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 | Li2Ni4OF8 | data_[Li8Ni16O4F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.9558]
_cell_length_b [5.1159]
_cell_length_c [14.0572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4810]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2Ni4OF8]
_chemical_formula_sum '[Li8 Ni16 O4 F32]'
_cell_volume [644.0344]
_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 0.4901 0.4883 0.6451 1
Li Li1 4 0.4986 0.4959 0.3464 1
Ni Ni2 4 0.1673 0.4967 0.3187 1
Ni Ni3 4 0.1764 0.4818 0.5243 1
Ni Ni4 4 0.3295 0.0169 0.6806 1
Ni Ni5 4 0.3380 0.0073 0.4876 1
O O6 4 0.3357 0.2879 0.5818 1
F F7 4 0.0014 0.3099 0.2527 1
F F8 4 0.0206 0.3517 0.9175 1
F F9 4 0.1520 0.1611 0.7521 1
F F10 4 0.1651 0.1886 0.4146 1
F F11 4 0.1780 0.1629 0.0850 1
F F12 4 0.3217 0.3448 0.9157 1
F F13 4 0.3413 0.3345 0.2527 1
F F14 4 0.4873 0.1645 0.0831 1
] | 3.35 | 0.079 | 0.5746 | 0.0775 |
MP | P2H10S4N2O | data_[P8H40S16N8O4]
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
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.1826]
_cell_length_b [14.4645]
_cell_length_c [8.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [P2H10S4N2O]
_chemical_formula_sum '[P8 H40 S16 N8 O4]'
_cell_volume [1039.8493]
_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 8 0.0784 0.9331 0.1330 1
H H1 8 0.0210 0.6434 0.0950 1
H H2 8 0.1626 0.5931 0.4120 1
H H3 8 0.2250 0.8392 0.4038 1
H H4 4 0.0977 0.3311 0.5000 1
H H5 4 0.1583 0.7088 0.0000 1
H H6 4 0.1740 0.5918 0.0000 1
H H7 4 0.2376 0.2402 0.5000 1
S S8 8 0.0441 0.1739 0.2163 1
S S9 8 0.1974 0.4609 0.2126 1
N N10 4 0.0956 0.6475 0.0000 1
N N11 4 0.2200 0.3116 0.5000 1
O O12 4 0.1312 0.6312 0.5000 1
] | 2.605 | 0.015 | 0.5151 | 0.021 |
MP | LiVF6 | data_[Li2V2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.8481]
_cell_length_b [4.8481]
_cell_length_c [8.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [LiVF6]
_chemical_formula_sum '[Li2 V2 F12]'
_cell_volume [207.8755]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.3480 1
V V1 2 0.0000 0.0000 0.9963 1
F F2 4 0.1771 0.8229 0.1489 1
F F3 4 0.1967 0.8033 0.8585 1
F F4 4 0.2348 0.7652 0.4880 1
] | 3.117 | 0.027 | 0.5573 | 0.0335 |
MP | CeBO3 | data_[Ce4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8264]
_cell_length_b [5.1121]
_cell_length_c [8.2308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeBO3]
_chemical_formula_sum '[Ce4 B4 O12]'
_cell_volume [245.1549]
_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 0.2435 0.7500 0.0858 1
B B1 4 0.0794 0.7500 0.7405 1
O O2 8 0.0851 0.5166 0.8256 1
O O3 4 0.0905 0.7500 0.5735 1
] | 0.059 | 0.0 | 0.0429 | 0.0 |
MP | SrC4S4N2(O2F3)4 | data_[Sr2C8S8N4O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [11.4763]
_cell_length_b [6.6674]
_cell_length_c [12.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [SrC4S4N2(O2F3)4]
_chemical_formula_sum '[Sr2 C8 S8 N4 O16 F24]'
_cell_volume [946.3936]
_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 0.5000 0.4035 0.7500 1
C C1 4 0.1566 0.0551 0.1643 1
C C2 4 0.1709 0.4954 0.9367 1
S S3 4 0.3141 0.1044 0.1498 1
S S4 4 0.3204 0.3665 0.9771 1
N N5 4 0.2955 0.1572 0.0254 1
O O6 4 0.3533 0.3332 0.8754 1
O O7 4 0.3602 0.2644 0.2260 1
O O8 4 0.3712 0.0903 0.6699 1
O O9 4 0.3933 0.4946 0.5531 1
F F10 4 0.0905 0.3820 0.8674 1
F F11 4 0.0926 0.2266 0.1530 1
F F12 4 0.1016 0.0769 0.5887 1
F F13 4 0.1303 0.4686 0.5260 1
F F14 4 0.1625 0.0218 0.7631 1
F F15 4 0.1852 0.3287 0.3893 1
] | 6.269 | 0.251 | 0.7302 | 0.1839 |
MP | CoC4(NCl2)2 | data_[Co4C16N8Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6149]
_cell_length_b [12.1949]
_cell_length_c [15.1264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoC4(NCl2)2]
_chemical_formula_sum '[Co4 C16 N8 Cl16]'
_cell_volume [1403.7461]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.1802 0.7057 0.0832 1
C C1 4 0.2277 0.0988 0.1585 1
C C2 4 0.2286 0.0473 0.2275 1
C C3 4 0.2937 0.2260 0.0358 1
C C4 4 0.2940 0.5287 0.8775 1
N N5 4 0.2513 0.1615 0.0907 1
N N6 4 0.2520 0.0019 0.3046 1
Cl Cl7 4 0.0497 0.2304 0.8583 1
Cl Cl8 4 0.1754 0.5316 0.0877 1
Cl Cl9 4 0.1904 0.7370 0.4494 1
Cl Cl10 4 0.4074 0.7396 0.6572 1
] | 0.111 | 0.698 | 0.0697 | 0.3661 |
MP | NaGaGeO4 | data_[Na12Ga12Ge12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [9.0181]
_cell_length_b [8.4368]
_cell_length_c [18.1229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaGaGeO4]
_chemical_formula_sum '[Na12 Ga12 Ge12 O48]'
_cell_volume [1199.3129]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1481 0.0302 0.4137 1
Na Na1 4 0.1995 0.0320 0.9304 1
Na Na2 4 0.4986 0.5255 0.2524 1
Ga Ga3 4 0.1552 0.6711 0.5907 1
Ga Ga4 4 0.1800 0.1722 0.7615 1
Ga Ga5 4 0.4803 0.1721 0.5794 1
Ge Ge6 4 0.1559 0.2180 0.0918 1
Ge Ge7 4 0.1851 0.7151 0.2646 1
Ge Ge8 4 0.4732 0.7163 0.0805 1
O O9 4 0.0380 0.2410 0.2980 1
O O10 4 0.0553 0.2359 0.4819 1
O O11 4 0.0920 0.1466 0.6457 1
O O12 4 0.0949 0.0296 0.1105 1
O O13 4 0.2368 0.5264 0.3132 1
O O14 4 0.2711 0.7278 0.1951 1
O O15 4 0.2856 0.6490 0.8504 1
O O16 4 0.3006 0.6490 0.5463 1
O O17 4 0.3770 0.5270 0.0538 1
O O18 4 0.3803 0.2188 0.1330 1
O O19 4 0.3885 0.2236 0.3082 1
O O20 4 0.4105 0.2402 0.9725 1
] | 3.122 | 0.0 | 0.5577 | 0.0 |
MP | Ba2VFeO6 | data_[Ba8V4Fe4O24]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.7300]
_cell_length_b [5.7300]
_cell_length_c [18.7803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba2VFeO6]
_chemical_formula_sum '[Ba8 V4 Fe4 O24]'
_cell_volume [534.0070]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.3653 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
Ba Ba2 2 0.3333 0.6667 0.7500 1
V V3 4 0.3333 0.6667 0.9376 1
Fe Fe4 4 0.0000 0.0000 0.1811 1
O O5 12 0.1760 0.3519 0.6173 1
O O6 6 0.0000 0.5000 0.0000 1
O O7 6 0.1548 0.3095 0.2500 1
] | 0.684 | 0.125 | 0.2506 | 0.11 |
MP | Cs2KCoF6 | data_[Cs8K4Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.0374]
_cell_length_b [9.0374]
_cell_length_c [9.0374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KCoF6]
_chemical_formula_sum '[Cs8 K4 Co4 F24]'
_cell_volume [738.1378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2090 1
] | 3.014 | 0.0 | 0.5493 | 0.0 |
MP | V3Zn7H3SO19 | data_[V6Zn14H6S2O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [12.9671]
_cell_length_b [12.9671]
_cell_length_c [5.2740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [V3Zn7H3SO19]
_chemical_formula_sum '[V6 Zn14 H6 S2 O38]'
_cell_volume [767.9934]
_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
[
V V0 6 0.1509 0.3018 0.0265 1
Zn Zn1 12 0.0792 0.4246 0.5033 1
Zn Zn2 2 0.0000 0.0000 0.3212 1
H H3 6 0.1342 0.5671 0.1373 1
S S4 2 0.3333 0.6667 0.7458 1
O O5 12 0.0672 0.3469 0.8459 1
O O6 6 0.0582 0.5291 0.2298 1
O O7 6 0.0741 0.1482 0.0700 1
O O8 6 0.1915 0.3831 0.3147 1
O O9 6 0.2082 0.6041 0.6435 1
O O10 2 0.3333 0.6667 0.0235 1
] | 2.702 | 0.008 | 0.5236 | 0.0128 |
MP | LiCuO2 | data_[Li4Cu4O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2820]
_cell_length_b [10.1842]
_cell_length_c [5.2964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiCuO2]
_chemical_formula_sum '[Li4 Cu4 O8]'
_cell_volume [177.0306]
_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 0.2824 0.2500 1
Cu Cu1 4 0.0000 0.0040 0.2500 1
O O2 8 0.0000 0.1256 0.5082 1
] | 0.094 | 0.045 | 0.0614 | 0.0501 |
MP | Fe2SiS4 | data_[Fe8Si4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1665]
_cell_length_b [7.0269]
_cell_length_c [5.8082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe2SiS4]
_chemical_formula_sum '[Fe8 Si4 S16]'
_cell_volume [496.5585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2379 0.2500 0.0072 1
Si Si2 4 0.0880 0.7500 0.0923 1
S S3 8 0.1679 0.5092 0.2508 1
S S4 4 0.0746 0.2500 0.7592 1
S S5 4 0.0915 0.7500 0.7230 1
] | 0.299 | 0.25 | 0.1444 | 0.1834 |
MP | Ho2SeO2 | data_[Ho2Se1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8263]
_cell_length_b [3.8263]
_cell_length_c [6.8078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ho2SeO2]
_chemical_formula_sum '[Ho2 Se1 O2]'
_cell_volume [86.3192]
_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
[
Ho Ho0 2 0.3333 0.6667 0.2914 1
Se Se1 1 0.0000 0.0000 0.0000 1
O O2 2 0.3333 0.6667 0.6256 1
] | 2.152 | 0.0 | 0.4715 | 0.0 |
MP | Sb2S2O | data_[Sb8S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P-1]
_cell_length_a [6.0606]
_cell_length_b [8.2378]
_cell_length_c [11.0738]
_cell_angle_alpha [100.7598]
_cell_angle_beta [104.2312]
_cell_angle_gamma [109.8593]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2S2O]
_chemical_formula_sum '[Sb8 S8 O4]'
_cell_volume [481.3814]
_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 2 0.0190 0.6615 0.6285 1
Sb Sb1 2 0.0441 0.1692 0.6313 1
Sb Sb2 2 0.3413 0.3539 0.0897 1
Sb Sb3 2 0.3754 0.8736 0.1370 1
S S4 2 0.2310 0.5224 0.9143 1
S S5 2 0.2318 0.0506 0.9127 1
S S6 2 0.4891 0.8096 0.7090 1
S S7 2 0.4892 0.7096 0.3005 1
O O8 2 0.0280 0.8969 0.5665 1
O O9 2 0.0716 0.4130 0.5703 1
] | 1.237 | 0.001 | 0.355 | 0.0024 |
MP | AgNO3 | data_[Ag3N3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.1819]
_cell_length_b [5.1819]
_cell_length_c [8.6362]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AgNO3]
_chemical_formula_sum '[Ag3 N3 O9]'
_cell_volume [200.8292]
_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
[
Ag Ag0 3 0.0000 0.0000 0.9980 1
N N1 3 0.0000 0.0000 0.5741 1
O O2 9 0.1918 0.3836 0.2431 1
] | 1.72 | 0.031 | 0.4224 | 0.0374 |
MP | CuPO4 | data_[Cu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7629]
_cell_length_b [8.6220]
_cell_length_c [7.8180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuPO4]
_chemical_formula_sum '[Cu4 P4 O16]'
_cell_volume [286.3142]
_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 2 0.0000 0.0000 0.0000 1
Cu Cu1 2 0.5000 0.0000 0.5000 1
P P2 4 0.1361 0.1764 0.6871 1
O O3 4 0.1352 0.1421 0.2071 1
O O4 4 0.1725 0.6273 0.9857 1
O O5 4 0.2051 0.1096 0.8855 1
O O6 4 0.4335 0.1392 0.6597 1
] | 0.328 | 0.0 | 0.1541 | 0.0 |
MP | NdAlO3 | data_[Nd6Al6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.3813]
_cell_length_b [5.3813]
_cell_length_c [13.0054]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [NdAlO3]
_chemical_formula_sum '[Nd6 Al6 O18]'
_cell_volume [326.1571]
_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
[
Nd Nd0 6 0.0000 0.0000 0.2500 1
Al Al1 6 0.0000 0.0000 0.0000 1
O O2 18 0.0000 0.4466 0.7500 1
] | 4.354 | 0.0 | 0.6387 | 0.0 |
MP | LiV2OF5 | data_[Li3V6O3F15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [8.7384]
_cell_length_b [8.7384]
_cell_length_c [4.5757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [LiV2OF5]
_chemical_formula_sum '[Li3 V6 O3 F15]'
_cell_volume [302.5895]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0000 0.0000 0.9711 1
Li Li1 1 0.3333 0.6667 0.4981 1
Li Li2 1 0.6667 0.3333 0.4801 1
V V3 3 0.0067 0.6649 0.9882 1
V V4 3 0.0074 0.3136 0.5178 1
O O5 3 0.1122 0.8711 0.7645 1
F F6 3 0.1084 0.5433 0.7383 1
F F7 3 0.2146 0.7694 0.2646 1
F F8 3 0.2272 0.1146 0.2399 1
F F9 3 0.4432 0.2270 0.7408 1
F F10 3 0.5402 0.0972 0.2628 1
] | 1.752 | 0.063 | 0.4263 | 0.0651 |
MP | Ho2B4O9 | data_[Ho4B8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1856]
_cell_length_b [6.4457]
_cell_length_c [7.4869]
_cell_angle_alpha [102.5136]
_cell_angle_beta [97.1333]
_cell_angle_gamma [102.4179]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ho2B4O9]
_chemical_formula_sum '[Ho4 B8 O18]'
_cell_volume [279.9949]
_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
[
Ho Ho0 2 0.1128 0.3229 0.6405 1
Ho Ho1 2 0.4506 0.9090 0.7127 1
B B2 2 0.0056 0.8544 0.8104 1
B B3 2 0.2689 0.6662 0.0186 1
B B4 2 0.3385 0.3179 0.0728 1
B B5 2 0.3736 0.6433 0.3491 1
O O6 2 0.0695 0.9557 0.6749 1
O O7 2 0.1397 0.7176 0.8564 1
O O8 2 0.1876 0.1317 0.1208 1
O O9 2 0.2192 0.5949 0.4780 1
O O10 2 0.2261 0.4282 0.9576 1
O O11 2 0.2361 0.7369 0.2114 1
O O12 2 0.4202 0.1821 0.5547 1
O O13 2 0.4605 0.4623 0.2523 1
O O14 2 0.4952 0.2090 0.9794 1
] | 5.662 | 0.031 | 0.7044 | 0.0374 |
MP | YGa3(BO3)4 | data_[Y3Ga9B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.5612]
_cell_length_b [9.5612]
_cell_length_c [7.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [YGa3(BO3)4]
_chemical_formula_sum '[Y3 Ga9 B12 O36]'
_cell_volume [595.3912]
_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
[
Y Y0 3 0.0000 0.0000 0.5000 1
Ga Ga1 9 0.0000 0.5464 0.5000 1
B B2 9 0.0000 0.4517 0.0000 1
B B3 3 0.0000 0.0000 0.0000 1
O O4 18 0.0218 0.2080 0.6841 1
O O5 9 0.0000 0.5957 0.0000 1
O O6 9 0.0000 0.8551 0.0000 1
] | 4.72 | 0.003 | 0.6587 | 0.0058 |
MP | Ba3Nb2O8 | data_[Ba9Nb6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1708]
_cell_length_b [6.1708]
_cell_length_c [21.5787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba3Nb2O8]
_chemical_formula_sum '[Ba9 Nb6 O24]'
_cell_volume [711.5995]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.1992 1
Ba Ba1 3 0.0000 0.0000 0.0000 1
Nb Nb2 6 0.0000 0.0000 0.4058 1
O O3 18 0.0005 0.5003 0.2322 1
O O4 6 0.0000 0.0000 0.3195 1
] | 4.5 | 0.0 | 0.6469 | 0.0 |
MP | Ba3Y2F12 | data_[Ba12Y8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.7677]
_cell_length_b [10.4232]
_cell_length_c [15.0773]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.1762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3Y2F12]
_chemical_formula_sum '[Ba12 Y8 F48]'
_cell_volume [1213.6224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2300 0.7162 0.7019 1
Ba Ba1 4 0.3284 0.5103 0.0212 1
Ba Ba2 4 0.3539 0.1154 0.8284 1
Y Y3 4 0.0401 0.6579 0.3424 1
Y Y4 4 0.2613 0.1465 0.0740 1
F F5 4 0.0157 0.6407 0.7980 1
F F6 4 0.0391 0.0227 0.9251 1
F F7 4 0.0987 0.2317 0.1024 1
F F8 4 0.1130 0.2074 0.4290 1
F F9 4 0.2049 0.6013 0.3165 1
F F10 4 0.2248 0.1179 0.3205 1
F F11 4 0.2733 0.7129 0.5351 1
F F12 4 0.2820 0.5524 0.1710 1
F F13 4 0.3605 0.0191 0.2224 1
F F14 4 0.4016 0.0694 0.0308 1
F F15 4 0.4324 0.6466 0.9336 1
F F16 4 0.4375 0.2021 0.6955 1
] | 6.531 | 0.08 | 0.7406 | 0.0783 |
MP | K2TeI6 | data_[K4Te2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2095]
_cell_length_b [8.5023]
_cell_length_c [14.2736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2TeI6]
_chemical_formula_sum '[K4 Te2 I12]'
_cell_volume [816.3449]
_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 0.2741 0.0766 0.7526 1
Te Te1 2 0.0000 0.0000 0.0000 1
I I2 4 0.1664 0.0063 0.2480 1
I I3 4 0.2287 0.7069 0.0356 1
I I4 4 0.3403 0.1956 0.0457 1
] | 1.745 | 0.0 | 0.4255 | 0.0 |
MP | CuH8C6(N3O)2 | data_[Cu2H16C12N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9454]
_cell_length_b [7.2290]
_cell_length_c [6.6110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2682]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuH8C6(N3O)2]
_chemical_formula_sum '[Cu2 H16 C12 N12 O4]'
_cell_volume [549.9196]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
H H1 8 0.1855 0.1245 0.6020 1
H H2 4 0.1843 0.5000 0.3380 1
H H3 4 0.2426 0.5000 0.7044 1
C C4 8 0.0819 0.3454 0.8283 1
C C5 4 0.2208 0.0000 0.5590 1
N N6 8 0.0523 0.1961 0.8607 1
N N7 4 0.1190 0.5000 0.7886 1
O O8 4 0.1886 0.0000 0.3211 1
] | 0.721 | 0.346 | 0.259 | 0.2306 |
MP | NaCa3AlFe3(SiO3)8 | data_[Na1Ca3Al1Fe3Si8O24]
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
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [5.3389]
_cell_length_b [8.9826]
_cell_length_c [9.8150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1704]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [NaCa3AlFe3(SiO3)8]
_chemical_formula_sum '[Na1 Ca3 Al1 Fe3 Si8 O24]'
_cell_volume [454.3014]
_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 0.0000 0.3014 0.0000 1
Ca Ca1 1 0.0000 0.2017 0.5000 1
Ca Ca2 1 0.5000 0.6994 0.0000 1
Ca Ca3 1 0.5000 0.7966 0.5000 1
Al Al4 1 0.5000 0.1019 0.0000 1
Fe Fe5 1 0.0000 0.5919 0.5000 1
Fe Fe6 1 0.0000 0.9098 0.0000 1
Fe Fe7 1 0.5000 0.4043 0.5000 1
Si Si8 2 0.1935 0.5879 0.2090 1
Si Si9 2 0.2000 0.9125 0.7161 1
Si Si10 2 0.3068 0.4016 0.7946 1
Si Si11 2 0.3084 0.0940 0.2822 1
O O12 2 0.0991 0.9839 0.3413 1
O O13 2 0.1023 0.5137 0.8528 1
O O14 2 0.2058 0.7472 0.1354 1
O O15 2 0.2132 0.7525 0.6452 1
O O16 2 0.2166 0.4035 0.6231 1
O O17 2 0.2501 0.0869 0.1108 1
O O18 2 0.2822 0.5884 0.3805 1
O O19 2 0.2836 0.2501 0.3564 1
O O20 2 0.2987 0.9291 0.8875 1
O O21 2 0.3090 0.2424 0.8713 1
O O22 2 0.3967 0.0191 0.6450 1
O O23 2 0.4033 0.4838 0.1469 1
] | 3.349 | 0.02 | 0.5745 | 0.0264 |
MP | CaCuAsO5 | data_[Ca4Cu4As4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.6934]
_cell_length_b [7.5488]
_cell_length_c [9.6865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaCuAsO5]
_chemical_formula_sum '[Ca4 Cu4 As4 O20]'
_cell_volume [416.3152]
_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 0.0184 0.3326 0.8265 1
Cu Cu1 4 0.2494 0.7515 0.0015 1
As As2 4 0.0200 0.9075 0.3306 1
O O3 4 0.0007 0.5898 0.0460 1
O O4 4 0.0009 0.3667 0.5772 1
O O5 4 0.0914 0.7388 0.4388 1
O O6 4 0.2458 0.3963 0.2485 1
O O7 4 0.2492 0.0682 0.7207 1
] | 0.343 | 0.069 | 0.1589 | 0.0698 |
MP | LiCaAs | data_[Li4Ca4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6817]
_cell_length_b [6.6817]
_cell_length_c [6.6817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiCaAs]
_chemical_formula_sum '[Li4 Ca4 As4]'
_cell_volume [298.3037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
As As2 4 0.2500 0.2500 0.7500 1
] | 1.877 | 0.088 | 0.4412 | 0.0842 |
MP | Li4Ni2(PO4)3 | data_[Li16Ni8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.2355]
_cell_length_b [8.8977]
_cell_length_c [8.7516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li4Ni2(PO4)3]
_chemical_formula_sum '[Li16 Ni8 P12 O48]'
_cell_volume [952.7713]
_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 0.1807 0.2974 0.7624 1
Li Li1 8 0.2135 0.0525 0.9281 1
Ni Ni2 8 0.1091 0.2484 0.4563 1
P P3 8 0.1492 0.3941 0.1056 1
P P4 4 0.0000 0.0475 0.7500 1
O O5 8 0.0327 0.3470 0.0753 1
O O6 8 0.0753 0.0447 0.3557 1
O O7 8 0.0795 0.1529 0.6624 1
O O8 8 0.1679 0.4329 0.5934 1
O O9 8 0.1895 0.3442 0.2667 1
O O10 8 0.2240 0.3247 0.9776 1
] | 0.005 | 0.06 | 0.0061 | 0.0626 |
MP | CdCSBr2N3O | data_[Cd4C4S4Br8N12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.0705]
_cell_length_b [17.3355]
_cell_length_c [7.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.5931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CdCSBr2N3O]
_chemical_formula_sum '[Cd4 C4 S4 Br8 N12 O4]'
_cell_volume [920.0193]
_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 0.3519 0.3124 0.9464 1
C C1 4 0.4635 0.3157 0.5847 1
S S2 4 0.0713 0.8290 0.4908 1
Br Br3 4 0.4493 0.5346 0.5440 1
Br Br4 4 0.4949 0.8299 0.5894 1
N N5 4 0.0869 0.5898 0.5944 1
N N6 4 0.3911 0.3079 0.6615 1
N N7 4 0.4722 0.0788 0.5819 1
O O8 4 0.1426 0.0395 0.0085 1
] | 0.385 | 0.705 | 0.1721 | 0.3684 |
MP | ErAsSe | data_[Er4As4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.4472]
_cell_length_b [3.8940]
_cell_length_c [3.9136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErAsSe]
_chemical_formula_sum '[Er4 As4 Se4]'
_cell_volume [265.8899]
_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
[
Er Er0 4 0.1394 0.7500 0.7707 1
As As1 4 0.0022 0.7500 0.2837 1
Se Se2 4 0.1878 0.2500 0.2690 1
] | 0.487 | 0.0 | 0.2015 | 0.0 |
MP | SiO2 | data_[Si12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.0911]
_cell_length_b [10.0911]
_cell_length_c [10.2963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si12 O24]'
_cell_volume [908.0030]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 12 0.1373 0.5686 0.1035 1
O O1 12 0.2458 0.4915 0.0835 1
O O2 6 0.0000 0.5000 0.0000 1
O O3 6 0.0649 0.5324 0.2500 1
] | 5.711 | 0.059 | 0.7066 | 0.0618 |
MP | Ba4Br6O | data_[Ba16Br24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.3005]
_cell_length_b [12.6849]
_cell_length_c [22.2324]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Ba4Br6O]
_chemical_formula_sum '[Ba16 Br24 O4]'
_cell_volume [1776.8287]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0293 0.2216 0.2025 1
Ba Ba1 4 0.0483 0.8349 0.0743 1
Ba Ba2 4 0.0502 0.4111 0.0454 1
Ba Ba3 4 0.0708 0.5226 0.6903 1
Br Br4 4 0.0036 0.1238 0.3501 1
Br Br5 4 0.0195 0.9511 0.2030 1
Br Br6 4 0.0271 0.2654 0.7478 1
Br Br7 4 0.0490 0.6527 0.9631 1
Br Br8 4 0.0499 0.9886 0.9559 1
Br Br9 4 0.2237 0.6957 0.4265 1
O O10 4 0.1762 0.3647 0.1442 1
] | 3.661 | 0.099 | 0.5961 | 0.0922 |
MP | Nd9Al5Se21 | data_[Nd54Al30Se126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [18.0199]
_cell_length_b [18.0199]
_cell_length_c [19.4121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Nd9Al5Se21]
_chemical_formula_sum '[Nd54 Al30 Se126]'
_cell_volume [5458.9272]
_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
[
Nd Nd0 9 0.0190 0.8239 0.4280 1
Nd Nd1 9 0.0263 0.8227 0.7470 1
Nd Nd2 9 0.0318 0.8288 0.0890 1
Nd Nd3 9 0.1559 0.4637 0.9125 1
Nd Nd4 9 0.1586 0.4663 0.2580 1
Nd Nd5 9 0.1613 0.4679 0.5931 1
Al Al6 9 0.0030 0.3410 0.1152 1
Al Al7 9 0.0058 0.6697 0.9486 1
Al Al8 3 0.0000 0.0000 0.1452 1
Al Al9 3 0.0000 0.0000 0.3305 1
Al Al10 3 0.0000 0.0000 0.6453 1
Al Al11 3 0.0000 0.0000 0.8299 1
Se Se12 9 0.0005 0.3345 0.9927 1
Se Se13 9 0.0025 0.6677 0.8261 1
Se Se14 9 0.0096 0.4602 0.8296 1
Se Se15 9 0.0137 0.8932 0.2291 1
Se Se16 9 0.0140 0.8868 0.8895 1
Se Se17 9 0.0164 0.8852 0.5778 1
Se Se18 9 0.0199 0.4679 0.1688 1
Se Se19 9 0.0264 0.4621 0.4968 1
Se Se20 9 0.1203 0.0144 0.7301 1
Se Se21 9 0.1247 0.7825 0.3335 1
Se Se22 9 0.1258 0.0099 0.3891 1
Se Se23 9 0.1299 0.7699 0.6650 1
Se Se24 9 0.1326 0.0191 0.0771 1
Se Se25 9 0.1351 0.7823 0.9970 1
] | 1.775 | 0.0 | 0.4291 | 0.0 |
MP | Na5SnSb3 | data_[Na40Sn8Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [18.7136]
_cell_length_b [9.2901]
_cell_length_c [12.5759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2035]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na5SnSb3]
_chemical_formula_sum '[Na40 Sn8 Sb24]'
_cell_volume [2163.9796]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0055 0.5715 0.3638 1
Na Na1 4 0.0271 0.6598 0.0819 1
Na Na2 4 0.1285 0.1825 0.7235 1
Na Na3 4 0.1811 0.5709 0.6741 1
Na Na4 4 0.1955 0.6535 0.4019 1
Na Na5 4 0.3001 0.1755 0.0565 1
Na Na6 4 0.3480 0.5687 0.0121 1
Na Na7 4 0.3723 0.6876 0.7444 1
Na Na8 4 0.4666 0.1811 0.4055 1
Na Na9 4 0.4850 0.0624 0.1271 1
Sn Sn10 4 0.1726 0.0826 0.4459 1
Sn Sn11 4 0.3307 0.0688 0.7791 1
Sb Sb12 4 0.0663 0.6068 0.8371 1
Sb Sb13 4 0.1177 0.1387 0.9863 1
Sb Sb14 4 0.2146 0.5831 0.1437 1
Sb Sb15 4 0.2934 0.1293 0.3182 1
Sb Sb16 4 0.3661 0.6091 0.4657 1
Sb Sb17 4 0.4538 0.1191 0.6698 1
] | 0.631 | 0.0 | 0.2383 | 0.0 |
MP | Li7Mn4(PO4)6 | data_[Li7Mn4P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4127]
_cell_length_b [8.4620]
_cell_length_c [8.9802]
_cell_angle_alpha [64.1874]
_cell_angle_beta [63.1802]
_cell_angle_gamma [60.8004]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7Mn4(PO4)6]
_chemical_formula_sum '[Li7 Mn4 P6 O24]'
_cell_volume [478.6240]
_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 0.0781 0.7292 0.8605 1
Li Li1 1 0.2691 0.6710 0.1375 1
Li Li2 1 0.3334 0.0701 0.8605 1
Li Li3 1 0.5406 0.5515 0.3692 1
Li Li4 1 0.6698 0.9303 0.1368 1
Li Li5 1 0.7304 0.3358 0.8543 1
Li Li6 1 0.9245 0.2681 0.1373 1
Mn Mn7 1 0.1516 0.1449 0.5613 1
Mn Mn8 1 0.3478 0.3464 0.9569 1
Mn Mn9 1 0.6627 0.6599 0.0212 1
Mn Mn10 1 0.8477 0.8513 0.4421 1
P P11 1 0.0491 0.4481 0.7484 1
P P12 1 0.2459 0.9593 0.2560 1
P P13 1 0.4543 0.7485 0.7497 1
P P14 1 0.5382 0.2556 0.2508 1
P P15 1 0.7532 0.0423 0.7461 1
P P16 1 0.9555 0.5430 0.2576 1
O O17 1 0.0126 0.6041 0.5882 1
O O18 1 0.1241 0.8572 0.2739 1
O O19 1 0.1413 0.5483 0.0975 1
O O20 1 0.1515 0.2452 0.7233 1
O O21 1 0.1792 0.4794 0.8077 1
O O22 1 0.1811 0.0070 0.4248 1
O O23 1 0.2126 0.1419 0.0992 1
O O24 1 0.2512 0.8656 0.7314 1
O O25 1 0.3965 0.1874 0.4159 1
O O26 1 0.4475 0.7931 0.9055 1
O O27 1 0.4601 0.8276 0.2175 1
O O28 1 0.4965 0.5345 0.7991 1
O O29 1 0.4968 0.4667 0.2155 1
O O30 1 0.5349 0.2246 0.0876 1
O O31 1 0.5361 0.1607 0.7995 1
O O32 1 0.6069 0.8023 0.5835 1
O O33 1 0.7460 0.1343 0.2545 1
O O34 1 0.7992 0.8580 0.8976 1
O O35 1 0.8092 0.9995 0.5759 1
O O36 1 0.8182 0.5094 0.2125 1
O O37 1 0.8560 0.7500 0.2749 1
O O38 1 0.8628 0.4397 0.9026 1
O O39 1 0.8699 0.1509 0.7239 1
O O40 1 0.9982 0.3976 0.4206 1
] | 0.18 | 0.028 | 0.1001 | 0.0345 |
MP | CdH4CN2Cl2O | data_[Cd2H8C2N4Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8214]
_cell_length_b [8.2952]
_cell_length_c [10.2612]
_cell_angle_alpha [75.2330]
_cell_angle_beta [82.6575]
_cell_angle_gamma [81.9846]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH4CN2Cl2O]
_chemical_formula_sum '[Cd2 H8 C2 N4 Cl4 O2]'
_cell_volume [310.0057]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.2684 0.6194 0.8220 1
H H1 2 0.0990 0.0317 0.1237 1
H H2 2 0.1105 0.8171 0.1987 1
H H3 2 0.1697 0.2781 0.5913 1
H H4 2 0.4028 0.1392 0.5005 1
C C5 2 0.1894 0.0291 0.6911 1
N N6 2 0.0012 0.9369 0.1966 1
N N7 2 0.2814 0.1596 0.5902 1
Cl Cl8 2 0.1474 0.4877 0.3099 1
Cl Cl9 2 0.3138 0.3067 0.0126 1
O O10 2 0.2926 0.8794 0.6800 1
] | 3.575 | 0.001 | 0.5903 | 0.0024 |
MP | BaTiFe3(BiO4)3 | data_[Ba3Ti3Fe9Bi9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6683]
_cell_length_b [5.6683]
_cell_length_c [28.2849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [BaTiFe3(BiO4)3]
_chemical_formula_sum '[Ba3 Ti3 Fe9 Bi9 O36]'
_cell_volume [787.0223]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 3 0.0000 0.0000 0.7406 1
Ti Ti1 3 0.0000 0.0000 0.1210 1
Fe Fe2 3 0.0000 0.0000 0.3664 1
Fe Fe3 3 0.0000 0.0000 0.6144 1
Fe Fe4 3 0.0000 0.0000 0.8631 1
Bi Bi5 3 0.0000 0.0000 0.0070 1
Bi Bi6 3 0.0000 0.0000 0.2561 1
Bi Bi7 3 0.0000 0.0000 0.5065 1
O O8 9 0.0126 0.4462 0.9825 1
O O9 9 0.0183 0.5816 0.2309 1
O O10 9 0.0197 0.5331 0.7326 1
O O11 9 0.1080 0.3377 0.8184 1
] | 2.064 | 0.036 | 0.4621 | 0.042 |
MP | WBr6 | data_[W3Br18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.9733]
_cell_length_b [6.9733]
_cell_length_c [18.7880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [WBr6]
_chemical_formula_sum '[W3 Br18]'
_cell_volume [791.2148]
_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
[
W W0 3 0.0000 0.0000 0.0000 1
Br Br1 18 0.0045 0.7119 0.0761 1
] | 1.07 | 0.0 | 0.3273 | 0.0 |
MP | Hf2N2O | data_[Hf8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.8152]
_cell_length_b [5.4897]
_cell_length_c [7.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6986]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Hf2N2O]
_chemical_formula_sum '[Hf8 N8 O4]'
_cell_volume [252.3358]
_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
[
Hf Hf0 4 0.2106 0.4880 0.6456 1
Hf Hf1 4 0.2792 0.0003 0.3569 1
N N2 4 0.1523 0.3485 0.3998 1
N N3 2 0.0000 0.1922 0.7500 1
N N4 2 0.5000 0.2841 0.7500 1
O O5 4 0.3507 0.1534 0.1015 1
] | 2.043 | 0.097 | 0.4599 | 0.0907 |
MP | K3Fe6F19 | data_[K24Fe48F152]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.8822]
_cell_length_b [18.5945]
_cell_length_c [22.6633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K3Fe6F19]
_chemical_formula_sum '[K24 Fe48 F152]'
_cell_volume [3321.6670]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.0983 0.5499 1
K K1 8 0.0000 0.4159 0.0643 1
K K2 4 0.0000 0.1401 0.2500 1
K K3 4 0.0000 0.3677 0.7500 1
Fe Fe4 16 0.2489 0.0897 0.1085 1
Fe Fe5 16 0.2499 0.2118 0.6655 1
Fe Fe6 8 0.2495 0.4638 0.2500 1
Fe Fe7 8 0.2500 0.2500 0.0000 1
F F8 16 0.2204 0.3881 0.1822 1
F F9 16 0.2208 0.3170 0.6541 1
F F10 16 0.2208 0.3067 0.0822 1
F F11 16 0.2282 0.0012 0.0685 1
F F12 16 0.2289 0.0495 0.1876 1
F F13 16 0.2314 0.3580 0.5346 1
F F14 8 0.0000 0.1077 0.1095 1
F F15 8 0.0000 0.1986 0.6554 1
F F16 8 0.0000 0.2363 0.5068 1
F F17 8 0.0000 0.2698 0.1761 1
F F18 8 0.0000 0.4238 0.6132 1
F F19 8 0.2151 0.7624 0.2500 1
F F20 4 0.0000 0.0481 0.7500 1
F F21 4 0.0000 0.4847 0.2500 1
] | 0.002 | 0.02 | 0.0029 | 0.0264 |
MP | MgH16C4S4N2(O4F3)4 | data_[Mg2H32C8S8N4O32F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.4358]
_cell_length_b [16.2699]
_cell_length_c [14.6863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH16C4S4N2(O4F3)4]
_chemical_formula_sum '[Mg2 H32 C8 S8 N4 O32 F24]'
_cell_volume [1647.2180]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
H H1 4 0.0085 0.0333 0.7489 1
H H2 4 0.0585 0.7126 0.9005 1
H H3 4 0.0960 0.1384 0.8634 1
H H4 4 0.1080 0.5994 0.6611 1
H H5 4 0.2311 0.6609 0.2889 1
H H6 4 0.4081 0.6891 0.6455 1
H H7 4 0.4904 0.7275 0.1965 1
H H8 4 0.4964 0.6641 0.8751 1
C C9 4 0.1367 0.6415 0.1514 1
C C10 4 0.4605 0.1122 0.5738 1
S S11 4 0.0040 0.7480 0.3138 1
S S12 4 0.2809 0.1502 0.0815 1
N N13 4 0.2196 0.6984 0.3483 1
O O14 4 0.0284 0.0857 0.8520 1
O O15 4 0.0887 0.1019 0.0660 1
O O16 4 0.2692 0.2276 0.1377 1
O O17 4 0.3112 0.5699 0.6309 1
O O18 4 0.3381 0.6955 0.4338 1
O O19 4 0.3823 0.7483 0.6424 1
O O20 4 0.3915 0.5289 0.7109 1
O O21 4 0.4465 0.0967 0.1396 1
F F22 4 0.0042 0.0064 0.3018 1
F F23 4 0.0292 0.1794 0.4001 1
F F24 4 0.1825 0.5991 0.0876 1
F F25 4 0.2999 0.0759 0.5786 1
F F26 4 0.3955 0.5556 0.9047 1
F F27 4 0.4200 0.1380 0.4805 1
] | 0.362 | 0.608 | 0.165 | 0.3357 |
MP | La7Sb11Br4 | data_[La28Sb44Br16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [31.2589]
_cell_length_b [4.3495]
_cell_length_c [19.8797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [La7Sb11Br4]
_chemical_formula_sum '[La28 Sb44 Br16]'
_cell_volume [2702.8711]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0121 0.2500 0.3590 1
La La1 4 0.0776 0.2500 0.9702 1
La La2 4 0.1135 0.7500 0.1932 1
La La3 4 0.1139 0.7500 0.7532 1
La La4 4 0.1385 0.2500 0.4719 1
La La5 4 0.2415 0.7500 0.0803 1
La La6 4 0.2422 0.7500 0.8642 1
Sb Sb7 4 0.0331 0.2500 0.5283 1
Sb Sb8 4 0.0914 0.7500 0.5824 1
Sb Sb9 4 0.0928 0.7500 0.3661 1
Sb Sb10 4 0.1564 0.2500 0.3041 1
Sb Sb11 4 0.1575 0.2500 0.6429 1
Sb Sb12 4 0.1584 0.2500 0.0851 1
Sb Sb13 4 0.1584 0.7500 0.9726 1
Sb Sb14 4 0.1601 0.2500 0.8586 1
Sb Sb15 4 0.2161 0.7500 0.2488 1
Sb Sb16 4 0.2164 0.7500 0.6958 1
Sb Sb17 4 0.2181 0.7500 0.4727 1
Br Br18 4 0.0398 0.7500 0.0608 1
Br Br19 4 0.0398 0.2500 0.7278 1
Br Br20 4 0.0471 0.2500 0.2122 1
Br Br21 4 0.0507 0.7500 0.8738 1
] | 0.014 | 0.0 | 0.0138 | 0.0 |
MP | Li2Cr3(P2O7)2 | data_[Li4Cr6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4409]
_cell_length_b [6.4702]
_cell_length_c [16.8421]
_cell_angle_alpha [92.2933]
_cell_angle_beta [96.2238]
_cell_angle_gamma [108.3290]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr3(P2O7)2]
_chemical_formula_sum '[Li4 Cr6 P8 O28]'
_cell_volume [557.7764]
_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 0.0926 0.8123 0.0054 1
Li Li1 2 0.4453 0.3039 0.1099 1
Cr Cr2 2 0.1392 0.6203 0.1815 1
Cr Cr3 2 0.2412 0.2795 0.4176 1
Cr Cr4 2 0.4150 0.9748 0.6666 1
P P5 2 0.0135 0.0838 0.2011 1
P P6 2 0.1503 0.7704 0.4522 1
P P7 2 0.3034 0.4332 0.6790 1
P P8 2 0.3750 0.2416 0.9270 1
O O9 2 0.0740 0.8864 0.7178 1
O O10 2 0.1068 0.8344 0.5369 1
O O11 2 0.1220 0.4562 0.7375 1
O O12 2 0.1364 0.2997 0.1627 1
O O13 2 0.1414 0.3098 0.5950 1
O O14 2 0.1992 0.9501 0.1989 1
O O15 2 0.2561 0.0391 0.8584 1
O O16 2 0.2708 0.4293 0.9082 1
O O17 2 0.2802 0.5968 0.4480 1
O O18 2 0.2804 0.1411 0.0046 1
O O19 2 0.3012 0.9751 0.4114 1
O O20 2 0.3284 0.6958 0.0745 1
O O21 2 0.4648 0.6620 0.6560 1
O O22 2 0.4818 0.2993 0.7040 1
] | 2.798 | 0.035 | 0.5318 | 0.0411 |
MP | MgAlCrS4 | data_[Mg4Al4Cr4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.2089]
_cell_length_b [7.2595]
_cell_length_c [10.2318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgAlCrS4]
_chemical_formula_sum '[Mg4 Al4 Cr4 S16]'
_cell_volume [535.4623]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2500 0.3740 1
Al Al1 4 0.2500 0.2500 0.7500 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
S S3 8 0.0000 0.0245 0.7626 1
S S4 8 0.2240 0.2500 0.9870 1
] | 1.382 | 0.014 | 0.3769 | 0.0199 |
MP | SrLiTi3Cr2O11 | data_[Sr4Li4Ti12Cr8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.8975]
_cell_length_b [5.8121]
_cell_length_c [9.9615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrLiTi3Cr2O11]
_chemical_formula_sum '[Sr4 Li4 Ti12 Cr8 O44]'
_cell_volume [804.6223]
_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 0.0955 0.2500 0.8970 1
Li Li1 4 0.0402 0.2500 0.5789 1
Ti Ti2 4 0.0023 0.2500 0.2299 1
Ti Ti3 4 0.1675 0.7500 0.0684 1
Ti Ti4 4 0.1677 0.7500 0.6086 1
Cr Cr5 8 0.1719 0.0015 0.3360 1
O O6 8 0.0861 0.5275 0.6837 1
O O7 8 0.0862 0.5053 0.1735 1
O O8 8 0.2437 0.5002 0.9996 1
O O9 4 0.0651 0.7500 0.9402 1
O O10 4 0.0868 0.2500 0.3965 1
O O11 4 0.1031 0.7500 0.4278 1
O O12 4 0.2391 0.7500 0.2489 1
O O13 4 0.2449 0.2500 0.2544 1
] | 0.206 | 0.035 | 0.1105 | 0.0411 |
MP | Li22(Cu3Si2)7 | data_[Li66Cu63Si42]
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
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P3_1]
_cell_length_a [14.0282]
_cell_length_b [14.0282]
_cell_length_c [13.5727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [144]
_chemical_formula_structural [Li22(Cu3Si2)7]
_chemical_formula_sum '[Li66 Cu63 Si42]'
_cell_volume [2313.1427]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0299 0.9450 0.1082 1
Li Li1 3 0.0326 0.7467 0.5594 1
Li Li2 3 0.0358 0.8872 0.9208 1
Li Li3 3 0.0359 0.6309 0.2253 1
Li Li4 3 0.0438 0.2966 0.1751 1
Li Li5 3 0.0515 0.4243 0.5073 1
Li Li6 3 0.1460 0.7421 0.8955 1
Li Li7 3 0.1696 0.0944 0.7709 1
Li Li8 3 0.1754 0.4311 0.8293 1
Li Li9 3 0.1841 0.5571 0.1462 1
Li Li10 3 0.2362 0.1543 0.5715 1
Li Li11 3 0.2397 0.5005 0.6298 1
Li Li12 3 0.2485 0.6201 0.9590 1
Li Li13 3 0.2582 0.0707 0.1753 1
Li Li14 3 0.3642 0.0616 0.5099 1
Li Li15 3 0.3861 0.2904 0.2295 1
Li Li16 3 0.4434 0.2931 0.4100 1
Li Li17 3 0.4835 0.0693 0.8366 1
Li Li18 3 0.5050 0.4058 0.9039 1
Li Li19 3 0.5153 0.2883 0.5905 1
Li Li20 3 0.5704 0.4037 0.1049 1
Li Li21 3 0.5796 0.2958 0.7749 1
Cu Cu22 3 0.0257 0.6339 0.7234 1
Cu Cu23 3 0.0265 0.7415 0.0533 1
Si Si24 3 0.0360 0.8192 0.7451 1
Si Si25 3 0.0364 0.4681 0.7007 1
Si Si26 3 0.0378 0.9619 0.6158 1
Si Si27 3 0.0396 0.5801 0.0333 1
Cu Cu28 3 0.0399 0.5251 0.8671 1
Cu Cu29 3 0.0399 0.1258 0.6414 1
Cu Cu30 3 0.0435 0.2421 0.9885 1
Cu Cu31 3 0.0469 0.1858 0.8123 1
Cu Cu32 3 0.0495 0.3110 0.6781 1
Cu Cu33 3 0.0514 0.4185 0.0137 1
Si Si34 3 0.0885 0.7921 0.3683 1
Cu Cu35 3 0.0910 0.6251 0.4108 1
Si Si36 3 0.0914 0.2878 0.3730 1
Si Si37 3 0.1182 0.4879 0.3211 1
Cu Cu38 3 0.1421 0.8477 0.2019 1
Cu Cu39 3 0.1479 0.6262 0.5880 1
Si Si40 3 0.2020 0.7880 0.6931 1
Cu Cu41 3 0.2026 0.0775 0.9833 1
Cu Cu42 3 0.2076 0.6293 0.7601 1
Cu Cu43 3 0.2088 0.7465 0.0842 1
Si Si44 3 0.2547 0.1188 0.3675 1
Si Si45 3 0.2559 0.6276 0.4537 1
Cu Cu46 3 0.3691 0.0578 0.0074 1
Si Si47 3 0.3706 0.1228 0.6971 1
Cu Cu48 3 0.3726 0.2898 0.7164 1
Cu Cu49 3 0.3728 0.1777 0.8621 1
Si Si50 3 0.3772 0.2354 0.0310 1
Cu Cu51 3 0.4276 0.1279 0.3202 1
Cu Cu52 3 0.4869 0.1895 0.1439 1
Si Si53 3 0.5382 0.4553 0.7027 1
Cu Cu54 3 0.5391 0.1283 0.6479 1
Cu Cu55 3 0.5450 0.2420 0.9674 1
Si Si56 3 0.5886 0.2960 0.2865 1
] | 0.051 | 0.0 | 0.0383 | 0.0 |
MP | Li4Nb3Fe5O16 | data_[Li8Nb6Fe10O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6177]
_cell_length_b [6.1047]
_cell_length_c [9.8466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Nb3Fe5O16]
_chemical_formula_sum '[Li8 Nb6 Fe10 O32]'
_cell_volume [638.2139]
_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 0.1639 0.5000 0.3828 1
Li Li1 2 0.3285 0.0000 0.9000 1
Li Li2 2 0.4875 0.5000 0.4918 1
Li Li3 2 0.4947 0.5000 0.0018 1
Nb Nb4 4 0.0839 0.2526 0.7154 1
Nb Nb5 2 0.1728 0.0000 0.2178 1
Fe Fe6 4 0.4177 0.2419 0.2131 1
Fe Fe7 2 0.1768 0.5000 0.0027 1
Fe Fe8 2 0.3293 0.5000 0.7189 1
Fe Fe9 2 0.3452 0.0000 0.4866 1
O O10 4 0.0868 0.2433 0.0974 1
O O11 4 0.2307 0.2785 0.8449 1
O O12 4 0.2560 0.2227 0.3324 1
O O13 4 0.4284 0.2585 0.6047 1
O O14 2 0.0027 0.0000 0.3084 1
O O15 2 0.0102 0.0000 0.8196 1
O O16 2 0.0134 0.5000 0.8307 1
O O17 2 0.1537 0.5000 0.5988 1
O O18 2 0.1609 0.0000 0.6049 1
O O19 2 0.3292 0.0000 0.1012 1
O O20 2 0.3392 0.5000 0.1002 1
O O21 2 0.4844 0.0000 0.3271 1
] | 1.143 | 0.077 | 0.3397 | 0.076 |
MP | Th3As4 | data_[Th12As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.9009]
_cell_length_b [8.9009]
_cell_length_c [8.9009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Th3As4]
_chemical_formula_sum '[Th12 As16]'
_cell_volume [705.1786]
_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
[
Th Th0 12 0.0000 0.2500 0.3750 1
As As1 16 0.0790 0.0790 0.0790 1
] | 0.271 | 0.0 | 0.1347 | 0.0 |
MP | V3P4O15 | data_[V12P16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.7782]
_cell_length_b [12.4007]
_cell_length_c [5.3322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V3P4O15]
_chemical_formula_sum '[V12 P16 O60]'
_cell_volume [1175.5454]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1245 0.0203 0.2454 1
V V1 4 0.1716 0.2500 0.4879 1
P P2 8 0.0365 0.1324 0.7615 1
P P3 8 0.1947 0.6264 0.7396 1
O O4 8 0.0255 0.5530 0.2797 1
O O5 8 0.0800 0.1252 0.0059 1
O O6 8 0.0930 0.1326 0.5332 1
O O7 8 0.1583 0.5752 0.9647 1
O O8 8 0.1747 0.5739 0.4934 1
O O9 8 0.2173 0.1332 0.2692 1
O O10 4 0.0019 0.7500 0.2467 1
O O11 4 0.1666 0.7500 0.7308 1
O O12 4 0.2215 0.2500 0.7390 1
] | 1.962 | 0.014 | 0.4509 | 0.0199 |
MP | LiUF5 | data_[Li16U16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
U 1.3800 1.7500 0.9913
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [14.9789]
_cell_length_b [14.9789]
_cell_length_c [6.6246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiUF5]
_chemical_formula_sum '[Li16 U16 F80]'
_cell_volume [1486.3477]
_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
[
Li Li0 16 0.0697 0.4163 0.8947 1
U U1 16 0.0624 0.3059 0.3709 1
F F2 16 0.0352 0.3014 0.9957 1
F F3 16 0.0485 0.4167 0.6038 1
F F4 16 0.0677 0.1086 0.9480 1
F F5 16 0.0752 0.2092 0.6223 1
F F6 16 0.1569 0.2057 0.2349 1
] | 0.148 | 0.0 | 0.0866 | 0.0 |
MP | LiGd(MoO4)2 | data_[Li2Gd2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0826]
_cell_length_b [5.9467]
_cell_length_c [11.0860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [LiGd(MoO4)2]
_chemical_formula_sum '[Li2 Gd2 Mo4 O16]'
_cell_volume [307.7398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.2946 0.7500 1
Gd Gd1 2 0.5000 0.2922 0.2500 1
Mo Mo2 4 0.2659 0.1824 0.5205 1
O O3 4 0.1457 0.1039 0.0941 1
O O4 4 0.2242 0.3767 0.6357 1
O O5 4 0.2793 0.3644 0.3916 1
O O6 4 0.3605 0.0912 0.8863 1
] | 2.978 | 0.036 | 0.5465 | 0.042 |
MP | K6MnSe4 | data_[K12Mn2Se8]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.3123]
_cell_length_b [10.3123]
_cell_length_c [8.0591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6MnSe4]
_chemical_formula_sum '[K12 Mn2 Se8]'
_cell_volume [742.2104]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 6 0.0581 0.5291 0.8671 1
K K1 6 0.1465 0.2929 0.5423 1
Mn Mn2 2 0.3333 0.6667 0.2527 1
Se Se3 6 0.1956 0.3911 0.1527 1
Se Se4 2 0.3333 0.6667 0.5736 1
] | 1.232 | 0.0 | 0.3542 | 0.0 |
MP | Sr2Fe2O5 | data_[Sr8Fe8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [15.7303]
_cell_length_b [5.7783]
_cell_length_c [5.6017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Sr2Fe2O5]
_chemical_formula_sum '[Sr8 Fe8 O20]'
_cell_volume [509.1589]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.1084 0.0197 0.4959 1
Fe Fe1 4 0.0000 0.0000 0.0010 1
Fe Fe2 4 0.2500 0.5719 0.4567 1
O O3 8 0.0081 0.7474 0.2496 1
O O4 8 0.1402 0.0490 0.0159 1
O O5 4 0.2500 0.6289 0.1127 1
] | 0.378 | 0.001 | 0.1699 | 0.0024 |
MP | In2Sb2H16C4S7N2 | data_[In8Sb8H64C16S28N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
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 [C2/c]
_cell_length_a [20.1901]
_cell_length_b [7.1040]
_cell_length_c [17.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [In2Sb2H16C4S7N2]
_chemical_formula_sum '[In8 Sb8 H64 C16 S28 N8]'
_cell_volume [2089.0480]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 8 0.0399 0.2308 0.3895 1
Sb Sb1 8 0.0337 0.2644 0.9539 1
H H2 8 0.1317 0.4407 0.8322 1
H H3 8 0.1603 0.3537 0.7183 1
H H4 8 0.1672 0.1606 0.7888 1
H H5 8 0.1802 0.3225 0.2798 1
H H6 8 0.2169 0.2919 0.3993 1
H H7 8 0.2191 0.1096 0.6308 1
H H8 8 0.2243 0.3784 0.9173 1
H H9 8 0.2436 0.2257 0.1881 1
C C10 8 0.1938 0.2939 0.7877 1
C C11 8 0.2193 0.3795 0.3494 1
S S12 8 0.0793 0.1451 0.1089 1
S S13 8 0.1199 0.0643 0.9272 1
S S14 8 0.1268 0.4646 0.5116 1
S S15 4 0.0000 0.4180 0.2500 1
N N16 8 0.1904 0.4287 0.8506 1
] | 2.606 | 0.031 | 0.5152 | 0.0374 |
MP | MnP2O7 | data_[Mn4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [7.9852]
_cell_length_b [7.9852]
_cell_length_c [7.9852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [MnP2O7]
_chemical_formula_sum '[Mn4 P8 O28]'
_cell_volume [509.1604]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
P P1 8 0.1163 0.6163 0.8837 1
O O2 24 0.0567 0.7032 0.3892 1
O O3 4 0.0000 0.0000 0.5000 1
] | 1.298 | 0.057 | 0.3644 | 0.0602 |
MP | NbTlWO6 | data_[Nb4Tl4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Tl 1.6200 1.9000 1.3325
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4021]
_cell_length_b [7.4717]
_cell_length_c [10.5480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NbTlWO6]
_chemical_formula_sum '[Nb4 Tl4 W4 O24]'
_cell_volume [583.3722]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.5000 1
Tl Tl1 4 0.0000 0.2500 0.8737 1
W W2 4 0.2500 0.2500 0.2500 1
O O3 16 0.1909 0.0669 0.3727 1
O O4 4 0.0000 0.2500 0.1908 1
O O5 4 0.0000 0.2500 0.5647 1
] | 2.932 | 0.0 | 0.5428 | 0.0 |
MP | Tl2CoI4 | data_[Tl4Co2I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7695]
_cell_length_b [8.1050]
_cell_length_c [9.7400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tl2CoI4]
_chemical_formula_sum '[Tl4 Co2 I8]'
_cell_volume [581.9778]
_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 2 0.2187 0.7500 0.5513 1
Tl Tl1 2 0.2632 0.7500 0.0681 1
Co Co2 2 0.2207 0.2500 0.2986 1
I I3 4 0.0055 0.0008 0.2369 1
I I4 2 0.3990 0.2500 0.5714 1
I I5 2 0.4180 0.2500 0.1294 1
] | 0.754 | 0.0 | 0.2662 | 0.0 |
MP | Cs3Li2I5 | data_[Cs12Li8I20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [31.1239]
_cell_length_b [5.0583]
_cell_length_c [12.1285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3Li2I5]
_chemical_formula_sum '[Cs12 Li8 I20]'
_cell_volume [1876.3840]
_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 0.0616 0.0000 0.1559 1
Cs Cs1 4 0.0696 0.0000 0.6556 1
Cs Cs2 4 0.2469 0.5000 0.7420 1
Li Li3 4 0.1432 0.5000 0.4161 1
Li Li4 4 0.1457 0.5000 0.9648 1
I I5 4 0.0543 0.5000 0.4067 1
I I6 4 0.0552 0.5000 0.8928 1
I I7 4 0.1601 0.5000 0.1986 1
I I8 4 0.1769 0.0000 0.5065 1
I I9 4 0.1785 0.0000 0.9051 1
] | 3.744 | 0.017 | 0.6016 | 0.0232 |
MP | K6Ba2CaU6O24 | data_[K24Ba8Ca4U24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
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 [Cmme]
_cell_length_a [8.7244]
_cell_length_b [12.3397]
_cell_length_c [24.6828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [K6Ba2CaU6O24]
_chemical_formula_sum '[K24 Ba8 Ca4 U24 O96]'
_cell_volume [2657.2495]
_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 0.2446 0.2500 0.7485 1
K K1 8 0.2500 0.0000 0.1245 1
K K2 4 0.2500 0.2500 0.0000 1
K K3 4 0.2500 0.2500 0.5000 1
Ba Ba4 8 0.2500 0.0000 0.3742 1
Ca Ca5 4 0.0000 0.2500 0.1247 1
U U6 8 0.0000 0.0004 0.2475 1
U U7 4 0.0000 0.0000 0.0000 1
U U8 4 0.0000 0.0000 0.5000 1
U U9 4 0.0000 0.2500 0.3740 1
U U10 4 0.0000 0.2500 0.8760 1
O O11 8 0.0000 0.1028 0.6947 1
O O12 8 0.0000 0.1045 0.5571 1
O O13 8 0.0000 0.1128 0.0564 1
O O14 8 0.0000 0.1143 0.1923 1
O O15 8 0.0000 0.1183 0.3138 1
O O16 8 0.0000 0.1205 0.4346 1
O O17 8 0.0000 0.1245 0.9378 1
O O18 8 0.0000 0.1268 0.8137 1
O O19 8 0.2181 0.2500 0.3748 1
O O20 8 0.2262 0.2500 0.8751 1
O O21 8 0.2500 0.0000 0.2522 1
O O22 4 0.2500 0.0000 0.0000 1
O O23 4 0.2500 0.0000 0.5000 1
] | 1.928 | 0.023 | 0.4471 | 0.0295 |
MP | CaZr(PO4)2 | data_[Ca4Zr4P8O32]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3130]
_cell_length_b [6.8079]
_cell_length_c [14.8057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaZr(PO4)2]
_chemical_formula_sum '[Ca4 Zr4 P8 O32]'
_cell_volume [636.3230]
_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 0.0526 0.7500 0.3495 1
Zr Zr1 4 0.1756 0.7500 0.8909 1
P P2 4 0.0413 0.7500 0.1156 1
P P3 4 0.1312 0.7500 0.6483 1
O O4 8 0.0159 0.0775 0.3799 1
O O5 8 0.1101 0.0705 0.8867 1
O O6 4 0.1584 0.2500 0.0978 1
O O7 4 0.1687 0.7500 0.7510 1
O O8 4 0.1811 0.7500 0.2008 1
O O9 4 0.1953 0.7500 0.0328 1
] | 4.392 | 0.0 | 0.6408 | 0.0 |
MP | KPPdS4 | data_[K4P4Pd4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.7613]
_cell_length_b [8.7613]
_cell_length_c [10.7404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [KPPdS4]
_chemical_formula_sum '[K4 P4 Pd4 S16]'
_cell_volume [824.4380]
_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 0.5000 0.2500 1
P P1 4 0.2489 0.7511 0.5000 1
Pd Pd2 2 0.0000 0.0000 0.0000 1
Pd Pd3 2 0.0000 0.0000 0.5000 1
S S4 8 0.0170 0.2676 0.0000 1
S S5 8 0.1425 0.8575 0.3536 1
] | 1.477 | 0.0 | 0.3905 | 0.0 |
MP | La20S29O | data_[La80S116O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [15.5473]
_cell_length_b [15.5473]
_cell_length_c [20.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La20S29O]
_chemical_formula_sum '[La80 S116 O4]'
_cell_volume [4974.7862]
_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 16 0.0091 0.1326 0.5667 1
La La1 16 0.0122 0.6454 0.1770 1
La La2 16 0.1251 0.7210 0.4211 1
La La3 16 0.1254 0.2202 0.3291 1
La La4 16 0.1360 0.1400 0.7483 1
S S5 16 0.0273 0.6341 0.8789 1
S S6 16 0.0300 0.1371 0.8684 1
S S7 16 0.0362 0.1758 0.2053 1
S S8 16 0.0365 0.6790 0.5478 1
S S9 16 0.1568 0.1739 0.4688 1
S S10 16 0.1589 0.6749 0.2821 1
S S11 8 0.1501 0.2500 0.6250 1
S S12 8 0.1536 0.7500 0.1250 1
S S13 4 0.0000 0.0000 0.0000 1
O O14 4 0.0000 0.0000 0.5000 1
] | 1.901 | 0.006 | 0.444 | 0.0101 |
MP | Sr3(CoO3)2 | data_[Sr18Co12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.6009]
_cell_length_b [9.6009]
_cell_length_c [10.7068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3(CoO3)2]
_chemical_formula_sum '[Sr18 Co12 O36]'
_cell_volume [854.7061]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3694 0.7500 1
Co Co1 6 0.0000 -0.0000 0.5000 1
Co Co2 6 0.0000 0.0000 0.2500 1
O O3 36 0.0208 0.8541 0.3838 1
] | 1.306 | 0.0 | 0.3656 | 0.0 |
MP | Sb4Br2O5 | data_[Sb8Br4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7349]
_cell_length_b [5.2473]
_cell_length_c [13.8158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0880]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb4Br2O5]
_chemical_formula_sum '[Sb8 Br4 O10]'
_cell_volume [485.4942]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1731 0.7224 0.5495 1
Sb Sb1 4 0.1920 0.1069 0.7962 1
Br Br2 4 0.4914 0.7128 0.8815 1
O O3 4 0.0677 0.5071 0.4184 1
O O4 4 0.0704 0.6713 0.2093 1
O O5 2 0.0000 0.0000 0.5000 1
] | 2.376 | 0.0 | 0.4939 | 0.0 |
MP | La(C2N3)3 | data_[La4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.9608]
_cell_length_b [11.9865]
_cell_length_c [10.6584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La(C2N3)3]
_chemical_formula_sum '[La4 C24 N36]'
_cell_volume [1017.0515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2852 0.2500 1
C C1 16 0.1428 0.1461 0.5534 1
C C2 8 0.1419 0.4131 0.7500 1
N N3 16 0.2225 0.3615 0.0983 1
N N4 8 0.0000 0.1579 0.0044 1
N N5 8 0.2258 0.1309 0.2500 1
N N6 4 0.0000 0.4672 0.7500 1
] | 3.53 | 0.0 | 0.5873 | 0.0 |
MP | Hg3(SeF)2 | data_[Hg12Se8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I2_13]
_cell_length_a [8.6280]
_cell_length_b [8.6280]
_cell_length_c [8.6280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [199]
_chemical_formula_structural [Hg3(SeF)2]
_chemical_formula_sum '[Hg12 Se8 F8]'
_cell_volume [642.2795]
_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
[
Hg Hg0 12 0.0000 0.2500 0.9146 1
Se Se1 8 0.0398 0.5398 0.9602 1
F F2 8 0.2384 0.2384 0.2384 1
] | 1.975 | 0.0 | 0.4524 | 0.0 |
MP | Ba5Al3F19 | data_[Ba20Al12F76]
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 [I4/m]
_cell_length_a [14.8325]
_cell_length_b [14.8325]
_cell_length_c [7.5684]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Al3F19]
_chemical_formula_sum '[Ba20 Al12 F76]'
_cell_volume [1665.0655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0570 0.7853 0.5000 1
Ba Ba1 8 0.0845 0.2410 0.0000 1
Ba Ba2 4 0.0000 0.5000 0.2500 1
Al Al3 8 0.1585 0.6757 0.0000 1
Al Al4 4 0.0000 0.0000 0.2475 1
F F5 16 0.0495 0.1110 0.2592 1
F F6 16 0.0945 0.3014 0.3325 1
F F7 16 0.1117 0.7526 0.1662 1
F F8 8 0.0499 0.6178 0.0000 1
F F9 8 0.0794 0.6163 0.5000 1
F F10 8 0.2354 0.7640 0.5000 1
F F11 2 0.0000 0.0000 0.0000 1
F F12 2 0.0000 0.0000 0.5000 1
] | 6.9 | 0.006 | 0.7546 | 0.0101 |
MP | Mg5(AlSe4)2 | data_[Mg20Al8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.7606]
_cell_length_b [9.8603]
_cell_length_c [17.0738]
_cell_angle_alpha [85.8426]
_cell_angle_beta [88.0479]
_cell_angle_gamma [86.1957]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg5(AlSe4)2]
_chemical_formula_sum '[Mg20 Al8 Se32]'
_cell_volume [1634.5914]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0107 0.7030 0.1557 1
Mg Mg1 1 0.1031 0.0665 0.1660 1
Mg Mg2 1 0.1212 0.4631 0.9816 1
Mg Mg3 1 0.1252 0.9982 0.7014 1
Mg Mg4 1 0.4090 0.9855 0.2802 1
Mg Mg5 1 0.4316 0.1986 0.6058 1
Mg Mg6 1 0.4331 0.2925 0.1539 1
Mg Mg7 1 0.4478 0.5252 0.3527 1
Mg Mg8 1 0.4679 0.4991 0.7582 1
Mg Mg9 1 0.5001 0.9734 0.0095 1
Mg Mg10 1 0.5165 0.9586 0.8026 1
Mg Mg11 1 0.5627 0.5242 0.9677 1
Mg Mg12 1 0.5731 0.5307 0.5351 1
Mg Mg13 1 0.5986 0.9116 0.4833 1
Mg Mg14 1 0.8988 0.8707 0.2936 1
Mg Mg15 1 0.9184 0.4564 0.7630 1
Mg Mg16 1 0.9593 0.5301 0.2998 1
Mg Mg17 1 0.9607 0.5006 0.4920 1
Mg Mg18 1 0.9716 0.9872 0.9727 1
Mg Mg19 1 0.9747 0.7736 0.5902 1
Al Al20 1 0.1803 0.7407 0.3730 1
Al Al21 1 0.2017 0.7232 0.8519 1
Al Al22 1 0.2627 0.7402 0.5961 1
Al Al23 1 0.3375 0.6780 0.1175 1
Al Al24 1 0.6139 0.2024 0.8882 1
Al Al25 1 0.6926 0.2287 0.3616 1
Al Al26 1 0.7961 0.1439 0.6399 1
Al Al27 1 0.8252 0.2250 0.0967 1
Se Se28 1 0.0365 0.2215 0.0232 1
Se Se29 1 0.1324 0.9600 0.8518 1
Se Se30 1 0.1339 0.9903 0.3219 1
Se Se31 1 0.1551 0.7961 0.0393 1
Se Se32 1 0.1674 0.4821 0.3917 1
Se Se33 1 0.2250 0.4658 0.1274 1
Se Se34 1 0.2785 0.0125 0.5764 1
Se Se35 1 0.3369 0.5108 0.8991 1
Se Se36 1 0.3641 0.0528 0.1354 1
Se Se37 1 0.3667 0.7226 0.2556 1
Se Se38 1 0.3687 0.4560 0.6231 1
Se Se39 1 0.3811 0.7615 0.7452 1
Se Se40 1 0.3858 0.1289 0.8951 1
Se Se41 1 0.3880 0.7376 0.4571 1
Se Se42 1 0.4687 0.2825 0.3055 1
Se Se43 1 0.5609 0.7139 0.0605 1
Se Se44 1 0.5941 0.1766 0.7237 1
Se Se45 1 0.6105 0.2781 0.0333 1
Se Se46 1 0.6359 0.7427 0.6040 1
Se Se47 1 0.6599 0.9771 0.3390 1
Se Se48 1 0.6662 0.1598 0.5148 1
Se Se49 1 0.6892 0.4287 0.8419 1
Se Se50 1 0.7191 0.4744 0.4039 1
Se Se51 1 0.7283 0.9780 0.9128 1
Se Se52 1 0.7923 0.4146 0.1794 1
Se Se53 1 0.8170 0.5490 0.6228 1
Se Se54 1 0.8531 0.9820 0.1411 1
Se Se55 1 0.8795 0.9265 0.6924 1
Se Se56 1 0.9174 0.2632 0.2767 1
Se Se57 1 0.9479 0.7646 0.4422 1
Se Se58 1 0.9865 0.2910 0.6481 1
Se Se59 1 0.9872 0.6090 0.8675 1
] | 1.123 | 0.297 | 0.3364 | 0.2073 |
MP | KNaSmNbO5 | data_[K2Na2Sm2Nb2O10]
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
Sm 1.1700 1.8500 1.2290
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.7466]
_cell_length_b [5.7466]
_cell_length_c [8.3628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KNaSmNbO5]
_chemical_formula_sum '[K2 Na2 Sm2 Nb2 O10]'
_cell_volume [276.1712]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Na Na1 2 0.0000 0.5000 0.2413 1
Sm Sm2 2 0.0000 0.0000 0.5000 1
Nb Nb3 2 0.0000 0.5000 0.7406 1
O O4 8 0.2319 0.2681 0.6674 1
O O5 2 0.0000 0.5000 0.9646 1
] | 3.494 | 0.0 | 0.5848 | 0.0 |
MP | V2P2PbO10 | data_[V8P8Pb4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
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 [5.2834]
_cell_length_b [8.7872]
_cell_length_c [17.0559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0566]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V2P2PbO10]
_chemical_formula_sum '[V8 P8 Pb4 O40]'
_cell_volume [791.7130]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1455 0.1654 0.0686 1
V V1 4 0.4628 0.5369 0.8487 1
P P2 4 0.3575 0.7178 0.0184 1
P P3 4 0.3672 0.5886 0.3224 1
Pb Pb4 4 0.0483 0.7030 0.6797 1
O O5 4 0.1115 0.6811 0.5208 1
O O6 4 0.1365 0.5561 0.3752 1
O O7 4 0.1911 0.1702 0.6134 1
O O8 4 0.2133 0.0615 0.3148 1
O O9 4 0.3204 0.0090 0.7480 1
O O10 4 0.3369 0.6019 0.9520 1
O O11 4 0.3540 0.6405 0.1014 1
O O12 4 0.3689 0.7408 0.7984 1
O O13 4 0.3788 0.0411 0.1374 1
O O14 4 0.4020 0.1839 0.9873 1
] | 2.08 | 0.005 | 0.4639 | 0.0088 |
MP | Mg30NbFeO32 | data_[Mg30Nb1Fe1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5565]
_cell_length_b [8.5565]
_cell_length_c [8.5370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg30NbFeO32]
_chemical_formula_sum '[Mg30 Nb1 Fe1 O32]'
_cell_volume [625.0200]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.0000 0.2509 0.2498 1
Mg Mg1 8 0.2482 0.5000 0.2516 1
Mg Mg2 4 0.2478 0.2478 0.0000 1
Mg Mg3 4 0.2501 0.2501 0.5000 1
Mg Mg4 2 0.0000 0.5000 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.5000 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.5000 1
Nb Nb8 1 0.5000 0.5000 0.0000 1
Fe Fe9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2500 0.2500 0.2497 1
O O11 4 0.0000 0.2497 0.5000 1
O O12 4 0.0000 0.2547 0.0000 1
O O13 4 0.0000 0.5000 0.2520 1
O O14 4 0.2386 0.5000 0.0000 1
O O15 4 0.2487 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2519 1
O O17 2 0.5000 0.5000 0.2623 1
] | 0.318 | 0.072 | 0.1508 | 0.0722 |
MP | P2Pb3O8 | data_[P12Pb18O48]
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 [P-3]
_cell_length_a [9.9749]
_cell_length_b [9.9749]
_cell_length_c [14.6598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [P2Pb3O8]
_chemical_formula_sum '[P12 Pb18 O48]'
_cell_volume [1263.2059]
_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 6 0.0188 0.6260 0.3751 1
P P1 6 0.0206 0.6275 0.8763 1
Pb Pb2 6 0.0048 0.2610 0.3714 1
Pb Pb3 6 0.0097 0.7454 0.1271 1
Pb Pb4 2 0.3333 0.6667 0.0175 1
Pb Pb5 2 0.3333 0.6667 0.4879 1
Pb Pb6 2 0.3333 0.6667 0.7484 1
O O7 6 0.0713 0.7369 0.2914 1
O O8 6 0.0815 0.7343 0.4606 1
O O9 6 0.0817 0.7343 0.7899 1
O O10 6 0.0870 0.7366 0.9609 1
O O11 6 0.0936 0.5192 0.8745 1
O O12 6 0.0956 0.5221 0.3767 1
O O13 6 0.1577 0.4679 0.1226 1
O O14 6 0.1611 0.4787 0.6242 1
] | 3.21 | 0.009 | 0.5644 | 0.014 |
MP | CaPbI4 | data_[Ca4Pb4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0403]
_cell_length_b [14.6037]
_cell_length_c [9.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8468]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaPbI4]
_chemical_formula_sum '[Ca4 Pb4 I16]'
_cell_volume [1110.0371]
_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 0.4031 0.6271 0.3643 1
Pb Pb1 4 0.1089 0.1366 0.8509 1
I I2 4 0.0935 0.7466 0.8928 1
I I3 4 0.2611 0.0040 0.1060 1
I I4 4 0.2621 0.0023 0.6377 1
I I5 4 0.4304 0.2416 0.3930 1
] | 2.79 | 0.05 | 0.5311 | 0.0544 |
MP | TmSbPd | data_[Tm4Sb4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.6927]
_cell_length_b [6.6927]
_cell_length_c [6.6927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TmSbPd]
_chemical_formula_sum '[Tm4 Sb4 Pd4]'
_cell_volume [299.7743]
_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
[
Tm Tm0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
Pd Pd2 4 0.0000 0.0000 0.5000 1
] | 0.356 | 0.272 | 0.1631 | 0.1948 |
MP | RbHO | data_[Rb2H2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.2677]
_cell_length_b [4.2206]
_cell_length_c [5.9916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [RbHO]
_chemical_formula_sum '[Rb2 H2 O2]'
_cell_volume [103.4366]
_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 0.1625 0.2605 0.2837 1
H H1 2 0.4388 0.3911 0.9125 1
O O2 2 0.3421 0.2465 0.7822 1
] | 3.344 | 0.0 | 0.5742 | 0.0 |
MP | K4Sr2SnAs4 | data_[K24Sr12Sn6As24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [18.2985]
_cell_length_b [18.2985]
_cell_length_c [7.7654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [K4Sr2SnAs4]
_chemical_formula_sum '[K24 Sr12 Sn6 As24]'
_cell_volume [2251.7830]
_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
[
K K0 12 0.1823 0.5230 0.3107 1
K K1 6 0.0000 0.1335 0.2911 1
K K2 6 0.0000 0.4678 0.6196 1
Sr Sr3 12 0.1400 0.3298 0.6195 1
Sn Sn4 6 0.0000 0.3312 0.0018 1
As As5 12 0.1439 0.4620 0.8950 1
As As6 6 0.0000 0.1939 0.8806 1
As As7 6 0.0000 0.3170 0.3468 1
] | 0.538 | 0.0 | 0.2151 | 0.0 |
MP | FeTe3BrO7 | data_[Fe4Te12Br4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.2724]
_cell_length_b [7.5022]
_cell_length_c [11.0985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeTe3BrO7]
_chemical_formula_sum '[Fe4 Te12 Br4 O28]'
_cell_volume [881.8147]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1133 0.6300 0.0878 1
Te Te1 4 0.0978 0.5104 0.7677 1
Te Te2 4 0.2330 0.5259 0.4329 1
Te Te3 4 0.3674 0.1015 0.5728 1
Br Br4 4 0.4940 0.7122 0.6216 1
O O5 4 0.0395 0.5098 0.9118 1
O O6 4 0.0876 0.1081 0.8332 1
O O7 4 0.1301 0.7390 0.2609 1
O O8 4 0.1458 0.6420 0.5294 1
O O9 4 0.2636 0.0015 0.6585 1
O O10 4 0.2778 0.1715 0.0593 1
O O11 4 0.2783 0.0055 0.4053 1
] | 1.091 | 0.0 | 0.3309 | 0.0 |
MP | Li3Pr2(BO3)3 | data_[Li12Pr8B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pr 1.1300 1.8500 1.0600
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 [5.8856]
_cell_length_b [14.2775]
_cell_length_c [9.4688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Pr2(BO3)3]
_chemical_formula_sum '[Li12 Pr8 B12 O36]'
_cell_volume [731.3356]
_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 0.0515 0.6118 0.7081 1
Li Li1 4 0.4202 0.7149 0.7108 1
Li Li2 4 0.4250 0.1653 0.9966 1
Pr Pr3 4 0.0584 0.1640 0.1920 1
Pr Pr4 4 0.3468 0.5029 0.1589 1
B B5 4 0.1136 0.1772 0.5169 1
B B6 4 0.2639 0.5150 0.5138 1
B B7 4 0.3848 0.6635 0.9717 1
O O8 4 0.0425 0.0952 0.4306 1
O O9 4 0.0942 0.2375 0.9445 1
O O10 4 0.1574 0.5068 0.3548 1
O O11 4 0.2126 0.1697 0.6763 1
O O12 4 0.3097 0.6027 0.5808 1
O O13 4 0.3182 0.7422 0.8790 1
O O14 4 0.3230 0.0646 0.1058 1
O O15 4 0.3371 0.5747 0.9068 1
O O16 4 0.4952 0.6688 0.1308 1
] | 4.756 | 0.0 | 0.6606 | 0.0 |
MP | MnInF3 | data_[Mn3In3F9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0921]
_cell_length_b [6.0921]
_cell_length_c [7.4537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnInF3]
_chemical_formula_sum '[Mn3 In3 F9]'
_cell_volume [239.5740]
_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
[
Mn Mn0 3 0.0000 0.0000 0.5118 1
In In1 3 0.0000 0.0000 0.0073 1
F F2 9 0.1681 0.3362 0.3487 1
] | 0.001 | 0.032 | 0.0017 | 0.0383 |
MP | Cs3FeMo4O15 | data_[Cs12Fe4Mo16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Fe 1.8300 1.4000 0.8525
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.7703]
_cell_length_b [10.3227]
_cell_length_c [18.9987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.3309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs3FeMo4O15]
_chemical_formula_sum '[Cs12 Fe4 Mo16 O60]'
_cell_volume [1835.4926]
_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 0.1947 0.6230 0.6856 1
Cs Cs1 4 0.3047 0.1125 0.8178 1
Cs Cs2 4 0.3176 0.1798 0.0600 1
Fe Fe3 2 0.0000 0.0000 0.5000 1
Fe Fe4 2 0.5000 0.0000 0.5000 1
Mo Mo5 4 0.0235 0.7046 0.4316 1
Mo Mo6 4 0.1013 0.0206 0.3591 1
Mo Mo7 4 0.3361 0.7290 0.4431 1
Mo Mo8 4 0.3805 0.5650 0.1234 1
O O9 4 0.0110 0.5208 0.7480 1
O O10 4 0.0165 0.0246 0.6111 1
O O11 4 0.0300 0.6956 0.0139 1
O O12 4 0.0892 0.5530 0.4807 1
O O13 4 0.1212 0.1893 0.3690 1
O O14 4 0.1298 0.7455 0.8917 1
O O15 4 0.1573 0.1828 0.1600 1
O O16 4 0.2137 0.0265 0.5675 1
O O17 4 0.2899 0.5467 0.9261 1
O O18 4 0.3129 0.7026 0.3439 1
O O19 4 0.3467 0.7242 0.0776 1
O O20 4 0.3700 0.5731 0.4876 1
O O21 4 0.4609 0.5738 0.2374 1
O O22 4 0.4841 0.1936 0.4858 1
O O23 4 0.4987 0.5181 0.8914 1
] | 2.363 | 0.084 | 0.4926 | 0.0813 |
MP | NaAsO3 | data_[Na6As6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4572]
_cell_length_b [7.6152]
_cell_length_c [8.2612]
_cell_angle_alpha [103.7872]
_cell_angle_beta [92.6379]
_cell_angle_gamma [90.3219]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaAsO3]
_chemical_formula_sum '[Na6 As6 O18]'
_cell_volume [455.0661]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0176 0.7464 0.4884 1
Na Na1 2 0.2441 0.4248 0.2032 1
Na Na2 2 0.2529 0.9422 0.2216 1
As As3 2 0.2222 0.0470 0.8287 1
As As4 2 0.2268 0.6218 0.8261 1
As As5 2 0.4491 0.2790 0.6137 1
O O6 2 0.0473 0.0436 0.6928 1
O O7 2 0.0495 0.5547 0.6922 1
O O8 2 0.2056 0.1333 0.0331 1
O O9 2 0.2159 0.6338 0.0292 1
O O10 2 0.2980 0.2326 0.4530 1
O O11 2 0.3206 0.8287 0.7970 1
O O12 2 0.3285 0.7296 0.4039 1
O O13 2 0.4195 0.1418 0.7619 1
O O14 2 0.4251 0.5008 0.7477 1
] | 2.863 | 0.0 | 0.5372 | 0.0 |
MP | AlBiO3 | data_[Al1Bi1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7872]
_cell_length_b [3.7872]
_cell_length_c [3.7872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AlBiO3]
_chemical_formula_sum '[Al1 Bi1 O3]'
_cell_volume [54.3191]
_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
[
Al Al0 1 0.5000 0.5000 0.5000 1
Bi Bi1 1 0.0000 0.0000 0.0000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.586 | 0.122 | 0.4052 | 0.108 |
MP | La2Ga4O9 | data_[La4Ga8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.8030]
_cell_length_b [8.7739]
_cell_length_c [5.9729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [La2Ga4O9]
_chemical_formula_sum '[La4 Ga8 O18]'
_cell_volume [408.9224]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1545 0.1849 0.0000 1
Ga Ga1 4 0.0000 0.5000 0.2564 1
Ga Ga2 4 0.1386 0.8337 0.5000 1
O O3 8 0.1022 0.7216 0.2378 1
O O4 4 0.1433 0.4222 0.5000 1
O O5 4 0.1633 0.4515 0.0000 1
O O6 2 0.0000 0.0000 0.5000 1
] | 2.971 | 0.088 | 0.5459 | 0.0842 |
MP | K4Pb9 | data_[K16Pb36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.8255]
_cell_length_b [13.4687]
_cell_length_c [16.2005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [K4Pb9]
_chemical_formula_sum '[K16 Pb36]'
_cell_volume [2087.3285]
_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 0.0523 0.5032 0.3702 1
K K1 4 0.3247 0.0975 0.9090 1
K K2 4 0.3811 0.0732 0.2129 1
K K3 2 0.1143 0.7500 0.2030 1
K K4 2 0.2609 0.7500 0.5679 1
Pb Pb5 4 0.0003 0.5572 0.8777 1
Pb Pb6 4 0.2336 0.6329 0.7818 1
Pb Pb7 4 0.2463 0.6319 0.0290 1
Pb Pb8 4 0.3082 0.0624 0.6230 1
Pb Pb9 4 0.3843 0.6300 0.3781 1
Pb Pb10 4 0.3885 0.1313 0.4491 1
Pb Pb11 2 0.0652 0.2500 0.0290 1
Pb Pb12 2 0.0665 0.2500 0.2464 1
Pb Pb13 2 0.1313 0.2500 0.4938 1
Pb Pb14 2 0.1711 0.2500 0.6926 1
Pb Pb15 2 0.4402 0.7500 0.9283 1
Pb Pb16 2 0.4972 0.2500 0.7608 1
] | 0.369 | 0.007 | 0.1672 | 0.0115 |
MP | LiAuS | data_[Li16Au16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [9.0473]
_cell_length_b [9.1307]
_cell_length_c [11.3602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [LiAuS]
_chemical_formula_sum '[Li16 Au16 S16]'
_cell_volume [938.4422]
_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
[
Li Li0 16 0.0000 0.0000 0.1490 1
Au Au1 16 0.1250 0.1250 0.6250 1
S S2 16 0.0379 0.2500 0.2500 1
] | 1.58 | 0.0 | 0.4044 | 0.0 |
MP | K9FeS7 | data_[K36Fe4S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.8013]
_cell_length_b [7.9575]
_cell_length_c [23.9645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9380]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K9FeS7]
_chemical_formula_sum '[K36 Fe4 S28]'
_cell_volume [2007.4780]
_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 0.0100 0.5950 0.7735 1
K K1 4 0.1147 0.6403 0.9474 1
K K2 4 0.1642 0.5347 0.5634 1
K K3 4 0.2270 0.0496 0.5870 1
K K4 4 0.2622 0.0603 0.2188 1
K K5 4 0.2930 0.5641 0.2939 1
K K6 4 0.3528 0.0789 0.9539 1
K K7 4 0.4229 0.5562 0.9204 1
K K8 4 0.4549 0.7411 0.1651 1
Fe Fe9 4 0.0540 0.2007 0.8721 1
S S10 4 0.0441 0.5856 0.3544 1
S S11 4 0.0854 0.2425 0.4688 1
S S12 4 0.1413 0.6972 0.1758 1
S S13 4 0.2183 0.1910 0.3358 1
S S14 4 0.3760 0.7318 0.0303 1
S S15 4 0.4347 0.1467 0.1321 1
S S16 4 0.4697 0.1620 0.6972 1
] | 0.084 | 0.101 | 0.0563 | 0.0936 |
MP | Gd3SbO7 | data_[Gd12Sb4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5810]
_cell_length_b [10.7110]
_cell_length_c [7.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Gd3SbO7]
_chemical_formula_sum '[Gd12 Sb4 O28]'
_cell_volume [617.4857]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 8 0.2346 0.2343 0.7480 1
Gd Gd1 4 0.0115 0.5000 0.5000 1
Sb Sb2 4 0.0007 0.0000 0.0000 1
O O3 8 0.1892 0.1258 0.4680 1
O O4 8 0.1988 0.1226 0.0275 1
O O5 4 0.0000 0.0670 0.7500 1
O O6 4 0.0000 0.3629 0.7500 1
O O7 4 0.0000 0.3710 0.2500 1
] | 2.541 | 0.0 | 0.5093 | 0.0 |
MP | Na9V14O35 | data_[Na18V28O70]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [15.3636]
_cell_length_b [5.2218]
_cell_length_c [21.0516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0722]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Na9V14O35]
_chemical_formula_sum '[Na18 V28 O70]'
_cell_volume [1596.1655]
_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 0.1334 0.3674 0.4225 1
Na Na1 4 0.2174 0.3873 0.1978 1
Na Na2 4 0.3493 0.3783 0.3838 1
Na Na3 4 0.4310 0.3719 0.1515 1
Na Na4 2 0.0000 0.4096 0.2500 1
V V5 4 0.0643 0.0820 0.6514 1
V V6 4 0.0911 0.1114 0.0204 1
V V7 4 0.1440 0.0739 0.8179 1
V V8 4 0.2761 0.1009 0.6069 1
V V9 4 0.3003 0.1000 0.9761 1
V V10 4 0.4028 0.1460 0.7686 1
V V11 4 0.4882 0.1004 0.5651 1
O O12 4 0.0081 0.0394 0.4416 1
O O13 4 0.0416 0.0516 0.3266 1
O O14 4 0.0645 0.3996 0.6576 1
O O15 4 0.0982 0.4192 0.0086 1
O O16 4 0.1382 0.3943 0.8206 1
O O17 4 0.1469 0.0372 0.2389 1
O O18 4 0.1614 0.0353 0.1148 1
O O19 4 0.2022 0.0334 0.5102 1
O O20 4 0.2363 0.0481 0.3857 1
O O21 4 0.2888 0.4132 0.6232 1
O O22 4 0.2906 0.4135 0.9628 1
O O23 4 0.3348 0.3770 0.7809 1
O O24 4 0.3471 0.0469 0.1989 1
O O25 4 0.3720 0.0341 0.0727 1
O O26 4 0.4165 0.0400 0.4685 1
O O27 4 0.4470 0.0448 0.3407 1
O O28 4 0.4997 0.4133 0.9187 1
O O29 2 0.5000 0.3067 0.7500 1
] | 0.493 | 0.013 | 0.2031 | 0.0188 |
MP | Nb2CoO6 | data_[Nb4Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8294]
_cell_length_b [4.8294]
_cell_length_c [9.2114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Nb2CoO6]
_chemical_formula_sum '[Nb4 Co2 O12]'
_cell_volume [214.8370]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.1694 1
Co Co1 2 0.0000 0.0000 0.5000 1
O O2 8 0.2037 0.2037 0.3250 1
O O3 4 0.1901 0.1901 0.0000 1
] | 1.959 | 0.022 | 0.4506 | 0.0285 |
MP | BCl3 | data_[B2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.4778]
_cell_length_b [6.4778]
_cell_length_c [7.6559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [BCl3]
_chemical_formula_sum '[B2 Cl6]'
_cell_volume [278.2144]
_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
[
B B0 2 0.3333 0.6667 0.2500 1
Cl Cl1 6 0.0688 0.3932 0.2500 1
] | 4.713 | 0.0 | 0.6584 | 0.0 |
MP | GdWClO4 | data_[Gd4W4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [C2/m]
_cell_length_a [10.4560]
_cell_length_b [7.4497]
_cell_length_c [7.0401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4825]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GdWClO4]
_chemical_formula_sum '[Gd4 W4 Cl4 O16]'
_cell_volume [523.0517]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2217 0.0000 0.1178 1
W W1 4 0.1373 0.5000 0.2674 1
Cl Cl2 4 0.0120 0.0000 0.7690 1
O O3 8 0.1988 0.3098 0.1548 1
O O4 4 0.0435 0.5000 0.8007 1
O O5 4 0.2066 0.5000 0.5338 1
] | 2.547 | 0.01 | 0.5099 | 0.0152 |
MP | HoTa7O19 | data_[Ho2Ta14O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [6.2636]
_cell_length_b [6.2636]
_cell_length_c [20.0930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [HoTa7O19]
_chemical_formula_sum '[Ho2 Ta14 O38]'
_cell_volume [682.6921]
_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
[
Ho Ho0 2 0.6667 0.3333 0.0000 1
Ta Ta1 12 0.3334 0.0271 0.6554 1
Ta Ta2 2 0.0000 0.0000 0.0000 1
O O3 12 0.0862 0.4192 0.1532 1
O O4 12 0.2898 0.0508 0.5554 1
O O5 6 0.3760 0.0828 0.7500 1
O O6 4 0.0000 0.0000 0.1663 1
O O7 4 0.6667 0.3333 0.1307 1
] | 3.16 | 0.018 | 0.5606 | 0.0243 |
MP | Ba3Fe2(Ge2O7)2 | data_[Ba6Fe4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [15.0412]
_cell_length_b [8.6206]
_cell_length_c [5.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ba3Fe2(Ge2O7)2]
_chemical_formula_sum '[Ba6 Fe4 Ge8 O28]'
_cell_volume [693.5098]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2071 0.2109 0.9958 1
Ba Ba1 2 0.0000 0.5749 0.0000 1
Fe Fe2 2 0.0000 0.0030 0.0000 1
Fe Fe3 2 0.0000 0.2362 0.5000 1
Ge Ge4 4 0.1233 0.8783 0.4937 1
Ge Ge5 4 0.1667 0.5010 0.5085 1
O O6 4 0.0531 0.8312 0.2415 1
O O7 4 0.0601 0.1559 0.2249 1
O O8 4 0.0862 0.3849 0.6575 1
O O9 4 0.1073 0.0007 0.7495 1
O O10 4 0.1530 0.6917 0.6457 1
O O11 4 0.1682 0.5025 0.1860 1
O O12 4 0.2292 0.9358 0.3501 1
] | 0.397 | 0.006 | 0.1757 | 0.0101 |
MP | BiP4HO12 | data_[Bi2P8H2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2481]
_cell_length_b [8.7766]
_cell_length_c [8.9948]
_cell_angle_alpha [99.5519]
_cell_angle_beta [112.1068]
_cell_angle_gamma [106.4893]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiP4HO12]
_chemical_formula_sum '[Bi2 P8 H2 O24]'
_cell_volume [483.7674]
_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
[
Bi Bi0 2 0.0959 0.2674 0.2602 1
P P1 2 0.0719 0.3800 0.6589 1
P P2 2 0.2055 0.1865 0.8926 1
P P3 2 0.3875 0.7082 0.4189 1
P P4 2 0.4258 0.8667 0.1553 1
H H5 2 0.4952 0.8666 0.7424 1
O O6 2 0.0488 0.0234 0.7603 1
O O7 2 0.1044 0.5610 0.7005 1
O O8 2 0.1620 0.3422 0.8370 1
O O9 2 0.1629 0.3119 0.5505 1
O O10 2 0.1824 0.7377 0.4262 1
O O11 2 0.1937 0.7943 0.0340 1
O O12 2 0.2370 0.2138 0.0705 1
O O13 2 0.3273 0.5375 0.3060 1
O O14 2 0.4431 0.2351 0.3999 1
O O15 2 0.4454 0.2248 0.9048 1
O O16 2 0.4496 0.9434 0.8054 1
O O17 2 0.4684 0.8484 0.3380 1
] | 4.989 | 0.0 | 0.6726 | 0.0 |
MP | Li4Mn(PO4)2 | data_[Li4Mn1P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0335]
_cell_length_b [5.2451]
_cell_length_c [6.2327]
_cell_angle_alpha [93.7010]
_cell_angle_beta [94.2585]
_cell_angle_gamma [97.8797]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn(PO4)2]
_chemical_formula_sum '[Li4 Mn1 P2 O8]'
_cell_volume [162.0827]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.1536 0.2939 0.5120 1
Li Li1 2 0.3621 0.6215 0.2094 1
Mn Mn2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3664 0.8186 0.7300 1
O O4 2 0.2276 0.6910 0.9206 1
O O5 2 0.2419 0.6750 0.5128 1
O O6 2 0.3012 0.1027 0.7427 1
O O7 2 0.3266 0.2006 0.2449 1
] | 4.27 | 0.055 | 0.6339 | 0.0585 |
MP | Li2Fe3(P2O7)2 | data_[Li4Fe6P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2936]
_cell_length_b [6.6091]
_cell_length_c [16.0316]
_cell_angle_alpha [81.5499]
_cell_angle_beta [82.3773]
_cell_angle_gamma [72.0189]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Fe3(P2O7)2]
_chemical_formula_sum '[Li4 Fe6 P8 O28]'
_cell_volume [525.4217]
_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 0.0681 0.2335 0.9910 1
Li Li1 2 0.3626 0.6964 0.1204 1
Fe Fe2 2 0.0350 0.6240 0.8121 1
Fe Fe3 2 0.1624 0.2882 0.5761 1
Fe Fe4 2 0.2531 0.9707 0.3332 1
P P5 2 0.1657 0.0934 0.7884 1
P P6 2 0.2810 0.7820 0.5384 1
P P7 2 0.3685 0.4425 0.3184 1
P P8 2 0.4365 0.7520 0.9254 1
O O9 2 0.0229 0.2843 0.8397 1
O O10 2 0.0294 0.0325 0.2211 1
O O11 2 0.1069 0.9753 0.5813 1
O O12 2 0.1366 0.6158 0.5343 1
O O13 2 0.1807 0.6598 0.3406 1
O O14 2 0.2161 0.3033 0.2904 1
O O15 2 0.2562 0.3287 0.0768 1
O O16 2 0.2922 0.8571 0.0048 1
O O17 2 0.3148 0.5792 0.9095 1
O O18 2 0.3295 0.1423 0.7064 1
O O19 2 0.3938 0.9392 0.8465 1
O O20 2 0.3975 0.5310 0.7425 1
O O21 2 0.4256 0.8412 0.4518 1
O O22 2 0.4636 0.3206 0.4084 1
] | 3.763 | 0.027 | 0.6028 | 0.0335 |
MP | Ba2AsBr | data_[Ba4As2Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.3102]
_cell_length_b [12.7458]
_cell_length_c [17.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba2AsBr]
_chemical_formula_sum '[Ba4 As2 Br2]'
_cell_volume [2822.0763]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2340 0.0000 0.0000 1
As As1 2 0.0000 0.0000 0.0000 1
Br Br2 2 0.0000 0.5000 0.5000 1
] | 0.724 | 1.157 | 0.2596 | 0.4934 |
MP | Li2CrCo3O8 | data_[Li24Cr12Co36O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [11.5549]
_cell_length_b [11.5549]
_cell_length_c [14.0709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Li2CrCo3O8]
_chemical_formula_sum '[Li24 Cr12 Co36 O96]'
_cell_volume [1626.9932]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 18 0.0009 0.5005 0.1247 1
Li Li1 6 0.0000 0.0000 0.8769 1
Cr Cr2 9 0.0000 0.7496 -0.0000 1
Cr Cr3 3 0.0000 0.0000 0.5000 1
Co Co4 18 0.0816 0.1668 0.6691 1
Co Co5 9 0.0000 0.2547 0.0000 1
Co Co6 9 0.0000 0.4944 0.5000 1
O O7 18 0.0037 0.4961 0.2633 1
O O8 18 0.0156 0.2598 0.7462 1
O O9 18 0.0210 0.7648 0.7495 1
O O10 18 0.0704 0.9237 0.4123 1
O O11 18 0.0825 0.1872 0.9207 1
O O12 6 0.0000 0.0000 0.2630 1
] | 0.561 | 0.014 | 0.221 | 0.0199 |
MP | Na4UCr3O14 | data_[Na8U2Cr6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3349]
_cell_length_b [8.6444]
_cell_length_c [11.6313]
_cell_angle_alpha [80.0717]
_cell_angle_beta [78.7431]
_cell_angle_gamma [69.0800]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na4UCr3O14]
_chemical_formula_sum '[Na8 U2 Cr6 O28]'
_cell_volume [671.3693]
_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 0.0440 0.9085 0.6739 1
Na Na1 2 0.2227 0.4639 0.2123 1
Na Na2 2 0.2638 0.2208 0.5154 1
Na Na3 2 0.3392 0.8510 0.0439 1
U U4 2 0.3189 0.3811 0.7668 1
Cr Cr5 2 0.0165 0.2656 0.0451 1
Cr Cr6 2 0.2539 0.6610 0.4746 1
Cr Cr7 2 0.4824 0.0777 0.2588 1
O O8 2 0.0482 0.0761 0.1129 1
O O9 2 0.0578 0.5979 0.8516 1
O O10 2 0.0646 0.8303 0.4495 1
O O11 2 0.1303 0.3331 0.7115 1
O O12 2 0.1482 0.6843 0.0436 1
O O13 2 0.2309 0.5048 0.4235 1
O O14 2 0.2318 0.2733 0.9653 1
O O15 2 0.2527 0.1662 0.3229 1
O O16 2 0.2557 0.6230 0.6221 1
O O17 2 0.3654 0.9665 0.6431 1
O O18 2 0.4666 0.7872 0.8488 1
O O19 2 0.4669 0.6935 0.4076 1
O O20 2 0.4861 0.5803 0.1774 1
O O21 2 0.4976 0.0981 0.7995 1
] | 2.033 | 0.0 | 0.4588 | 0.0 |
MP | MgSi(HO2)2 | data_[Mg1Si1H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.3351]
_cell_length_b [2.8596]
_cell_length_c [4.8011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3420]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgSi(HO2)2]
_chemical_formula_sum '[Mg1 Si1 H2 O4]'
_cell_volume [59.4164]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.5004 0.5000 0.4754 1
Si Si1 1 0.0010 0.0000 0.0025 1
H H2 1 0.4654 0.5000 0.9715 1
H H3 1 0.9785 0.0000 0.5169 1
O O4 1 0.2237 0.0000 0.3091 1
O O5 1 0.2481 0.5000 0.8594 1
O O6 1 0.7719 0.5000 0.1064 1
O O7 1 0.8026 0.0000 0.6586 1
] | 5.154 | 0.152 | 0.6807 | 0.1274 |
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