4 H8 O20]'
_cell_volume [372.8788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.2500 0.2500 0.5000 1
P P1 4 0.0000 0.4259 0.7500 1
H H2 8 0.0913 0.0269 0.2054 1
O O3 8 0.0377 0.3107 0.5986 1
O O4 8 0.1979 0.4592 0.3431 1
O O5 4 0.0000 0.1025 0.2500 1
] | 2.431 | 0.0 | 0.4991 | 0.0 |
MP | Ca3Mn2WO9 | data_[Ca12Mn8W4O36]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8768]
_cell_length_b [5.5897]
_cell_length_c [18.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3Mn2WO9]
_chemical_formula_sum '[Ca12 Mn8 W4 O36]'
_cell_volume [717.4124]
_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 0.0781 0.0428 0.3365 1
Ca Ca1 4 0.2346 0.5542 0.5033 1
Ca Ca2 4 0.3899 0.0555 0.6546 1
Mn Mn3 4 0.1657 0.5062 0.6667 1
Mn Mn4 2 0.0000 0.0000 0.5000 1
Mn Mn5 2 0.5000 0.0000 0.5000 1
W W6 4 0.3349 0.0030 0.8319 1
O O7 4 0.1142 0.1950 0.0732 1
O O8 4 0.1303 0.0261 0.8636 1
O O9 4 0.1326 0.6998 0.0977 1
O O10 4 0.1887 0.2003 0.7356 1
O O11 4 0.2129 0.7120 0.7664 1
O O12 4 0.2337 0.5280 0.9752 1
O O13 4 0.4451 0.2096 0.3939 1
O O14 4 0.4650 0.0292 0.2030 1
O O15 4 0.4813 0.6916 0.4275 1
] | 0.32 | 0.029 | 0.1514 | 0.0354 |
MP | Sr2CaUO6 | data_[Sr4Ca2U2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9736]
_cell_length_b [6.1371]
_cell_length_c [10.3986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2CaUO6]
_chemical_formula_sum '[Sr4 Ca2 U2 O12]'
_cell_volume [312.8793]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2661 0.0474 0.2529 1
Ca Ca1 2 0.5000 0.0000 0.0000 1
U U2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1296 0.0439 0.7335 1
O O4 4 0.2482 0.7209 0.5618 1
O O5 4 0.3317 0.1885 0.5490 1
] | 2.209 | 0.0 | 0.4773 | 0.0 |
MP | Ca5P3ClO12 | data_[Ca20P12Cl4O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8329]
_cell_length_b [6.7733]
_cell_length_c [19.6461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca5P3ClO12]
_chemical_formula_sum '[Ca20 P12 Cl4 O48]'
_cell_volume [1133.4122]
_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 0.0165 0.7475 0.6252 1
Ca Ca1 4 0.2507 0.7481 0.8831 1
Ca Ca2 4 0.2660 0.2486 0.2577 1
Ca Ca3 4 0.3257 0.0041 0.5801 1
Ca Ca4 4 0.3404 0.0043 0.0866 1
P P5 4 0.0317 0.7480 0.9543 1
P P6 4 0.3773 0.7467 0.7339 1
P P7 4 0.4086 0.2460 0.9385 1
Cl Cl8 4 0.0013 0.0752 0.7494 1
O O9 4 0.0794 0.5766 0.4196 1
O O10 4 0.0880 0.5554 0.9328 1
O O11 4 0.1298 0.7360 0.5462 1
O O12 4 0.1464 0.2477 0.5750 1
O O13 4 0.2654 0.5720 0.2096 1
O O14 4 0.2721 0.5594 0.7057 1
O O15 4 0.3400 0.0761 0.3812 1
O O16 4 0.3502 0.2429 0.9985 1
O O17 4 0.3645 0.0560 0.8873 1
O O18 4 0.4076 0.7392 0.0186 1
O O19 4 0.4630 0.7444 0.1846 1
O O20 4 0.4971 0.7433 0.8230 1
] | 5.625 | 0.0 | 0.7028 | 0.0 |
MP | SrH6C4O7 | data_[Sr4H24C16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2576]
_cell_length_b [6.7432]
_cell_length_c [8.5692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SrH6C4O7]
_chemical_formula_sum '[Sr4 H24 C16 O28]'
_cell_volume [759.0435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0138 0.2500 1
H H1 8 0.0440 0.4909 0.3190 1
H H2 8 0.1310 0.2764 0.0074 1
H H3 8 0.1859 0.3015 0.8541 1
C C4 8 0.1773 0.2057 0.5179 1
C C5 8 0.2328 0.2163 0.3805 1
O O6 8 0.0881 0.1494 0.5327 1
O O7 8 0.1179 0.2855 0.8923 1
O O8 8 0.2088 0.1715 0.2370 1
O O9 4 0.0000 0.3994 0.2500 1
] | 2.885 | 0.165 | 0.539 | 0.1354 |
MP | SrO2 | data_[Sr2O4]
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 [I4/mmm]
_cell_length_a [3.5733]
_cell_length_b [3.5733]
_cell_length_c [6.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrO2]
_chemical_formula_sum '[Sr2 O4]'
_cell_volume [87.0886]
_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 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.3893 1
] | 2.849 | 0.0 | 0.536 | 0.0 |
MP | N2 | data_[N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.4397]
_cell_length_b [9.4397]
_cell_length_c [12.8447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N48]'
_cell_volume [991.2196]
_cell_formula_units_Z [24]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
N N0 36 0.0529 0.2684 0.7226 1
N N1 12 0.0000 0.0000 0.0433 1
] | 6.955 | 0.002 | 0.7566 | 0.0042 |
MP | Cr4Si2Cl2O7 | data_[Cr16Si8Cl8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.5101]
_cell_length_b [12.9570]
_cell_length_c [10.6462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Cr4Si2Cl2O7]
_chemical_formula_sum '[Cr16 Si8 Cl8 O28]'
_cell_volume [897.4650]
_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
[
Cr Cr0 2 0.1484 0.1137 0.4050 1
Cr Cr1 2 0.1803 0.1281 0.8970 1
Cr Cr2 2 0.2147 0.3621 0.3842 1
Cr Cr3 2 0.2177 0.3728 0.8867 1
Cr Cr4 2 0.5478 0.2329 0.0788 1
Cr Cr5 2 0.5584 0.4579 0.6867 1
Cr Cr6 2 0.8144 0.0321 0.0914 1
Cr Cr7 2 0.8196 0.2759 0.5784 1
Si Si8 2 0.0569 0.2606 0.1447 1
Si Si9 2 0.0646 0.4955 0.6272 1
Si Si10 2 0.3212 0.0014 0.6430 1
Si Si11 2 0.3240 0.2391 0.6360 1
Cl Cl12 2 0.5728 0.3728 0.2888 1
Cl Cl13 2 0.6256 0.3833 0.9521 1
Cl Cl14 2 0.7545 0.1244 0.4398 1
Cl Cl15 2 0.8147 0.1166 0.7664 1
O O16 2 0.0093 0.3840 0.1653 1
O O17 2 0.1233 0.0191 0.0389 1
O O18 2 0.1300 0.2626 0.5323 1
O O19 2 0.1552 0.4937 0.4851 1
O O20 2 0.1729 0.2281 0.2778 1
O O21 2 0.2242 0.2522 0.0294 1
O O22 2 0.2492 0.4608 0.7287 1
O O23 2 0.2495 0.0009 0.2876 1
O O24 2 0.2516 0.2443 0.7799 1
O O25 2 0.3860 0.1194 0.6035 1
O O26 2 0.5099 0.0754 0.1094 1
O O27 2 0.5178 0.3136 0.6064 1
O O28 2 0.8527 0.1929 0.1090 1
O O29 2 0.8600 0.4252 0.6446 1
] | 2.32 | 0.0 | 0.4884 | 0.0 |
MP | LiMo3P3O13 | data_[Li2Mo6P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.6775]
_cell_length_b [6.6656]
_cell_length_c [10.9654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiMo3P3O13]
_chemical_formula_sum '[Li2 Mo6 P6 O26]'
_cell_volume [553.6546]
_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 0.4179 0.7500 0.8660 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
Mo Mo2 2 0.2340 0.2500 0.5480 1
Mo Mo3 2 0.3605 0.7500 0.2024 1
P P4 2 0.2128 0.7500 0.4820 1
P P5 2 0.2649 0.2500 0.2265 1
P P6 2 0.3067 0.2500 0.8773 1
O O7 4 0.2114 0.0550 0.8998 1
O O8 4 0.2588 0.5638 0.5627 1
O O9 4 0.3791 0.0680 0.2006 1
O O10 2 0.0213 0.7500 0.4115 1
O O11 2 0.0931 0.2500 0.1227 1
O O12 2 0.1359 0.7500 0.0946 1
O O13 2 0.2069 0.2500 0.3518 1
O O14 2 0.3364 0.7500 0.3794 1
O O15 2 0.3528 0.2500 0.7424 1
O O16 2 0.4999 0.2500 0.9511 1
] | 1.239 | 0.019 | 0.3553 | 0.0254 |
MP | Tb2CoTe2(SO7)2 | data_[Tb2Co1Te2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3133]
_cell_length_b [7.9392]
_cell_length_c [8.2097]
_cell_angle_alpha [64.1362]
_cell_angle_beta [73.0619]
_cell_angle_gamma [85.7353]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tb2CoTe2(SO7)2]
_chemical_formula_sum '[Tb2 Co1 Te2 S2 O14]'
_cell_volume [297.5450]
_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
[
Tb Tb0 2 0.0846 0.2520 0.0163 1
Co Co1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.4830 0.7285 0.6613 1
S S3 2 0.2326 0.7542 0.2502 1
O O4 2 0.0972 0.5942 0.2554 1
O O5 2 0.1289 0.7738 0.4287 1
O O6 2 0.1762 0.9239 0.0879 1
O O7 2 0.2470 0.5622 0.8953 1
O O8 2 0.2477 0.9227 0.6673 1
O O9 2 0.2763 0.1917 0.2503 1
O O10 2 0.4797 0.2699 0.7845 1
] | 3.065 | 0.0 | 0.5533 | 0.0 |
MP | RbTm(WO4)2 | data_[Rb4Tm4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.9256]
_cell_length_b [10.5598]
_cell_length_c [7.4616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2049]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [RbTm(WO4)2]
_chemical_formula_sum '[Rb4 Tm4 W8 O32]'
_cell_volume [657.4770]
_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 0.0000 0.1998 0.7500 1
Tm Tm1 4 0.0000 0.2231 0.2500 1
W W2 8 0.1955 0.4940 0.2139 1
O O3 8 0.0175 0.3884 0.4629 1
O O4 8 0.1314 0.0893 0.1944 1
O O5 8 0.1876 0.4341 0.9394 1
O O6 8 0.2106 0.1556 0.6197 1
] | 3.324 | 0.0 | 0.5727 | 0.0 |
MP | Na2Bi5AuO11 | data_[Na4Bi10Au2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.4957]
_cell_length_b [12.4957]
_cell_length_c [3.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Na2Bi5AuO11]
_chemical_formula_sum '[Na4 Bi10 Au2 O22]'
_cell_volume [611.7747]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2039 0.7039 0.0000 1
Bi Bi1 8 0.0494 0.2305 0.5000 1
Bi Bi2 2 0.0000 0.5000 0.0000 1
Au Au3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0033 0.6715 0.0000 1
O O5 8 0.1088 0.1222 0.0000 1
O O6 4 0.2118 0.2882 0.5000 1
O O7 2 0.0000 0.5000 0.5000 1
] | 0.892 | 0.069 | 0.2945 | 0.0698 |
MP | Li3NiAsCO7 | data_[Li6Ni2As2C2O14]
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
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0767]
_cell_length_b [6.5702]
_cell_length_c [8.5076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li3NiAsCO7]
_chemical_formula_sum '[Li6 Ni2 As2 C2 O14]'
_cell_volume [282.8236]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2480 0.5190 0.2317 1
Li Li1 2 0.2212 0.2500 0.5970 1
Ni Ni2 2 0.2073 0.7500 0.8209 1
As As3 2 0.2793 0.2500 0.9169 1
C C4 2 0.3107 0.7500 0.5331 1
O O5 4 0.1671 0.0539 0.7945 1
O O6 2 0.0666 0.7500 0.5676 1
O O7 2 0.1666 0.2500 0.1007 1
O O8 2 0.3740 0.7500 0.3882 1
O O9 2 0.3788 0.7500 0.0558 1
O O10 2 0.4947 0.7500 0.6493 1
] | 3.542 | 0.047 | 0.5881 | 0.0518 |
MP | SbPO5 | data_[Sb4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [C2/c]
_cell_length_a [6.9003]
_cell_length_b [8.1829]
_cell_length_c [7.1430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbPO5]
_chemical_formula_sum '[Sb4 P4 O20]'
_cell_volume [361.7020]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.3319 0.2500 1
O O2 8 0.0904 0.2238 0.1277 1
O O3 8 0.1831 0.4423 0.4025 1
O O4 4 0.0000 0.0936 0.7500 1
] | 2.558 | 0.0 | 0.5109 | 0.0 |
MP | Be4N6O19 | data_[Be32N48O152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [13.9776]
_cell_length_b [13.9776]
_cell_length_c [13.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Be4N6O19]
_chemical_formula_sum '[Be32 N48 O152]'
_cell_volume [2730.8464]
_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
[
Be Be0 24 0.1208 0.7378 0.2532 1
Be Be1 8 0.1993 0.1993 0.1993 1
N N2 24 0.0696 0.5951 0.6929 1
N N3 24 0.1138 0.1556 0.6194 1
O O4 24 0.0073 0.5435 0.6632 1
O O5 24 0.0470 0.1300 0.5710 1
O O6 24 0.0499 0.6678 0.7485 1
O O7 24 0.0804 0.6710 0.3411 1
O O8 24 0.0978 0.6806 0.1535 1
O O9 24 0.1113 0.1486 0.2583 1
O O10 8 0.2333 0.7333 0.7667 1
] | 3.711 | 0.015 | 0.5994 | 0.021 |
MP | Rb2AgC3(SN)3 | data_[Rb8Ag4C12S12N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.5135]
_cell_length_b [16.3556]
_cell_length_c [7.9756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2AgC3(SN)3]
_chemical_formula_sum '[Rb8 Ag4 C12 S12 N12]'
_cell_volume [1181.6495]
_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 0.1900 0.1563 0.0403 1
Rb Rb1 4 0.3587 0.0076 0.6775 1
Ag Ag2 4 0.2454 0.7411 0.7288 1
C C3 4 0.0542 0.1523 0.5058 1
C C4 4 0.2540 0.5481 0.6190 1
C C5 4 0.4841 0.1871 0.4273 1
S S6 4 0.0664 0.6394 0.1901 1
S S7 4 0.1599 0.5919 0.7362 1
S S8 4 0.4364 0.7222 0.5420 1
N N9 4 0.1441 0.1605 0.6457 1
N N10 4 0.3209 0.5144 0.5357 1
N N11 4 0.4249 0.1224 0.4041 1
] | 3.231 | 0.052 | 0.5659 | 0.056 |
MP | P2PbO9 | data_[P8Pb4O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0084]
_cell_length_b [5.1080]
_cell_length_c [16.4088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P2PbO9]
_chemical_formula_sum '[P8 Pb4 O36]'
_cell_volume [699.5358]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.0011 0.7400 0.8834 1
P P1 4 0.4805 0.7343 0.1114 1
Pb Pb2 4 0.2477 0.2328 0.9899 1
O O3 4 0.0366 0.0385 0.8998 1
O O4 4 0.1032 0.1960 0.7150 1
O O5 4 0.1094 0.1326 0.5712 1
O O6 4 0.1622 0.5901 0.9123 1
O O7 4 0.3214 0.6085 0.5771 1
O O8 4 0.3620 0.6626 0.7591 1
O O9 4 0.3890 0.1289 0.9133 1
O O10 4 0.4515 0.2344 0.2842 1
O O11 4 0.4543 0.0558 0.5802 1
] | 0.331 | 0.267 | 0.1551 | 0.1922 |
MP | FeCo3(PO4)4 | data_[Fe1Co3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8388]
_cell_length_b [5.9072]
_cell_length_c [9.8248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FeCo3(PO4)4]
_chemical_formula_sum '[Fe1 Co3 P4 O16]'
_cell_volume [280.8206]
_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
[
Fe Fe0 1 0.9566 0.0000 0.7231 1
Co Co1 1 0.0303 0.5000 0.2702 1
Co Co2 1 0.4293 0.5000 0.7854 1
Co Co3 1 0.5319 0.0000 0.2298 1
P P4 1 0.0957 0.0000 0.4002 1
P P5 1 0.4195 0.0000 0.9065 1
P P6 1 0.5892 0.5000 0.0960 1
P P7 1 0.9093 0.5000 0.5998 1
O O8 2 0.2406 0.2042 0.3285 1
O O9 2 0.2667 0.2023 0.8302 1
O O10 2 0.7396 0.2961 0.1672 1
O O11 2 0.7637 0.2945 0.6698 1
O O12 1 0.1526 0.0000 0.5530 1
O O13 1 0.2262 0.5000 0.6202 1
O O14 1 0.2743 0.5000 0.1189 1
O O15 1 0.3455 0.0000 0.0579 1
O O16 1 0.6530 0.5000 0.9426 1
O O17 1 0.7288 0.0000 0.8848 1
O O18 1 0.7786 0.0000 0.3762 1
O O19 1 0.8580 0.5000 0.4441 1
] | 0.642 | 0.049 | 0.2409 | 0.0535 |
MP | Ti3TePb4O13 | data_[Ti9Te3Pb12O39]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.3783]
_cell_length_b [7.3783]
_cell_length_c [18.2412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti3TePb4O13]
_chemical_formula_sum '[Ti9 Te3 Pb12 O39]'
_cell_volume [860.0097]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 9 0.1674 0.3348 0.3330 1
Te Te1 3 0.0000 0.0000 0.5002 1
Pb Pb2 9 0.1699 0.3397 0.8327 1
Pb Pb3 3 0.0000 0.0000 0.0018 1
O O4 9 0.0774 0.5387 0.1087 1
O O5 9 0.0820 0.5410 0.3562 1
O O6 9 0.2054 0.4108 0.9764 1
O O7 9 0.2068 0.7932 0.2259 1
O O8 3 0.0000 0.0000 0.8741 1
] | 1.569 | 0.002 | 0.403 | 0.0042 |
MP | Cr3(NO5)2 | data_[Cr18N12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [12.6190]
_cell_length_b [12.6190]
_cell_length_c [13.4031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Cr3(NO5)2]
_chemical_formula_sum '[Cr18 N12 O60]'
_cell_volume [1848.3763]
_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
[
Cr Cr0 12 0.0509 0.3687 0.0769 1
Cr Cr1 6 0.1597 0.7612 0.7500 1
N N2 6 0.0986 0.6711 0.2500 1
N N3 4 0.3333 0.6667 0.9472 1
N N4 2 0.0000 0.0000 0.0000 1
O O5 12 0.0385 0.3904 0.5424 1
O O6 12 0.0879 0.6734 0.6418 1
O O7 12 0.0908 0.2647 0.0878 1
O O8 12 0.1626 0.4971 0.1212 1
O O9 6 0.1208 0.2655 0.7500 1
O O10 6 0.1996 0.5005 0.7500 1
] | 0.087 | 1.177 | 0.0579 | 0.4981 |
MP | BaAlF5 | data_[Ba6Al6F30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2949]
_cell_length_b [7.5058]
_cell_length_c [15.1509]
_cell_angle_alpha [79.4165]
_cell_angle_beta [88.4818]
_cell_angle_gamma [88.1295]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaAlF5]
_chemical_formula_sum '[Ba6 Al6 F30]'
_cell_volume [591.4396]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.2411 0.0710 0.1971 1
Ba Ba1 1 0.2566 0.4018 0.8711 1
Ba Ba2 1 0.2896 0.2457 0.5556 1
Ba Ba3 1 0.7106 0.7543 0.4444 1
Ba Ba4 1 0.7389 0.5973 0.1285 1
Ba Ba5 1 0.7562 0.9292 0.8028 1
Al Al6 1 0.2296 0.7965 0.6418 1
Al Al7 1 0.2423 0.8457 0.9732 1
Al Al8 1 0.2535 0.5309 0.3217 1
Al Al9 1 0.7332 0.1548 0.0268 1
Al Al10 1 0.7461 0.4694 0.6784 1
Al Al11 1 0.7705 0.2037 0.3580 1
F F12 1 0.0215 0.9879 0.6533 1
F F13 1 0.0238 0.3418 0.7184 1
F F14 1 0.0326 0.6801 0.9459 1
F F15 1 0.0547 0.3339 0.3788 1
F F16 1 0.1893 0.7079 0.7592 1
F F17 1 0.2298 0.5957 0.4315 1
F F18 1 0.2383 0.7513 0.0914 1
F F19 1 0.2462 0.9882 0.8629 1
F F20 1 0.2622 0.8819 0.5238 1
F F21 1 0.3029 0.4298 0.2246 1
F F22 1 0.4491 0.6023 0.6269 1
F F23 1 0.4531 0.0236 0.0042 1
F F24 1 0.4559 0.7175 0.2780 1
F F25 1 0.4933 0.9303 0.6599 1
F F26 1 0.5069 0.0699 0.3400 1
F F27 1 0.5095 0.3197 0.0563 1
F F28 1 0.5110 0.7127 0.9494 1
F F29 1 0.5443 0.2823 0.7217 1
F F30 1 0.5511 0.3977 0.3730 1
F F31 1 0.6962 0.5706 0.7755 1
F F32 1 0.7333 0.0118 0.1370 1
F F33 1 0.7373 0.2510 0.9087 1
F F34 1 0.7379 0.1180 0.4761 1
F F35 1 0.7704 0.4044 0.5685 1
F F36 1 0.8117 0.2921 0.2403 1
F F37 1 0.9452 0.6660 0.6212 1
F F38 1 0.9528 0.9772 0.9949 1
F F39 1 0.9758 0.6583 0.2818 1
F F40 1 0.9786 0.0121 0.3466 1
F F41 1 0.9905 0.2867 0.0491 1
] | 7.127 | 0.009 | 0.7629 | 0.014 |
MP | NdGaGe2O7 | data_[Nd4Ga4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [P2_1/c]
_cell_length_a [7.3370]
_cell_length_b [6.6705]
_cell_length_c [13.0369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdGaGe2O7]
_chemical_formula_sum '[Nd4 Ga4 Ge8 O28]'
_cell_volume [565.6034]
_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
[
Nd Nd0 4 0.2389 0.6459 0.9752 1
Ga Ga1 4 0.2142 0.6013 0.2319 1
Ge Ge2 4 0.2138 0.1581 0.9559 1
Ge Ge3 4 0.2988 0.0893 0.2198 1
O O4 4 0.0088 0.1624 0.4207 1
O O5 4 0.1529 0.1872 0.6854 1
O O6 4 0.2081 0.5515 0.3720 1
O O7 4 0.2193 0.6091 0.7794 1
O O8 4 0.2514 0.0016 0.0765 1
O O9 4 0.4088 0.1741 0.4806 1
O O10 4 0.4323 0.6248 0.1939 1
] | 3.21 | 0.004 | 0.5644 | 0.0073 |
MP | B2(CN2)3 | data_[B8C12N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8713]
_cell_length_b [6.7143]
_cell_length_c [8.7165]
_cell_angle_alpha [91.0005]
_cell_angle_beta [90.2268]
_cell_angle_gamma [101.4021]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B2(CN2)3]
_chemical_formula_sum '[B8 C12 N24]'
_cell_volume [279.4176]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.1268 0.9483 0.9116 1
B B1 2 0.2141 0.8915 0.4171 1
B B2 2 0.2898 0.6066 0.8392 1
B B3 2 0.3403 0.5778 0.3296 1
C C4 2 0.0414 0.7208 0.1598 1
C C5 2 0.0566 0.7247 0.6582 1
C C6 2 0.2146 0.3846 0.0881 1
C C7 2 0.2602 0.0983 0.6732 1
C C8 2 0.3927 0.0660 0.1837 1
C C9 2 0.4439 0.2697 0.4138 1
N N10 2 0.0355 0.2186 0.6855 1
N N11 2 0.0402 0.7356 0.8437 1
N N12 2 0.1363 0.9342 0.0904 1
N N13 2 0.1550 0.9137 0.5832 1
N N14 2 0.1843 0.4074 0.9229 1
N N15 2 0.2233 0.3869 0.3984 1
N N16 2 0.2624 0.5937 0.1726 1
N N17 2 0.2904 0.6148 0.6586 1
N N18 2 0.3323 0.0805 0.3408 1
N N19 2 0.3698 0.0463 0.8227 1
N N20 2 0.4419 0.2673 0.1105 1
N N21 2 0.4859 0.7637 0.4166 1
] | 2.69 | 0.449 | 0.5226 | 0.2754 |
MP | Tl3PbCl5 | data_[Tl12Pb4Cl20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Pb 2.3300 1.8000 1.1225
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [8.6487]
_cell_length_b [8.6487]
_cell_length_c [15.0847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [Tl3PbCl5]
_chemical_formula_sum '[Tl12 Pb4 Cl20]'
_cell_volume [1128.3314]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.0076 0.1896 0.3072 1
Tl Tl1 4 0.1127 0.3219 0.8807 1
Tl Tl2 4 0.1734 0.3651 0.5725 1
Pb Pb3 4 0.3031 0.4891 0.1423 1
Cl Cl4 4 0.0244 0.3302 0.1034 1
Cl Cl5 4 0.0312 0.8209 0.2082 1
Cl Cl6 4 0.1799 0.6456 0.9788 1
Cl Cl7 4 0.2057 0.4909 0.3566 1
Cl Cl8 4 0.3560 0.5234 0.7602 1
] | 3.427 | 0.021 | 0.5801 | 0.0275 |
MP | NaSbCSO7 | data_[Na2Sb2C2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.8443]
_cell_length_b [6.8059]
_cell_length_c [9.0275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaSbCSO7]
_chemical_formula_sum '[Na2 Sb2 C2 S2 O14]'
_cell_volume [357.9705]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2435 0.9995 0.2162 1
Sb Sb1 2 0.2057 0.7573 0.6368 1
C C2 2 0.2767 0.7378 0.9191 1
S S3 2 0.2731 0.2572 0.5983 1
O O4 2 0.0673 0.7462 0.8406 1
O O5 2 0.1246 0.4204 0.6511 1
O O6 2 0.2039 0.2197 0.4362 1
O O7 2 0.2179 0.0810 0.6894 1
O O8 2 0.3050 0.7531 0.0544 1
O O9 2 0.4437 0.7162 0.8260 1
O O10 2 0.4836 0.8094 0.3841 1
] | 4.022 | 0.036 | 0.6191 | 0.042 |
MP | Tl8SnTe6Pb | data_[Tl16Sn2Te12Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9518]
_cell_length_b [8.9518]
_cell_length_c [13.4049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Tl8SnTe6Pb]
_chemical_formula_sum '[Tl16 Sn2 Te12 Pb2]'
_cell_volume [1074.1949]
_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
[
Tl Tl0 16 0.1458 0.3535 0.8415 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Te Te2 8 0.1621 0.6679 0.0000 1
Te Te3 4 0.0000 0.0000 0.2472 1
Pb Pb4 2 0.0000 0.0000 0.5000 1
] | 0.164 | 0.002 | 0.0935 | 0.0042 |
MP | Ca4As3 | data_[Ca32As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.5851]
_cell_length_b [12.1609]
_cell_length_c [10.4357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca4As3]
_chemical_formula_sum '[Ca32 As24]'
_cell_volume [1470.2290]
_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
[
Ca Ca0 8 0.0944 0.2353 0.2736 1
Ca Ca1 8 0.1763 0.9329 0.3237 1
Ca Ca2 4 0.0000 0.5000 0.1844 1
Ca Ca3 4 0.1008 0.7932 0.0000 1
Ca Ca4 4 0.1245 0.6353 0.5000 1
Ca Ca5 4 0.2258 0.0764 0.0000 1
As As6 8 0.1627 0.6763 0.2333 1
As As7 4 0.0000 0.0000 0.1226 1
As As8 4 0.0390 0.0975 0.5000 1
As As9 4 0.1352 0.3863 0.5000 1
As As10 4 0.1401 0.3573 0.0000 1
] | 0.662 | 0.0 | 0.2456 | 0.0 |
MP | TiFeO4 | data_[Ti4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5222]
_cell_length_b [7.6117]
_cell_length_c [7.7295]
_cell_angle_alpha [104.2553]
_cell_angle_beta [101.7090]
_cell_angle_gamma [110.1203]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiFeO4]
_chemical_formula_sum '[Ti4 Fe4 O16]'
_cell_volume [280.5181]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.1175 0.9399 0.6246 1
Ti Ti1 1 0.1191 0.4322 0.6267 1
Ti Ti2 1 0.6247 0.6913 0.1264 1
Ti Ti3 1 0.6354 0.1856 0.1234 1
Fe Fe4 1 0.0166 0.0022 0.9950 1
Fe Fe5 1 0.4853 0.7475 0.5052 1
Fe Fe6 1 0.5088 0.2518 0.4962 1
Fe Fe7 1 0.9910 0.4993 0.0022 1
O O8 1 0.1863 0.6979 0.6052 1
O O9 1 0.1931 0.1987 0.6019 1
O O10 1 0.3002 0.5527 0.9065 1
O O11 1 0.3089 0.6337 0.2292 1
O O12 1 0.3199 0.0532 0.8955 1
O O13 1 0.3213 0.1370 0.2245 1
O O14 1 0.4265 0.9777 0.5182 1
O O15 1 0.4332 0.4981 0.5249 1
O O16 1 0.6928 0.4495 0.1018 1
O O17 1 0.7032 0.9492 0.0998 1
O O18 1 0.7886 0.7976 0.3977 1
O O19 1 0.8151 0.3003 0.3929 1
O O20 1 0.8153 0.3858 0.7264 1
O O21 1 0.8206 0.8882 0.7312 1
O O22 1 0.9362 0.7314 0.0241 1
O O23 1 0.9403 0.2493 0.0206 1
] | 0.076 | 0.112 | 0.0522 | 0.1012 |
MP | MnMoH2SeO7 | data_[Mn4Mo4H8Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.6108]
_cell_length_b [12.9860]
_cell_length_c [7.1872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1334]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MnMoH2SeO7]
_chemical_formula_sum '[Mn4 Mo4 H8 Se4 O28]'
_cell_volume [617.0027]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1084 0.6695 0.0066 1
Mn Mn1 2 0.4795 0.8965 0.5005 1
Mo Mo2 2 0.4133 0.1586 0.2478 1
Mo Mo3 2 0.4159 0.1601 0.7473 1
H H4 2 0.0039 0.9394 0.9679 1
H H5 2 0.1058 0.4340 0.4069 1
H H6 2 0.1233 0.4316 0.6199 1
H H7 2 0.2214 0.4638 0.0893 1
Se Se8 2 0.1259 0.7109 0.5053 1
Se Se9 2 0.4116 0.8839 0.0026 1
O O10 2 0.0942 0.4969 0.0538 1
O O11 2 0.1583 0.1756 0.1780 1
O O12 2 0.1622 0.1813 0.8132 1
O O13 2 0.1714 0.8335 0.9952 1
O O14 2 0.1814 0.8392 0.5067 1
O O15 2 0.2017 0.4466 0.5082 1
O O16 2 0.2592 0.6663 0.3090 1
O O17 2 0.2612 0.6651 0.7001 1
O O18 2 0.3961 0.2193 0.4959 1
O O19 2 0.4086 0.0279 0.3143 1
O O20 2 0.4110 0.0285 0.6845 1
O O21 2 0.4610 0.3272 0.1861 1
O O22 2 0.4696 0.6409 0.0024 1
O O23 2 0.4760 0.3251 0.8032 1
] | 1.88 | 0.025 | 0.4416 | 0.0315 |
MP | KHC(NO)2 | data_[K8H8C8N16O16]
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 [I-42d]
_cell_length_a [9.4355]
_cell_length_b [9.4355]
_cell_length_c [9.5164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [KHC(NO)2]
_chemical_formula_sum '[K8 H8 C8 N16 O16]'
_cell_volume [847.2422]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0752 0.7500 0.6250 1
H H1 8 0.0757 0.2500 0.1250 1
C C2 8 0.0408 0.7500 0.1250 1
N N3 16 0.1181 0.7044 0.0148 1
O O4 16 0.0462 0.6578 0.9098 1
] | 0.851 | 0.616 | 0.2864 | 0.3385 |
MP | NaLaTi2O6 | data_[Na2La2Ti4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7823]
_cell_length_b [5.5187]
_cell_length_c [5.4945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NaLaTi2O6]
_chemical_formula_sum '[Na2 La2 Ti4 O12]'
_cell_volume [235.9772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.7230 0.4955 1
La La1 2 0.0000 0.2231 0.0057 1
Ti Ti2 4 0.2490 0.7469 0.0034 1
O O3 4 0.2165 0.4671 0.2169 1
O O4 4 0.2191 0.9714 0.2762 1
O O5 2 0.0000 0.2606 0.5645 1
O O6 2 0.0000 0.7604 0.9412 1
] | 2.08 | 0.01 | 0.4639 | 0.0152 |
MP | Li2Cr2(SO4)3 | data_[Li8Cr8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.2357]
_cell_length_b [8.6260]
_cell_length_c [8.7809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Cr2(SO4)3]
_chemical_formula_sum '[Li8 Cr8 S12 O48]'
_cell_volume [1002.5267]
_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 0.1852 0.2233 0.2774 1
Cr Cr1 8 0.1085 0.2493 0.9603 1
S S2 8 0.1450 0.0992 0.6071 1
S S3 4 0.0000 0.4551 0.2500 1
O O4 8 0.0384 0.1322 0.5832 1
O O5 8 0.0546 0.4523 0.8632 1
O O6 8 0.0766 0.3524 0.1743 1
O O7 8 0.1617 0.0737 0.1128 1
O O8 8 0.1811 0.1650 0.7568 1
O O9 8 0.2091 0.1640 0.4841 1
] | 2.438 | 0.046 | 0.4998 | 0.0509 |
MP | CrCoH18(CN2)6 | data_[Cr3Co3H54C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.1287]
_cell_length_b [11.1287]
_cell_length_c [11.1098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CrCoH18(CN2)6]
_chemical_formula_sum '[Cr3 Co3 H54 C18 N36]'
_cell_volume [1191.5992]
_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
[
Cr Cr0 3 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.0000 0.5000 1
H H2 18 0.0034 0.8707 0.3100 1
H H3 18 0.0143 0.7875 0.4286 1
H H4 18 0.0941 0.8634 0.6114 1
C C5 18 0.0218 0.1594 0.1067 1
N N6 18 0.0329 0.1588 0.6039 1
N N7 18 0.0382 0.2512 0.1699 1
] | 1.836 | 0.125 | 0.4364 | 0.11 |
MP | CaZrSi2O7 | data_[Ca2Zr2Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.9136]
_cell_length_b [8.7977]
_cell_length_c [4.7468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaZrSi2O7]
_chemical_formula_sum '[Ca2 Zr2 Si4 O14]'
_cell_volume [282.6774]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0000 0.2954 0.5000 1
Zr Zr1 2 0.0000 0.6845 0.5000 1
Si Si2 4 0.2124 0.0073 0.9167 1
O O3 4 0.1241 0.5008 0.7825 1
O O4 4 0.1901 0.8464 0.7364 1
O O5 4 0.2378 0.6459 0.2907 1
O O6 2 0.0000 0.0585 0.0000 1
] | 4.553 | 0.003 | 0.6498 | 0.0058 |
MP | Na2MoO6 | data_[Na16Mo8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.4522]
_cell_length_b [10.4493]
_cell_length_c [13.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Na2MoO6]
_chemical_formula_sum '[Na16 Mo8 O48]'
_cell_volume [1162.2682]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1631 0.0012 0.4191 1
Na Na1 8 0.2442 0.5546 0.6668 1
Mo Mo2 8 0.0163 0.2013 0.0301 1
O O3 8 0.0406 0.6841 0.6007 1
O O4 8 0.0458 0.5794 0.2426 1
O O5 8 0.0639 0.1329 0.5539 1
O O6 8 0.1453 0.6518 0.3845 1
O O7 8 0.1839 0.1029 0.0503 1
O O8 8 0.2075 0.1704 0.8229 1
] | 0.493 | 0.459 | 0.2031 | 0.2795 |
MP | Cs2MnF5 | data_[Cs2Mn1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.5126]
_cell_length_b [6.5126]
_cell_length_c [4.3065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs2MnF5]
_chemical_formula_sum '[Cs2 Mn1 F5]'
_cell_volume [182.6534]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.5000 1
Mn Mn1 1 0.0000 0.0000 0.0000 1
F F2 4 0.2068 0.2068 0.0000 1
F F3 1 0.0000 0.0000 0.5000 1
] | 1.316 | 0.0 | 0.3671 | 0.0 |
MP | C15BrCl6 | data_[C60Br4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [12.2182]
_cell_length_b [12.5034]
_cell_length_c [12.6110]
_cell_angle_alpha [60.4276]
_cell_angle_beta [62.9105]
_cell_angle_gamma [84.3885]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [C15BrCl6]
_chemical_formula_sum '[C60 Br4 Cl24]'
_cell_volume [1471.5906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.1758 0.3758 0.3019 1
C C1 2 0.1797 0.3893 0.0839 1
C C2 2 0.1812 0.5939 0.0973 1
C C3 2 0.2025 0.3251 0.2085 1
C C4 2 0.2042 0.5171 0.2192 1
C C5 2 0.2069 0.5280 0.0167 1
C C6 2 0.2692 0.3462 0.3572 1
C C7 2 0.2728 0.2356 0.2071 1
C C8 2 0.2757 0.3441 0.9923 1
C C9 2 0.2762 0.5623 0.2476 1
C C10 2 0.2792 0.7107 0.9899 1
C C11 2 0.2820 0.6036 0.8804 1
C C12 2 0.3081 0.4596 0.3549 1
C C13 2 0.3103 0.2251 0.0806 1
C C14 2 0.3192 0.7333 0.8464 1
C C15 2 0.3333 0.1770 0.2984 1
C C16 2 0.3395 0.2572 0.3558 1
C C17 2 0.3411 0.6946 0.1613 1
C C18 2 0.3457 0.5578 0.7809 1
C C19 2 0.3496 0.4191 0.8567 1
C C20 2 0.3502 0.7562 0.0185 1
C C21 2 0.4454 0.4792 0.3064 1
C C22 2 0.4475 0.2247 0.0115 1
C C23 2 0.4574 0.7735 0.7577 1
C C24 2 0.4655 0.2610 0.3517 1
C C25 2 0.4709 0.1814 0.2132 1
C C26 2 0.4762 0.3927 0.7781 1
C C27 2 0.4778 0.6991 0.1249 1
C C28 2 0.4785 0.8344 0.9101 1
C C29 2 0.4838 0.6101 0.6957 1
Br Br30 2 0.0723 0.1101 0.7367 1
Br Br31 2 0.1614 0.1090 0.8642 1
Cl Cl32 2 0.0139 0.3197 0.4398 1
Cl Cl33 2 0.0210 0.3377 0.1329 1
Cl Cl34 2 0.0234 0.6306 0.1527 1
Cl Cl35 2 0.2208 0.4512 0.5214 1
Cl Cl36 2 0.2221 0.0864 0.1229 1
Cl Cl37 2 0.2377 0.8471 0.7624 1
Cl Cl38 2 0.2535 0.0173 0.4332 1
Cl Cl39 2 0.2636 0.7794 0.2520 1
Cl Cl40 2 0.2725 0.5981 0.6710 1
Cl Cl41 2 0.4603 0.1512 0.5180 1
Cl Cl42 2 0.4745 0.3363 0.6699 1
Cl Cl43 2 0.4789 1.0000 0.8543 1
] | 1.296 | 0.238 | 0.3641 | 0.177 |
MP | Cs2GeSe3 | data_[Cs8Ge4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7378]
_cell_length_b [7.5878]
_cell_length_c [10.6734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3617]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2GeSe3]
_chemical_formula_sum '[Cs8 Ge4 Se12]'
_cell_volume [973.3817]
_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 0.0844 0.5000 0.8646 1
Cs Cs1 4 0.1956 0.0000 0.3196 1
Ge Ge2 4 0.1162 0.0000 0.6815 1
Se Se3 4 0.0000 0.2384 0.5000 1
Se Se4 4 0.1094 0.0000 0.8946 1
Se Se5 4 0.2084 0.5000 0.2735 1
] | 1.655 | 0.0 | 0.4142 | 0.0 |
MP | H2C | data_[H8C4]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1788]
_cell_length_b [2.5631]
_cell_length_c [4.9378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H2C]
_chemical_formula_sum '[H8 C4]'
_cell_volume [90.8547]
_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 0.0146 0.2500 0.7179 1
H H1 4 0.1930 0.2500 0.9629 1
C C2 4 0.0402 0.2500 0.9384 1
] | 6.479 | 0.045 | 0.7386 | 0.0501 |
MP | Ru(CO)4 | data_[Ru4C16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.1892]
_cell_length_b [14.4315]
_cell_length_c [5.9245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ru(CO)4]
_chemical_formula_sum '[Ru4 C16 O16]'
_cell_volume [614.6711]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ru Ru0 4 0.0000 0.0000 0.0000 1
C C1 8 0.1123 0.1232 0.5000 1
C C2 8 0.2463 0.0562 0.0000 1
O O3 8 0.1072 0.4102 0.5000 1
O O4 8 0.1794 0.8038 0.0000 1
] | 2.07 | 0.22 | 0.4628 | 0.1673 |
MP | Cd3(AsO4)2 | data_[Cd12As8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4845]
_cell_length_b [12.3413]
_cell_length_c [6.7309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1547]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd3(AsO4)2]
_chemical_formula_sum '[Cd12 As8 O32]'
_cell_volume [779.8999]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.0558 0.1163 0.1540 1
Cd Cd1 4 0.2792 0.0753 0.6668 1
Cd Cd2 4 0.3582 0.6927 0.6276 1
As As3 4 0.0831 0.6368 0.8903 1
As As4 4 0.3946 0.0863 0.1885 1
O O5 4 0.0747 0.2053 0.6026 1
O O6 4 0.0787 0.5662 0.6675 1
O O7 4 0.1176 0.5642 0.1104 1
O O8 4 0.2166 0.7308 0.8744 1
O O9 4 0.2650 0.0790 0.9827 1
O O10 4 0.2926 0.1304 0.3652 1
O O11 4 0.4714 0.5396 0.7475 1
O O12 4 0.4753 0.6798 0.3406 1
] | 1.635 | 0.0 | 0.4116 | 0.0 |
MP | BaTlCu3Se4 | data_[Ba1Tl1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.4301]
_cell_length_b [6.4301]
_cell_length_c [6.4301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [BaTlCu3Se4]
_chemical_formula_sum '[Ba1 Tl1 Cu3 Se4]'
_cell_volume [265.8586]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
Cu Cu2 3 0.0000 0.0000 0.5000 1
Se Se3 4 0.2310 0.2310 0.2310 1
] | 1.008 | 0.39 | 0.3163 | 0.2504 |
MP | CrCuO2 | data_[Cr3Cu3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0581]
_cell_length_b [3.0581]
_cell_length_c [17.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CrCuO2]
_chemical_formula_sum '[Cr3 Cu3 O6]'
_cell_volume [138.7925]
_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
[
Cr Cr0 3 -0.0000 -0.0000 0.5000 1
Cu Cu1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.8919 1
] | 1.539 | 0.0 | 0.399 | 0.0 |
MP | AlAgO3 | data_[Al4Ag4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7401]
_cell_length_b [10.0138]
_cell_length_c [4.3131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlAgO3]
_chemical_formula_sum '[Al4 Ag4 O12]'
_cell_volume [247.9196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1765 0.2500 0.4722 1
Ag Ag1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2128 0.0963 0.6869 1
O O3 4 0.0608 0.7500 0.7723 1
] | 0.062 | 0.14 | 0.0446 | 0.1198 |
MP | Ba4Ga2O7 | data_[Ba24Ga12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.0190]
_cell_length_b [10.8348]
_cell_length_c [7.4504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba4Ga2O7]
_chemical_formula_sum '[Ba24 Ga12 O42]'
_cell_volume [1439.7719]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0820 0.6041 0.8420 1
Ba Ba1 4 0.0927 0.2322 0.9570 1
Ba Ba2 4 0.2493 0.0510 0.7031 1
Ba Ba3 4 0.2569 0.7138 0.5398 1
Ba Ba4 4 0.4106 0.2095 0.0024 1
Ba Ba5 4 0.4117 0.5730 0.8432 1
Ga Ga6 4 0.0912 0.5735 0.3148 1
Ga Ga7 4 0.2319 0.0599 0.1966 1
Ga Ga8 4 0.4343 0.5695 0.2954 1
O O9 4 0.0096 0.6714 0.3399 1
O O10 4 0.0736 0.0618 0.6570 1
O O11 4 0.1429 0.5076 0.5410 1
O O12 4 0.1617 0.6721 0.2197 1
O O13 4 0.2071 0.2164 0.2618 1
O O14 4 0.2462 0.5600 0.8799 1
O O15 4 0.3127 0.0394 0.0698 1
O O16 4 0.3613 0.6862 0.3139 1
O O17 4 0.3965 0.0734 0.6700 1
O O18 4 0.4915 0.1417 0.3261 1
O O19 2 0.5000 0.0000 0.0000 1
] | 3.446 | 0.0 | 0.5814 | 0.0 |
MP | Li4Co3NiO8 | data_[Li16Co12Ni4O32]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1363]
_cell_length_b [5.8852]
_cell_length_c [10.0416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7123]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4Co3NiO8]
_chemical_formula_sum '[Li16 Co12 Ni4 O32]'
_cell_volume [567.3608]
_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 0.2475 0.5025 0.2481 1
Li Li1 4 0.2478 0.2449 0.4915 1
Li Li2 4 0.2479 0.2567 0.9912 1
Li Li3 4 0.2485 0.0016 0.2508 1
Co Co4 4 0.0015 0.2532 0.7492 1
Co Co5 4 0.0023 0.7505 0.7506 1
Co Co6 2 0.0000 0.0013 0.0000 1
Co Co7 2 0.0000 0.4946 0.5000 1
Ni Ni8 2 0.0000 0.5003 0.0000 1
Ni Ni9 2 0.0000 0.9996 0.5000 1
O O10 4 0.1092 0.2397 0.1283 1
O O11 4 0.1102 0.4891 0.3740 1
O O12 4 0.1102 0.0187 0.3625 1
O O13 4 0.1109 0.2589 0.6267 1
O O14 4 0.1125 0.4807 0.8625 1
O O15 4 0.1150 0.7518 0.1285 1
O O16 4 0.1152 0.7447 0.6254 1
O O17 4 0.1166 0.0110 0.8677 1
] | 0.744 | 0.073 | 0.264 | 0.0729 |
MP | Rb2SnSe3 | data_[Rb4Sn2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3211]
_cell_length_b [8.0923]
_cell_length_c [9.1867]
_cell_angle_alpha [74.8459]
_cell_angle_beta [71.7035]
_cell_angle_gamma [66.1910]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb2SnSe3]
_chemical_formula_sum '[Rb4 Sn2 Se6]'
_cell_volume [467.0515]
_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 0.0970 0.2019 0.1182 1
Rb Rb1 2 0.3467 0.5379 0.3142 1
Sn Sn2 2 0.3613 0.0615 0.6873 1
Se Se3 2 0.1627 0.3897 0.7190 1
Se Se4 2 0.2661 0.9613 0.4761 1
Se Se5 2 0.3733 0.8168 0.9203 1
] | 1.665 | 0.0 | 0.4155 | 0.0 |
MP | Li2Cr(BO2)5 | data_[Li8Cr4B20O40]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1483]
_cell_length_b [15.6163]
_cell_length_c [7.1332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Cr(BO2)5]
_chemical_formula_sum '[Li8 Cr4 B20 O40]'
_cell_volume [796.2795]
_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 0.0985 0.6669 0.5021 1
Li Li1 4 0.3051 0.0766 0.4107 1
Cr Cr2 4 0.1555 0.6245 0.9700 1
B B3 4 0.2068 0.5240 0.5929 1
B B4 4 0.2157 0.2259 0.4767 1
B B5 4 0.2494 0.0050 0.7621 1
B B6 4 0.3207 0.1208 0.9940 1
B B7 4 0.4530 0.7416 0.4996 1
O O8 4 0.0879 0.1619 0.4576 1
O O9 4 0.1563 0.5857 0.7179 1
O O10 4 0.1714 0.1898 0.0047 1
O O11 4 0.1740 0.5474 0.4036 1
O O12 4 0.2538 0.5217 0.0777 1
O O13 4 0.2679 0.7341 0.9959 1
O O14 4 0.2804 0.0540 0.1392 1
O O15 4 0.3188 0.0831 0.8057 1
O O16 4 0.4042 0.1988 0.4631 1
O O17 4 0.4963 0.6583 0.4685 1
] | 2.256 | 0.079 | 0.4821 | 0.0775 |
MP | P3H4N5Cl4 | data_[P24H32N40Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4564]
_cell_length_b [23.6259]
_cell_length_c [11.6613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [P3H4N5Cl4]
_chemical_formula_sum '[P24 H32 N40 Cl32]'
_cell_volume [2256.5178]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1506 0.5529 0.3262 1
P P1 4 0.1921 0.1915 0.6857 1
P P2 4 0.2285 0.5817 0.1113 1
P P3 4 0.3074 0.1371 0.5095 1
P P4 4 0.4539 0.5265 0.2988 1
P P5 4 0.4969 0.2188 0.6593 1
H H6 4 0.0494 0.5773 0.9303 1
H H7 4 0.1223 0.1417 0.3273 1
H H8 4 0.1593 0.5147 0.9603 1
H H9 4 0.2573 0.6769 0.1519 1
H H10 4 0.2799 0.1914 0.3383 1
H H11 4 0.3221 0.6597 0.0275 1
H H12 4 0.3728 0.0450 0.5679 1
H H13 4 0.4022 0.0599 0.4328 1
N N14 4 0.1076 0.5826 0.2010 1
N N15 4 0.1518 0.5569 0.9773 1
N N16 4 0.1871 0.1398 0.5991 1
N N17 4 0.2280 0.1594 0.3749 1
N N18 4 0.2534 0.6489 0.0851 1
N N19 4 0.3304 0.5297 0.3822 1
N N20 4 0.3352 0.0688 0.4929 1
N N21 4 0.3505 0.2314 0.7203 1
N N22 4 0.3928 0.5433 0.1629 1
N N23 4 0.4759 0.1735 0.5573 1
Cl Cl24 4 0.0005 0.7444 0.8735 1
Cl Cl25 4 0.0087 0.5109 0.6704 1
Cl Cl26 4 0.0953 0.6071 0.4459 1
Cl Cl27 4 0.1474 0.1618 0.8368 1
Cl Cl28 4 0.3015 0.7007 0.7085 1
Cl Cl29 4 0.3447 0.0713 0.1210 1
Cl Cl30 4 0.4339 0.7060 0.3970 1
Cl Cl31 4 0.4543 0.5530 0.6932 1
] | 3.675 | 0.037 | 0.597 | 0.0429 |
MP | USCl9 | data_[U4S4Cl36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.0788]
_cell_length_b [11.1606]
_cell_length_c [11.7011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [USCl9]
_chemical_formula_sum '[U4 S4 Cl36]'
_cell_volume [1446.7951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1744 0.7764 0.2678 1
S S1 4 0.2105 0.6744 0.8409 1
Cl Cl2 4 0.0189 0.2341 0.3438 1
Cl Cl3 4 0.0538 0.8866 0.4164 1
Cl Cl4 4 0.0612 0.5799 0.8769 1
Cl Cl5 4 0.1345 0.1805 0.8782 1
Cl Cl6 4 0.1484 0.5810 0.3794 1
Cl Cl7 4 0.1586 0.8427 0.8733 1
Cl Cl8 4 0.2065 0.9663 0.1555 1
Cl Cl9 4 0.2068 0.3379 0.6153 1
Cl Cl10 4 0.2171 0.6691 0.6698 1
] | 0.496 | 0.014 | 0.204 | 0.0199 |
MP | YAg(IO3)4 | data_[Y8Ag8I32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ag 1.9300 1.6000 1.0867
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [31.8067]
_cell_length_b [5.6448]
_cell_length_c [12.6853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9723]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [YAg(IO3)4]
_chemical_formula_sum '[Y8 Ag8 I32 O96]'
_cell_volume [2277.1979]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2776 0.3083 0.3261 1
Y Y1 4 0.4831 0.2877 0.8316 1
Ag Ag2 4 0.3666 0.2097 0.7109 1
Ag Ag3 4 0.4397 0.2666 0.1238 1
I I4 4 0.0028 0.3021 0.0371 1
I I5 4 0.0592 0.2591 0.7398 1
I I6 4 0.0983 0.1852 0.4686 1
I I7 4 0.1616 0.3239 0.1940 1
I I8 4 0.2005 0.2359 0.9242 1
I I9 4 0.2587 0.2023 0.6198 1
I I10 4 0.3379 0.2985 0.0295 1
I I11 4 0.3981 0.2441 0.3722 1
O O12 4 0.0133 0.0640 0.7127 1
O O13 4 0.0335 0.4655 0.8313 1
O O14 4 0.0493 0.0637 0.4070 1
O O15 4 0.0555 0.4402 0.6188 1
O O16 4 0.0994 0.0016 0.5876 1
O O17 4 0.1265 0.4949 0.2786 1
O O18 4 0.1350 0.0212 0.3858 1
O O19 4 0.1588 0.4979 0.5736 1
O O20 4 0.2050 0.0674 0.0487 1
O O21 4 0.2117 0.4429 0.2495 1
O O22 4 0.2275 0.0297 0.8358 1
O O23 4 0.2446 0.4443 0.9504 1
O O24 4 0.2820 0.0607 0.1807 1
O O25 4 0.2893 0.1692 0.4985 1
O O26 4 0.2938 0.4200 0.6881 1
O O27 4 0.3323 0.4021 0.8918 1
O O28 4 0.3489 0.1753 0.2962 1
O O29 4 0.3753 0.0527 0.0181 1
O O30 4 0.3781 0.4885 0.5750 1
O O31 4 0.4203 0.4825 0.2870 1
O O32 4 0.4269 0.0000 0.3090 1
O O33 4 0.4680 0.4043 0.4610 1
O O34 4 0.4717 0.1769 0.6564 1
O O35 4 0.4802 0.0841 0.9895 1
] | 2.393 | 0.0 | 0.4955 | 0.0 |
MP | MnP2H6O5 | data_[Mn4P8H24O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
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 [7.9861]
_cell_length_b [7.5210]
_cell_length_c [10.9392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8964]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnP2H6O5]
_chemical_formula_sum '[Mn4 P8 H24 O20]'
_cell_volume [640.4761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.1921 0.5469 0.6026 1
P P1 4 0.0336 0.6781 0.8494 1
P P2 4 0.4690 0.6106 0.1884 1
H H3 4 0.1120 0.0716 0.6488 1
H H4 4 0.1720 0.5735 0.9144 1
H H5 4 0.2011 0.1780 0.9058 1
H H6 4 0.3829 0.6102 0.2889 1
H H7 4 0.4023 0.1554 0.9543 1
H H8 4 0.4096 0.0479 0.6224 1
O O9 4 0.0232 0.6545 0.4275 1
O O10 4 0.0482 0.7053 0.7135 1
O O11 4 0.2909 0.1353 0.9762 1
O O12 4 0.3372 0.0997 0.2614 1
O O13 4 0.4058 0.7297 0.6033 1
] | 4.178 | 0.067 | 0.6285 | 0.0682 |
MP | LiBH4 | data_[Li4B4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [6.3952]
_cell_length_b [5.6317]
_cell_length_c [5.5790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [LiBH4]
_chemical_formula_sum '[Li4 B4 H16]'
_cell_volume [200.9306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0055 1
B B1 4 0.2500 0.2333 0.7480 1
H H2 8 0.0948 0.3179 0.8453 1
H H3 4 0.2500 0.0172 0.7561 1
H H4 4 0.2500 0.2773 0.5337 1
] | 5.422 | 0.021 | 0.6935 | 0.0275 |
MP | Ba5V3ClO12 | data_[Ba10V6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.7437]
_cell_length_b [10.7437]
_cell_length_c [7.8833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba5V3ClO12]
_chemical_formula_sum '[Ba10 V6 Cl2 O24]'
_cell_volume [788.0330]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0089 0.7535 0.2500 1
Ba Ba1 4 0.3333 0.6667 0.9997 1
V V2 6 0.0322 0.6278 0.7500 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0925 0.7404 0.5739 1
O O5 6 0.1233 0.5302 0.7500 1
O O6 6 0.1547 0.4833 0.2500 1
] | 4.071 | 0.0 | 0.6221 | 0.0 |
MP | LiMg7N5 | data_[Li6Mg42N30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6907]
_cell_length_b [8.7099]
_cell_length_c [14.2189]
_cell_angle_alpha [90.0849]
_cell_angle_beta [90.1232]
_cell_angle_gamma [109.7478]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMg7N5]
_chemical_formula_sum '[Li6 Mg42 N30]'
_cell_volume [1012.9949]
_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 1 0.0262 0.7137 0.2579 1
Li Li1 1 0.1376 0.0866 0.6360 1
Li Li2 1 0.3366 0.8890 0.6227 1
Li Li3 1 0.4848 0.2597 0.2510 1
Li Li4 1 0.5986 0.6003 0.3811 1
Li Li5 1 0.8454 0.3909 0.1189 1
Mg Mg6 1 0.0067 0.7767 0.7649 1
Mg Mg7 1 0.0196 0.2843 0.7431 1
Mg Mg8 1 0.0335 0.7559 0.4852 1
Mg Mg9 1 0.0361 0.2717 0.0050 1
Mg Mg10 1 0.1115 0.6029 0.6381 1
Mg Mg11 1 0.1271 0.0951 0.8650 1
Mg Mg12 1 0.1433 0.6122 0.1170 1
Mg Mg13 1 0.1551 0.6108 0.8795 1
Mg Mg14 1 0.1632 0.1598 0.3822 1
Mg Mg15 1 0.2313 0.0012 0.2297 1
Mg Mg16 1 0.2512 0.9873 0.0198 1
Mg Mg17 1 0.2553 0.5158 0.4795 1
Mg Mg18 1 0.2688 0.4928 0.2709 1
Mg Mg19 1 0.3389 0.8833 0.3881 1
Mg Mg20 1 0.3408 0.3412 0.1163 1
Mg Mg21 1 0.3611 0.4048 0.8693 1
Mg Mg22 1 0.3619 0.4022 0.6372 1
Mg Mg23 1 0.3992 0.9078 0.8634 1
Mg Mg24 1 0.4346 0.2036 0.5159 1
Mg Mg25 1 0.4703 0.7501 0.0170 1
Mg Mg26 1 0.4771 0.2082 0.7547 1
Mg Mg27 1 0.4792 0.7866 0.2413 1
Mg Mg28 1 0.4925 0.7326 0.7285 1
Mg Mg29 1 0.5261 0.2551 0.9824 1
Mg Mg30 1 0.5343 0.7719 0.5068 1
Mg Mg31 1 0.6100 0.1076 0.1378 1
Mg Mg32 1 0.6313 0.5785 0.1102 1
Mg Mg33 1 0.6507 0.0869 0.3752 1
Mg Mg34 1 0.6507 0.1141 0.6166 1
Mg Mg35 1 0.6543 0.6530 0.8832 1
Mg Mg36 1 0.7356 0.4989 0.7329 1
Mg Mg37 1 0.7465 0.0174 0.9787 1
Mg Mg38 1 0.7625 0.0022 0.7714 1
Mg Mg39 1 0.7631 0.5050 0.5367 1
Mg Mg40 1 0.8465 0.3774 0.8848 1
Mg Mg41 1 0.8538 0.8605 0.6161 1
Mg Mg42 1 0.8776 0.9117 0.3844 1
Mg Mg43 1 0.9002 0.9199 0.1190 1
Mg Mg44 1 0.9374 0.4158 0.3655 1
Mg Mg45 1 0.9652 0.7256 0.9926 1
Mg Mg46 1 0.9792 0.2410 0.5230 1
Mg Mg47 1 0.9915 0.2299 0.2273 1
N N48 1 0.0063 0.5018 0.9972 1
N N49 1 0.0274 0.4853 0.2373 1
N N50 1 0.0851 0.8343 0.6236 1
N N51 1 0.0976 0.8425 0.1247 1
N N52 1 0.1082 0.8983 0.3621 1
N N53 1 0.1409 0.8606 0.8898 1
N N54 1 0.2359 0.2729 0.5099 1
N N55 1 0.2430 0.2464 0.2480 1
N N56 1 0.2520 0.2543 0.7529 1
N N57 1 0.2637 0.2343 0.9856 1
N N58 1 0.3608 0.6358 0.6066 1
N N59 1 0.3965 0.6087 0.1401 1
N N60 1 0.4034 0.6645 0.3720 1
N N61 1 0.4085 0.6594 0.8754 1
N N62 1 0.4834 0.0178 0.2655 1
N N63 1 0.4998 0.0012 0.0017 1
N N64 1 0.5079 0.0079 0.4940 1
N N65 1 0.5179 0.9880 0.7370 1
N N66 1 0.5888 0.3401 0.1236 1
N N67 1 0.5920 0.3436 0.6217 1
N N68 1 0.6112 0.3926 0.8601 1
N N69 1 0.7387 0.7664 0.0169 1
N N70 1 0.7484 0.7499 0.7489 1
N N71 1 0.7617 0.7298 0.4801 1
N N72 1 0.8586 0.1331 0.1092 1
N N73 1 0.8830 0.1083 0.6407 1
N N74 1 0.9003 0.1576 0.3740 1
N N75 1 0.9051 0.1551 0.8759 1
N N76 1 0.9854 0.5132 0.7640 1
N N77 1 0.9964 0.4970 0.4997 1
] | 0.077 | 0.075 | 0.0527 | 0.0745 |
MP | Li7Fe4(PO4)6 | data_[Li7Fe4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4859]
_cell_length_b [8.4925]
_cell_length_c [9.0054]
_cell_angle_alpha [62.0980]
_cell_angle_beta [62.3652]
_cell_angle_gamma [60.0892]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Fe4(PO4)6]
_chemical_formula_sum '[Li7 Fe4 P6 O24]'
_cell_volume [474.1049]
_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 0.0798 0.8458 0.3580 1
Li Li1 1 0.2608 0.2774 0.8661 1
Li Li2 1 0.3376 0.2381 0.3501 1
Li Li3 1 0.5978 0.7916 0.8566 1
Li Li4 1 0.7670 0.6439 0.1615 1
Li Li5 1 0.7946 0.6464 0.5566 1
Li Li6 1 0.9026 0.1642 0.6479 1
Fe Fe7 1 0.1473 0.6453 0.0637 1
Fe Fe8 1 0.3556 0.8500 0.4550 1
Fe Fe9 1 0.6374 0.1579 0.5478 1
Fe Fe10 1 0.8473 0.3552 0.9404 1
P P11 1 0.0468 0.2467 0.2545 1
P P12 1 0.2317 0.0473 0.7514 1
P P13 1 0.4578 0.5549 0.2441 1
P P14 1 0.5314 0.4684 0.7555 1
P P15 1 0.7484 0.9600 0.2544 1
P P16 1 0.9589 0.7481 0.7516 1
O O17 1 0.0140 0.3008 0.0785 1
O O18 1 0.1034 0.2467 0.7786 1
O O19 1 0.1356 0.3805 0.2345 1
O O20 1 0.1424 0.7434 0.5925 1
O O21 1 0.1623 0.8927 0.9059 1
O O22 1 0.1898 0.0368 0.2899 1
O O23 1 0.2134 0.0600 0.5804 1
O O24 1 0.2569 0.6617 0.2180 1
O O25 1 0.3960 0.4975 0.9345 1
O O26 1 0.4350 0.0151 0.7334 1
O O27 1 0.4746 0.3519 0.3693 1
O O28 1 0.4883 0.3406 0.7143 1
O O29 1 0.4933 0.6731 0.3076 1
O O30 1 0.5227 0.6669 0.6092 1
O O31 1 0.5356 0.9944 0.3032 1
O O32 1 0.6196 0.5525 0.0622 1
O O33 1 0.7435 0.3782 0.7579 1
O O34 1 0.7925 0.1250 0.0919 1
O O35 1 0.7954 0.9397 0.4121 1
O O36 1 0.8066 0.9518 0.7364 1
O O37 1 0.8600 0.2692 0.4086 1
O O38 1 0.8692 0.6241 0.7521 1
O O39 1 0.8713 0.7603 0.2231 1
O O40 1 0.9978 0.6622 0.9300 1
] | 1.657 | 0.027 | 0.4144 | 0.0335 |
MP | Y2(CN2)3 | data_[Y12C18N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.5163]
_cell_length_b [6.5163]
_cell_length_c [29.8733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Y2(CN2)3]
_chemical_formula_sum '[Y12 C18 N36]'
_cell_volume [1098.5380]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 12 0.0000 0.0000 0.1635 1
C C1 18 0.0000 0.2927 0.2500 1
N N2 36 0.0061 0.4145 0.9554 1
] | 3.918 | 0.0 | 0.6127 | 0.0 |
MP | Li2FeP2O7 | data_[Li4Fe2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [7.8463]
_cell_length_b [7.8463]
_cell_length_c [5.0626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Li2FeP2O7]
_chemical_formula_sum '[Li4 Fe2 P4 O14]'
_cell_volume [311.6776]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2269 0.7269 0.0303 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
P P2 4 0.1402 0.3598 0.4081 1
O O3 8 0.0816 0.1948 0.2665 1
O O4 4 0.1527 0.3473 0.7039 1
O O5 2 0.0000 0.5000 0.3174 1
] | 3.891 | 0.076 | 0.611 | 0.0752 |
MP | CuAs2Pb8Cl5O9 | data_[Cu4As8Pb32Cl20O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
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 [13.6352]
_cell_length_b [20.2952]
_cell_length_c [7.7086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1922]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuAs2Pb8Cl5O9]
_chemical_formula_sum '[Cu4 As8 Pb32 Cl20 O36]'
_cell_volume [2048.5739]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.4238 0.5000 1
As As1 8 0.1724 0.3851 0.5850 1
Pb Pb2 8 0.1441 0.1984 0.5773 1
Pb Pb3 8 0.1499 0.4034 0.0785 1
Pb Pb4 8 0.1500 0.2057 0.0723 1
Pb Pb5 4 0.1440 0.0000 0.5763 1
Pb Pb6 4 0.1448 0.0000 0.0704 1
Cl Cl7 8 0.0027 0.0989 0.7528 1
Cl Cl8 8 0.0066 0.2906 0.7650 1
Cl Cl9 4 0.0023 0.5000 0.2608 1
O O10 8 0.2278 0.3034 0.6079 1
O O11 8 0.2405 0.4127 0.4281 1
O O12 8 0.2407 0.4127 0.8064 1
O O13 8 0.2478 0.3079 0.1282 1
O O14 4 0.2408 0.0000 0.8704 1
] | 1.939 | 0.0 | 0.4483 | 0.0 |
MP | Te2AsCNF6 | data_[Te8As4C4N4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9575]
_cell_length_b [10.6026]
_cell_length_c [13.5147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3478]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2AsCNF6]
_chemical_formula_sum '[Te8 As4 C4 N4 F24]'
_cell_volume [900.9703]
_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
[
Te Te0 4 0.2647 0.5935 0.8969 1
Te Te1 4 0.3474 0.1542 0.4458 1
As As2 4 0.3194 0.5550 0.2880 1
C C3 4 0.0032 0.0642 0.0070 1
N N4 4 0.0087 0.1735 0.0189 1
F F5 4 0.0758 0.6442 0.2437 1
F F6 4 0.1917 0.0683 0.8269 1
F F7 4 0.2250 0.0103 0.6547 1
F F8 4 0.4019 0.6243 0.4209 1
F F9 4 0.4383 0.6815 0.2502 1
F F10 4 0.4452 0.5340 0.6669 1
] | 1.593 | 0.117 | 0.4061 | 0.1046 |
MP | B5H9N | data_[B40H72N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.2169]
_cell_length_b [7.5009]
_cell_length_c [7.2913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [B5H9N]
_chemical_formula_sum '[B40 H72 N8]'
_cell_volume [996.3070]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.0657 0.0550 0.2609 1
B B1 8 0.1453 0.0551 0.4203 1
B B2 8 0.1537 0.1285 0.1899 1
B B3 4 0.0040 0.2500 0.2883 1
B B4 4 0.0744 0.2500 0.1308 1
B B5 4 0.1497 0.2500 0.5768 1
B B6 4 0.1947 0.2500 0.3687 1
H H7 8 0.0425 0.5839 0.2035 1
H H8 8 0.0729 0.0449 0.4422 1
H H9 8 0.0780 0.6407 0.9040 1
H H10 8 0.1726 0.5842 0.4650 1
H H11 8 0.1893 0.0492 0.0773 1
H H12 8 0.2444 0.1406 0.7287 1
H H13 4 0.0069 0.7500 0.5495 1
H H14 4 0.0507 0.2500 0.9772 1
H H15 4 0.0890 0.2500 0.6408 1
H H16 4 0.1165 0.7500 0.7311 1
H H17 4 0.1877 0.2500 0.8647 1
H H18 4 0.2399 0.7500 0.8919 1
N N19 4 0.0727 0.7500 0.8198 1
N N20 4 0.2102 0.2500 0.7353 1
] | 3.9 | 0.064 | 0.6115 | 0.0659 |
MP | K2SnHgTe4 | data_[K4Sn2Hg2Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [8.7871]
_cell_length_b [8.7871]
_cell_length_c [7.4717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [K2SnHgTe4]
_chemical_formula_sum '[K4 Sn2 Hg2 Te8]'
_cell_volume [576.9059]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.5000 0.0000 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
Hg Hg2 2 0.0000 0.0000 0.5000 1
Te Te3 8 0.1754 0.1754 0.2378 1
] | 0.623 | 0.0 | 0.2363 | 0.0 |
MP | Gd3MnAlS7 | data_[Gd6Mn2Al2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.8419]
_cell_length_b [9.8419]
_cell_length_c [6.1031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Gd3MnAlS7]
_chemical_formula_sum '[Gd6 Mn2 Al2 S14]'
_cell_volume [511.9618]
_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
[
Gd Gd0 6 0.1426 0.3775 0.7377 1
Mn Mn1 2 0.0000 0.0000 0.0336 1
Al Al2 2 0.3333 0.6667 0.1614 1
S S3 6 0.0957 0.2418 0.3052 1
S S4 6 0.0967 0.5791 0.0043 1
S S5 2 0.3333 0.6667 0.5283 1
] | 0.279 | 0.086 | 0.1375 | 0.0827 |
MP | GaFeO3 | data_[Ga8Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.1670]
_cell_length_b [8.8634]
_cell_length_c [9.5359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [GaFeO3]
_chemical_formula_sum '[Ga8 Fe8 O24]'
_cell_volume [436.7206]
_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
[
Ga Ga0 4 0.1748 0.1528 0.0007 1
Ga Ga1 4 0.1855 0.8391 0.8069 1
Fe Fe2 4 0.1750 0.4685 0.7986 1
Fe Fe3 4 0.1912 0.1519 0.5828 1
O O4 4 0.0131 0.0115 0.4326 1
O O5 4 0.0135 0.3305 0.9405 1
O O6 4 0.0245 0.6774 0.9240 1
O O7 4 0.1529 0.8303 0.1724 1
O O8 4 0.1531 0.1614 0.1981 1
O O9 4 0.1563 0.4983 0.2032 1
] | 0.172 | 0.036 | 0.0968 | 0.042 |
MP | RbBa4Sb3O | data_[Rb4Ba16Sb12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.0691]
_cell_length_b [9.0691]
_cell_length_c [16.7714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RbBa4Sb3O]
_chemical_formula_sum '[Rb4 Ba16 Sb12 O4]'
_cell_volume [1379.4364]
_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 0.0000 0.0000 0.0000 1
Ba Ba1 16 0.1569 0.3431 0.1544 1
Sb Sb2 8 0.1136 0.6136 0.0000 1
Sb Sb3 4 0.0000 0.0000 0.2500 1
O O4 4 0.0000 0.5000 0.2500 1
] | 0.942 | 0.0 | 0.3041 | 0.0 |
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