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 | Li4MnCo3(PO4)4 | data_[Li4Mn1Co3P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7599]
_cell_length_b [6.0153]
_cell_length_c [10.3518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li4MnCo3(PO4)4]
_chemical_formula_sum '[Li4 Mn1 Co3 P4 O16]'
_cell_volume [296.3963]
_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 0.5004 0.2511 0.5008 1
Li Li1 2 0.9996 0.2504 0.9987 1
Mn Mn2 1 0.0265 0.0000 0.2802 1
Co Co3 1 0.4773 0.0000 0.7799 1
Co Co4 1 0.5230 0.5000 0.2189 1
Co Co5 1 0.9743 0.5000 0.7211 1
P P6 1 0.0897 0.5000 0.4073 1
P P7 1 0.4123 0.5000 0.9058 1
P P8 1 0.5842 0.0000 0.0911 1
P P9 1 0.9136 0.0000 0.5961 1
O O10 2 0.2310 0.2978 0.3370 1
O O11 2 0.2744 0.2950 0.8350 1
O O12 2 0.7183 0.2060 0.1620 1
O O13 2 0.7772 0.2053 0.6668 1
O O14 1 0.2062 0.5000 0.5478 1
O O15 1 0.2369 0.0000 0.5988 1
O O16 1 0.2621 0.0000 0.0942 1
O O17 1 0.2923 0.5000 0.0454 1
O O18 1 0.7078 0.0000 0.9521 1
O O19 1 0.7352 0.5000 0.9017 1
O O20 1 0.7671 0.5000 0.4013 1
O O21 1 0.7898 0.0000 0.4575 1
] | 2.409 | 0.026 | 0.497 | 0.0325 |
MP | Cu4IBr3 | data_[Cu12I3Br9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8806]
_cell_length_b [3.8806]
_cell_length_c [37.6871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cu4IBr3]
_chemical_formula_sum '[Cu12 I3 Br9]'
_cell_volume [491.4902]
_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
[
Cu Cu0 6 0.0000 0.0000 0.1240 1
Cu Cu1 6 0.0000 0.0000 0.3749 1
I I2 3 -0.0000 -0.0000 0.5000 1
Br Br3 6 0.0000 0.0000 0.2519 1
Br Br4 3 0.0000 0.0000 0.0000 1
] | 0.047 | 0.206 | 0.0359 | 0.1594 |
MP | NaLaMgWO6 | data_[Na4La4Mg4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8840]
_cell_length_b [7.9691]
_cell_length_c [7.9584]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0655]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaLaMgWO6]
_chemical_formula_sum '[Na4 La4 Mg4 W4 O24]'
_cell_volume [500.0125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2469 0.5000 1
La La1 4 0.0000 0.2462 0.0000 1
Mg Mg2 4 0.2481 0.5000 0.7438 1
W W3 4 0.2484 0.0000 0.7381 1
O O4 8 0.2486 0.2578 0.2289 1
O O5 4 0.0088 0.0000 0.7065 1
O O6 4 0.0093 0.5000 0.1880 1
O O7 4 0.1932 0.0000 0.9942 1
O O8 4 0.1977 0.5000 0.4897 1
] | 3.489 | 0.001 | 0.5844 | 0.0024 |
MP | Ba2SrV2O8 | data_[Ba6Sr3V6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8480]
_cell_length_b [5.8480]
_cell_length_c [21.1592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2SrV2O8]
_chemical_formula_sum '[Ba6 Sr3 V6 O24]'
_cell_volume [626.6724]
_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 0.0002 1
Ba Ba1 3 0.0000 0.0000 0.2039 1
Sr Sr2 3 0.0000 0.0000 0.7950 1
V V3 3 0.0000 0.0000 0.4081 1
V V4 3 0.0000 0.0000 0.5927 1
O O5 9 0.0090 0.5045 0.2307 1
O O6 9 0.1704 0.3408 0.1020 1
O O7 3 0.0000 0.0000 0.3266 1
O O8 3 0.0000 0.0000 0.6753 1
] | 3.72 | 0.01 | 0.6 | 0.0152 |
MP | BaNdInO4 | data_[Ba4Nd4In4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2368]
_cell_length_b [6.1282]
_cell_length_c [8.3685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaNdInO4]
_chemical_formula_sum '[Ba4 Nd4 In4 O16]'
_cell_volume [460.8009]
_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 0.1466 0.7483 0.0312 1
Nd Nd1 4 0.4527 0.2460 0.6068 1
In In2 4 0.1690 0.2443 0.2935 1
O O3 4 0.0123 0.5111 0.2285 1
O O4 4 0.1841 0.1948 0.0475 1
O O5 4 0.3523 0.5061 0.8740 1
O O6 4 0.3878 0.0438 0.8300 1
] | 2.571 | 0.005 | 0.512 | 0.0088 |
MP | ScNiBi | data_[Sc4Ni4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2559]
_cell_length_b [6.2559]
_cell_length_c [6.2559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScNiBi]
_chemical_formula_sum '[Sc4 Ni4 Bi4]'
_cell_volume [244.8313]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.2500 0.2500 0.7500 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
] | 0.187 | 0.0 | 0.103 | 0.0 |
MP | RbH2SNO3 | data_[Rb8H16S8N8O24]
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
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 [Pbca]
_cell_length_a [7.5490]
_cell_length_b [7.9545]
_cell_length_c [14.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [RbH2SNO3]
_chemical_formula_sum '[Rb8 H16 S8 N8 O24]'
_cell_volume [889.7325]
_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
[
Rb Rb0 8 0.1306 0.6421 0.0827 1
H H1 8 0.0741 0.0266 0.2247 1
H H2 8 0.0905 0.1020 0.8086 1
S S3 8 0.1235 0.6565 0.3630 1
N N4 8 0.0035 0.0093 0.8292 1
O O5 8 0.0075 0.2142 0.6133 1
O O6 8 0.2262 0.5960 0.4407 1
O O7 8 0.2395 0.7079 0.2869 1
] | 5.425 | 0.055 | 0.6936 | 0.0585 |
MP | CeTh2O6 | data_[Ce2Th4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.9404]
_cell_length_b [5.5668]
_cell_length_c [11.8051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CeTh2O6]
_chemical_formula_sum '[Ce2 Th4 O12]'
_cell_volume [258.9505]
_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
[
Ce Ce0 2 0.0000 0.5000 0.5000 1
Th Th1 4 0.0000 0.5000 0.1653 1
O O2 8 0.0000 0.2529 0.3351 1
O O3 4 0.0000 0.2456 0.0000 1
] | 1.835 | 0.006 | 0.4363 | 0.0101 |
MP | VNi3Sn2(PO4)6 | data_[V3Ni9Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6755]
_cell_length_b [8.6755]
_cell_length_c [20.4950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [VNi3Sn2(PO4)6]
_chemical_formula_sum '[V3 Ni9 Sn6 P18 O72]'
_cell_volume [1335.8842]
_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
[
V V0 3 0.0000 0.0000 0.1474 1
Ni Ni1 3 0.0000 0.0000 0.3539 1
Ni Ni2 3 0.0000 0.0000 0.6478 1
Ni Ni3 3 0.0000 0.0000 0.8515 1
Sn Sn4 3 0.0000 0.0000 0.4985 1
Sn Sn5 3 0.0000 0.0000 0.9978 1
P P6 9 0.0009 0.2951 0.2510 1
P P7 9 0.0397 0.6674 0.4174 1
O O8 9 0.0038 0.8286 0.4264 1
O O9 9 0.0081 0.1779 0.9253 1
O O10 9 0.0110 0.7996 0.8132 1
O O11 9 0.0114 0.2081 0.3119 1
O O12 9 0.1265 0.6683 0.3541 1
O O13 9 0.1475 0.4677 0.8551 1
O O14 9 0.1666 0.4836 0.2368 1
O O15 9 0.1698 0.6751 0.7431 1
] | 1.499 | 0.099 | 0.3935 | 0.0922 |
MP | Co3C10ClO9 | data_[Co6C20Cl2O18]
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
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 [8.1426]
_cell_length_b [8.9946]
_cell_length_c [12.5499]
_cell_angle_alpha [86.7705]
_cell_angle_beta [82.6012]
_cell_angle_gamma [67.9922]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Co3C10ClO9]
_chemical_formula_sum '[Co6 C20 Cl2 O18]'
_cell_volume [845.0441]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.1391 0.3726 0.7514 1
Co Co1 2 0.3328 0.0855 0.7307 1
Co Co2 2 0.4338 0.2691 0.8199 1
C C3 2 0.0004 0.3834 0.6523 1
C C4 2 0.0009 0.3639 0.8742 1
C C5 2 0.1172 0.5750 0.7402 1
C C6 2 0.2265 0.0441 0.6289 1
C C7 2 0.2471 0.0019 0.8494 1
C C8 2 0.3374 0.8490 0.1989 1
C C9 2 0.3644 0.2328 0.9580 1
C C10 2 0.3704 0.2721 0.6800 1
C C11 2 0.4585 0.0671 0.3053 1
C C12 2 0.4639 0.4518 0.8254 1
Cl Cl13 2 0.4668 0.3166 0.5594 1
O O14 2 0.0919 0.6372 0.0480 1
O O15 2 0.0939 0.6041 0.4121 1
O O16 2 0.1024 0.7079 0.7298 1
O O17 2 0.1616 0.0126 0.5611 1
O O18 2 0.1851 0.9205 0.2119 1
O O19 2 0.1970 0.9444 0.9249 1
O O20 2 0.3229 0.2103 0.0473 1
O O21 2 0.3244 0.1702 0.3309 1
O O22 2 0.4915 0.5686 0.8293 1
] | 2.115 | 0.463 | 0.4676 | 0.2811 |
MP | Na5TlSn3 | data_[Na20Tl4Sn12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2844]
_cell_length_b [13.7834]
_cell_length_c [11.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na5TlSn3]
_chemical_formula_sum '[Na20 Tl4 Sn12]'
_cell_volume [1115.6278]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0400 0.5885 0.3454 1
Na Na1 4 0.0569 0.6871 0.0350 1
Na Na2 4 0.3447 0.0534 0.6635 1
Na Na3 4 0.3675 0.1080 0.0253 1
Na Na4 4 0.4460 0.1861 0.3708 1
Tl Tl5 4 0.2207 0.5221 0.8885 1
Sn Sn6 4 0.0620 0.1720 0.7775 1
Sn Sn7 4 0.2624 0.5937 0.6308 1
Sn Sn8 4 0.3405 0.7351 0.8315 1
] | 0.051 | 0.0 | 0.0383 | 0.0 |
MP | Mg3(SiO3)4 | data_[Mg3Si4O12]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3304]
_cell_length_b [5.3823]
_cell_length_c [9.6850]
_cell_angle_alpha [81.4915]
_cell_angle_beta [85.8658]
_cell_angle_gamma [60.4196]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mg3(SiO3)4]
_chemical_formula_sum '[Mg3 Si4 O12]'
_cell_volume [238.9821]
_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 2 0.3224 0.8551 0.9999 1
Mg Mg1 1 0.0000 0.5000 0.0000 1
Si Si2 2 0.0045 0.2454 0.7089 1
Si Si3 2 0.3274 0.0899 0.2911 1
O O4 2 0.0069 0.1976 0.8812 1
O O5 2 0.1453 0.4076 0.3459 1
O O6 2 0.1769 0.8920 0.3478 1
O O7 2 0.3267 0.1347 0.1188 1
O O8 2 0.3381 0.0778 0.6526 1
O O9 2 0.3526 0.5228 0.9130 1
] | 0.0 | 0.118 | 0.0 | 0.1053 |
MP | LiMnP2O7 | data_[Li4Mn4P8O28]
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 [6.3250]
_cell_length_b [9.3797]
_cell_length_c [10.6745]
_cell_angle_alpha [66.7384]
_cell_angle_beta [86.6738]
_cell_angle_gamma [71.6084]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMnP2O7]
_chemical_formula_sum '[Li4 Mn4 P8 O28]'
_cell_volume [550.4734]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0726 0.8583 0.4742 1
Li Li1 1 0.4625 0.4966 0.0227 1
Li Li2 1 0.6242 0.9383 0.5945 1
Li Li3 1 0.9726 0.1968 0.5019 1
Mn Mn4 1 0.2621 0.0894 0.7871 1
Mn Mn5 1 0.3626 0.4808 0.7537 1
Mn Mn6 1 0.6421 0.5107 0.2564 1
Mn Mn7 1 0.7306 0.8991 0.2167 1
P P8 1 0.0634 0.8028 0.7851 1
P P9 1 0.1236 0.5539 0.3071 1
P P10 1 0.3053 0.1889 0.0497 1
P P11 1 0.4312 0.2976 0.5479 1
P P12 1 0.5809 0.7001 0.4622 1
P P13 1 0.6853 0.7963 0.9565 1
P P14 1 0.8805 0.4354 0.7010 1
P P15 1 0.9186 0.1827 0.2204 1
O O16 1 0.0131 0.7299 0.2957 1
O O17 1 0.0218 0.0991 0.3665 1
O O18 1 0.0477 0.5065 0.7319 1
O O19 1 0.0816 0.2639 0.1134 1
O O20 1 0.1002 0.9324 0.8244 1
O O21 1 0.2227 0.4555 0.4648 1
O O22 1 0.2465 0.1152 0.9574 1
O O23 1 0.2863 0.6602 0.8105 1
O O24 1 0.3234 0.5336 0.2205 1
O O25 1 0.3636 0.1439 0.5736 1
O O26 1 0.3701 0.6859 0.5339 1
O O27 1 0.3930 0.3311 0.9749 1
O O28 1 0.4403 0.3042 0.6910 1
O O29 1 0.4489 0.0534 0.1800 1
O O30 1 0.5409 0.9232 0.8215 1
O O31 1 0.5785 0.6965 0.3153 1
O O32 1 0.5947 0.6576 0.0373 1
O O33 1 0.6382 0.3088 0.4712 1
O O34 1 0.6492 0.8485 0.4461 1
O O35 1 0.6787 0.4553 0.7857 1
O O36 1 0.7066 0.3335 0.1958 1
O O37 1 0.7416 0.8791 0.0404 1
O O38 1 0.7865 0.5374 0.5430 1
O O39 1 0.8722 0.0646 0.1686 1
O O40 1 0.9118 0.7154 0.8980 1
O O41 1 0.9463 0.8734 0.6429 1
O O42 1 0.9613 0.4706 0.2878 1
O O43 1 0.9891 0.2621 0.7025 1
] | 0.989 | 0.021 | 0.3129 | 0.0275 |
MP | MgFe(SiO3)2 | data_[Mg4Fe4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [C2/c]
_cell_length_a [9.8362]
_cell_length_b [9.2555]
_cell_length_c [5.3143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3734]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgFe(SiO3)2]
_chemical_formula_sum '[Mg4 Fe4 Si8 O24]'
_cell_volume [459.1410]
_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 0.2445 0.7500 1
Fe Fe1 4 0.0000 0.1011 0.2500 1
Si Si2 8 0.2008 0.4130 0.2413 1
O O3 8 0.1195 0.2635 0.1271 1
O O4 8 0.1230 0.0916 0.6587 1
O O5 8 0.1492 0.4680 0.4942 1
] | 3.56 | 0.031 | 0.5893 | 0.0374 |
MP | LiV(PO4)2 | data_[Li3V3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2406]
_cell_length_b [8.4285]
_cell_length_c [8.4423]
_cell_angle_alpha [119.8705]
_cell_angle_beta [90.2539]
_cell_angle_gamma [90.3904]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV(PO4)2]
_chemical_formula_sum '[Li3 V3 P6 O24]'
_cell_volume [446.7355]
_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 0.4970 0.3280 0.6610 1
Li Li1 1 0.5029 0.6722 0.3389 1
Li Li2 1 0.5074 0.0011 0.9954 1
V V3 1 0.0003 0.9998 0.0003 1
V V4 1 0.0730 0.3334 0.6665 1
V V5 1 0.9266 0.6665 0.3336 1
P P6 1 0.2288 0.9649 0.6474 1
P P7 1 0.2288 0.3578 0.3208 1
P P8 1 0.2300 0.6834 0.0390 1
P P9 1 0.7700 0.3163 0.9613 1
P P10 1 0.7708 0.6423 0.6794 1
P P11 1 0.7709 0.0351 0.3529 1
O O12 1 0.0651 0.4769 0.3161 1
O O13 1 0.0652 0.8383 0.5274 1
O O14 1 0.0704 0.6917 0.1683 1
O O15 1 0.1598 0.1559 0.1932 1
O O16 1 0.1608 0.8097 0.9638 1
O O17 1 0.1611 0.0400 0.8485 1
O O18 1 0.2340 0.4882 0.8678 1
O O19 1 0.2392 0.1369 0.6239 1
O O20 1 0.2402 0.3783 0.5147 1
O O21 1 0.4042 0.4052 0.2606 1
O O22 1 0.4048 0.8605 0.6054 1
O O23 1 0.4092 0.7435 0.1408 1
O O24 1 0.5905 0.2562 0.8595 1
O O25 1 0.5952 0.1402 0.3962 1
O O26 1 0.5952 0.5943 0.7391 1
O O27 1 0.7596 0.6216 0.4854 1
O O28 1 0.7606 0.8632 0.3764 1
O O29 1 0.7659 0.5117 0.1322 1
O O30 1 0.8376 0.1897 0.0365 1
O O31 1 0.8380 0.9601 0.1518 1
O O32 1 0.8384 0.8444 0.8074 1
O O33 1 0.9296 0.3082 0.8321 1
O O34 1 0.9345 0.5231 0.6842 1
O O35 1 0.9349 0.1616 0.4729 1
] | 1.353 | 0.088 | 0.3727 | 0.0842 |
MP | LiTiFeO4 | data_[Li4Ti4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9992]
_cell_length_b [2.9484]
_cell_length_c [10.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiTiFeO4]
_chemical_formula_sum '[Li4 Ti4 Fe4 O16]'
_cell_volume [286.1688]
_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 0.2456 0.2500 0.3669 1
Ti Ti1 4 0.0861 0.2500 0.6071 1
Fe Fe2 4 0.0617 0.2500 0.1110 1
O O3 4 0.0152 0.7500 0.7087 1
O O4 4 0.0873 0.2500 0.9234 1
O O5 4 0.1185 0.7500 0.4826 1
O O6 4 0.2118 0.7500 0.1546 1
] | 1.985 | 0.062 | 0.4535 | 0.0643 |
MP | V2Cd5(P2O7)4 | data_[V8Cd20P32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [8.9175]
_cell_length_b [10.0993]
_cell_length_c [24.5672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [V2Cd5(P2O7)4]
_chemical_formula_sum '[V8 Cd20 P32 O112]'
_cell_volume [2212.5261]
_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 0.0788 0.1576 0.8782 1
Cd Cd1 8 0.1890 0.3521 0.1365 1
Cd Cd2 4 0.0000 0.2032 0.2500 1
Cd Cd3 4 0.0805 0.5000 0.0000 1
Cd Cd4 4 0.1917 0.0000 0.0000 1
P P5 8 0.1014 0.2037 0.5060 1
P P6 8 0.1112 0.1348 0.3853 1
P P7 8 0.1220 0.4536 0.6260 1
P P8 8 0.2456 0.0506 0.7694 1
O O9 8 0.0013 0.2067 0.1504 1
O O10 8 0.0154 0.4863 0.0980 1
O O11 8 0.0375 0.1587 0.9601 1
O O12 8 0.0485 0.1461 0.4478 1
O O13 8 0.1050 0.0169 0.6250 1
O O14 8 0.1099 0.3000 0.6288 1
O O15 8 0.1117 0.3542 0.5020 1
O O16 8 0.1217 0.4901 0.3130 1
O O17 8 0.1245 0.1254 0.8027 1
O O18 8 0.1743 0.3578 0.2292 1
O O19 8 0.1917 0.0724 0.2582 1
O O20 8 0.2286 0.0001 0.9005 1
O O21 8 0.2311 0.3074 0.8856 1
O O22 8 0.2467 0.1436 0.5259 1
] | 2.124 | 0.0 | 0.4685 | 0.0 |
MP | Ta3NO6 | data_[Ta18N6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [20.9245]
_cell_length_b [3.8892]
_cell_length_c [12.0406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.1000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta3NO6]
_chemical_formula_sum '[Ta18 N6 O36]'
_cell_volume [847.7261]
_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
[
Ta Ta0 2 0.0811 0.0000 0.6264 1
Ta Ta1 2 0.1041 0.0000 0.3728 1
Ta Ta2 2 0.1823 0.0000 0.9981 1
Ta Ta3 2 0.2092 0.5000 0.6309 1
Ta Ta4 2 0.2899 0.0000 0.3669 1
Ta Ta5 2 0.3155 0.5000 0.9993 1
Ta Ta6 2 0.3912 0.5000 0.6255 1
Ta Ta7 2 0.4199 0.5000 0.3677 1
Ta Ta8 2 0.4993 0.5000 0.9997 1
N N9 2 0.0245 0.0000 0.4191 1
N N10 2 0.1735 0.0000 0.5962 1
N N11 2 0.3284 0.5000 0.4098 1
O O12 2 0.0489 0.0000 0.1940 1
O O13 2 0.0977 0.0000 0.0103 1
O O14 2 0.0991 0.5000 0.6297 1
O O15 2 0.1279 0.5000 0.4181 1
O O16 2 0.1279 0.0000 0.8111 1
O O17 2 0.2058 0.0000 0.3807 1
O O18 2 0.2086 0.5000 0.0011 1
O O19 2 0.2461 0.0000 0.1888 1
O O20 2 0.2544 0.5000 0.8095 1
O O21 2 0.2906 0.0000 0.9982 1
O O22 2 0.2948 0.5000 0.6193 1
O O23 2 0.3709 0.5000 0.1874 1
O O24 2 0.3747 0.0000 0.5855 1
O O25 2 0.4012 0.5000 0.9904 1
O O26 2 0.4022 0.0000 0.3743 1
O O27 2 0.4496 0.5000 0.8039 1
O O28 2 0.4768 0.5000 0.5871 1
O O29 2 0.4991 0.0000 0.9981 1
] | 2.116 | 0.0 | 0.4677 | 0.0 |
MP | Sr2YTaO6 | data_[Sr4Y2Ta2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Y 1.2200 1.8000 1.0400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [5.8568]
_cell_length_b [5.8568]
_cell_length_c [8.4788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sr2YTaO6]
_chemical_formula_sum '[Sr4 Y2 Ta2 O12]'
_cell_volume [290.8428]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1
Y Y1 2 0.0000 0.0000 0.0000 1
Ta Ta2 2 0.0000 0.0000 0.5000 1
O O3 8 0.1737 0.2957 0.5000 1
O O4 4 0.0000 0.0000 0.2636 1
] | 3.826 | 0.017 | 0.6069 | 0.0232 |
MP | Gd3Se3N | data_[Gd12Se12N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6938]
_cell_length_b [4.0164]
_cell_length_c [13.2937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd3Se3N]
_chemical_formula_sum '[Gd12 Se12 N4]'
_cell_volume [677.7630]
_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 0.0413 0.2500 0.1508 1
Gd Gd1 4 0.0654 0.2500 0.6332 1
Gd Gd2 4 0.2057 0.2500 0.8591 1
Se Se3 4 0.0952 0.2500 0.3962 1
Se Se4 4 0.1304 0.7500 0.9952 1
Se Se5 4 0.2247 0.7500 0.6888 1
N N6 4 0.0387 0.2500 0.7967 1
] | 1.094 | 0.0 | 0.3315 | 0.0 |
MP | UCdO4 | data_[U2Cd2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.9782]
_cell_length_b [7.2298]
_cell_length_c [3.5268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [UCdO4]
_chemical_formula_sum '[U2 Cd2 O8]'
_cell_volume [177.9277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.0000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.5000 0.5000 1
O O2 4 0.0000 0.1759 0.5000 1
O O3 4 0.2171 0.5000 0.0000 1
] | 1.964 | 0.0 | 0.4511 | 0.0 |
MP | HfO2 | data_[Hf2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8594]
_cell_length_b [4.8594]
_cell_length_c [3.2245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf2 O4]'
_cell_volume [76.1449]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1947 0.8053 0.5000 1
] | 3.902 | 0.037 | 0.6117 | 0.0429 |
MP | Ba4Sm2Cd3S10 | data_[Ba16Sm8Cd12S40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2213]
_cell_length_b [18.3148]
_cell_length_c [27.0273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba4Sm2Cd3S10]
_chemical_formula_sum '[Ba16 Sm8 Cd12 S40]'
_cell_volume [2089.5569]
_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 0.0000 0.1627 0.6091 1
Ba Ba1 4 0.0000 0.1632 0.8895 1
Ba Ba2 4 0.0000 0.4041 0.6612 1
Ba Ba3 4 0.0000 0.4241 0.8434 1
Sm Sm4 4 0.0000 0.0797 0.7464 1
Sm Sm5 4 0.0000 0.4972 0.5003 1
Cd Cd6 4 0.0000 0.1540 0.4557 1
Cd Cd7 4 0.0000 0.1597 0.0379 1
Cd Cd8 4 0.0000 0.2175 0.2685 1
S S9 4 0.0000 0.0120 0.4282 1
S S10 4 0.0000 0.0169 0.0678 1
S S11 4 0.0000 0.0740 0.2530 1
S S12 4 0.0000 0.2076 0.3686 1
S S13 4 0.0000 0.2112 0.1218 1
S S14 4 0.0000 0.2331 0.7330 1
S S15 4 0.0000 0.3448 0.4814 1
S S16 4 0.0000 0.3475 0.0100 1
S S17 4 0.0000 0.4098 0.3168 1
S S18 4 0.0000 0.4234 0.1779 1
] | 1.954 | 0.014 | 0.45 | 0.0199 |
MP | Rb2NaH5(CO4)2 | data_[Rb8Na4H20C8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.5047]
_cell_length_b [8.2305]
_cell_length_c [12.1935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2NaH5(CO4)2]
_chemical_formula_sum '[Rb8 Na4 H20 C8 O32]'
_cell_volume [953.8776]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.2215 0.5108 0.1080 1
Na Na1 4 0.0607 0.2500 0.3162 1
H H2 8 0.0168 0.1170 0.7091 1
H H3 8 0.1171 0.6101 0.3664 1
H H4 4 0.0039 0.2500 0.0287 1
C C5 4 0.1403 0.2500 0.8684 1
C C6 4 0.1501 0.7500 0.8561 1
O O7 8 0.0456 0.5395 0.3308 1
O O8 4 0.0104 0.7500 0.8822 1
O O9 4 0.0166 0.2500 0.9156 1
O O10 4 0.1453 0.2500 0.7617 1
O O11 4 0.1793 0.7500 0.7538 1
O O12 4 0.2403 0.7500 0.9332 1
O O13 4 0.2456 0.7500 0.4270 1
] | 4.198 | 0.0 | 0.6297 | 0.0 |
MP | Mg4Al3(HO)17 | data_[Mg4Al3H17O17]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.0360]
_cell_length_b [7.1734]
_cell_length_c [18.5636]
_cell_angle_alpha [95.5189]
_cell_angle_beta [94.5180]
_cell_angle_gamma [101.9529]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg4Al3(HO)17]
_chemical_formula_sum '[Mg4 Al3 H17 O17]'
_cell_volume [391.6580]
_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 0.1425 0.9996 0.2842 1
Mg Mg1 1 0.2904 0.9982 0.5782 1
Mg Mg2 1 0.5694 0.0030 0.1369 1
Mg Mg3 1 0.7170 0.0008 0.4324 1
Al Al4 1 0.4167 0.9922 0.8522 1
Al Al5 1 0.8550 0.9874 0.7160 1
Al Al6 1 0.9854 0.9968 0.9870 1
H H7 1 0.0439 0.7127 0.3747 1
H H8 1 0.0464 0.5148 0.7470 1
H H9 1 0.1281 0.2957 0.9181 1
H H10 1 0.2261 0.6634 0.6420 1
H H11 1 0.2427 0.2876 0.2024 1
H H12 1 0.3768 0.2905 0.4999 1
H H13 1 0.3876 0.6476 0.9340 1
H H14 1 0.4679 0.7108 0.2242 1
H H15 1 0.5030 0.5057 0.6161 1
H H16 1 0.5479 0.2894 0.7761 1
H H17 1 0.5951 0.7107 0.5252 1
H H18 1 0.6353 0.5088 0.8915 1
H H19 1 0.6537 0.2865 0.0369 1
H H20 1 0.7942 0.6603 0.7881 1
H H21 1 0.8182 0.2897 0.3510 1
H H22 1 0.8826 0.7255 0.0563 1
H H23 1 0.9835 0.2868 0.6402 1
O O24 1 0.0124 0.1524 0.9095 1
O O25 1 0.1138 0.8498 0.3729 1
O O26 1 0.1691 0.1502 0.1903 1
O O27 1 0.1912 0.5238 0.6140 1
O O28 1 0.2750 0.8620 0.6751 1
O O29 1 0.3182 0.1530 0.4873 1
O O30 1 0.4005 0.8752 0.9398 1
O O31 1 0.4448 0.1468 0.7743 1
O O32 1 0.4626 0.5155 0.9338 1
O O33 1 0.5374 0.8483 0.2235 1
O O34 1 0.5896 0.1502 0.0412 1
O O35 1 0.6906 0.8467 0.5212 1
O O36 1 0.7443 0.1520 0.3381 1
O O37 1 0.7913 0.5164 0.7763 1
O O38 1 0.8367 0.8750 0.8069 1
O O39 1 0.8893 0.1466 0.6392 1
O O40 1 0.9658 0.8633 0.0711 1
] | 2.533 | 0.048 | 0.5086 | 0.0526 |
MP | K3SbS4 | data_[K12Sb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9002]
_cell_length_b [11.5531]
_cell_length_c [7.8257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K3SbS4]
_chemical_formula_sum '[K12 Sb4 S16]'
_cell_volume [985.4936]
_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 0.2195 0.0370 0.5137 1
K K1 4 0.0000 0.3045 0.5196 1
Sb Sb2 4 0.0000 0.2419 0.0181 1
S S3 8 0.1774 0.2253 0.8452 1
S S4 4 0.0000 0.0924 0.2265 1
S S5 4 0.0000 0.4253 0.1558 1
] | 2.185 | 0.0 | 0.4749 | 0.0 |
MP | LaWN3 | data_[La2W2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8683]
_cell_length_b [3.8880]
_cell_length_c [8.0369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3046]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaWN3]
_chemical_formula_sum '[La2 W2 N6]'
_cell_volume [173.0601]
_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 2 0.2437 0.2500 0.1860 1
W W1 2 0.1428 0.2500 0.6686 1
N N2 2 0.0250 0.7500 0.6094 1
N N3 2 0.0414 0.2500 0.8664 1
N N4 2 0.4692 0.2500 0.7390 1
] | 1.712 | 0.049 | 0.4214 | 0.0535 |
MP | ScTl3F6 | data_[Sc2Tl6F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mnc]
_cell_length_a [6.5436]
_cell_length_b [6.5436]
_cell_length_c [9.4520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [ScTl3F6]
_chemical_formula_sum '[Sc2 Tl6 F12]'
_cell_volume [404.7245]
_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
[
Sc Sc0 2 0.0000 0.0000 0.0000 1
Tl Tl1 4 0.0000 0.5000 0.2500 1
Tl Tl2 2 0.0000 0.0000 0.5000 1
F F3 8 0.1417 0.2781 0.0000 1
F F4 4 0.0000 0.0000 0.2160 1
] | 3.67 | 0.0 | 0.5967 | 0.0 |
MP | Be2ZnPt | data_[Be4Zn2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [8.6173]
_cell_length_b [9.6404]
_cell_length_c [13.5016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Be2ZnPt]
_chemical_formula_sum '[Be4 Zn2 Pt2]'
_cell_volume [1121.6435]
_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
[
Be Be0 4 0.2380 0.5000 0.5000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
Pt Pt2 2 0.0000 0.5000 0.5000 1
] | 1.107 | 2.143 | 0.3337 | 0.6787 |
MP | Ca5(InSb3)2 | data_[Ca10In4Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.2427]
_cell_length_b [14.4336]
_cell_length_c [4.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca5(InSb3)2]
_chemical_formula_sum '[Ca10 In4 Sb12]'
_cell_volume [816.2640]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0913 0.2480 0.0000 1
Ca Ca1 4 0.1775 0.5146 0.0000 1
Ca Ca2 2 0.0000 0.0000 0.0000 1
In In3 4 0.1633 0.7131 0.5000 1
Sb Sb4 4 0.0371 0.4041 0.5000 1
Sb Sb5 4 0.1498 0.0926 0.5000 1
Sb Sb6 4 0.1617 0.8299 0.0000 1
] | 0.156 | 0.0 | 0.0901 | 0.0 |
MP | Li7Co5O12 | data_[Li7Co5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.9083]
_cell_length_b [2.8861]
_cell_length_c [12.5949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2619]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li7Co5O12]
_chemical_formula_sum '[Li7 Co5 O12]'
_cell_volume [209.0422]
_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 0.1644 0.5000 0.8323 1
Li Li1 2 0.3210 0.0000 0.6579 1
Li Li2 1 0.0000 0.0000 0.0000 1
Li Li3 1 0.0000 0.5000 0.5000 1
Li Li4 1 0.5000 0.5000 0.5000 1
Co Co5 2 0.1645 0.0000 0.3402 1
Co Co6 2 0.3293 0.5000 0.1675 1
Co Co7 1 0.5000 0.0000 0.0000 1
O O8 2 0.0512 0.5000 0.6668 1
O O9 2 0.0994 0.0000 0.1772 1
O O10 2 0.2435 0.0000 0.4856 1
O O11 2 0.2614 0.5000 0.0051 1
O O12 2 0.3838 0.5000 0.3303 1
O O13 2 0.4318 0.0000 0.8368 1
] | 0.253 | 0.055 | 0.1283 | 0.0585 |
MP | Cs3Sc2Cl9 | data_[Cs18Sc12Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.0556]
_cell_length_b [13.0556]
_cell_length_c [18.4931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs3Sc2Cl9]
_chemical_formula_sum '[Cs18 Sc12 Cl54]'
_cell_volume [2729.8017]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 18 0.0000 0.3359 0.7500 1
Sc Sc1 12 0.0000 0.0000 0.1530 1
Cl Cl2 36 0.0008 0.1635 0.9090 1
Cl Cl3 18 0.0000 0.1476 0.2500 1
] | 3.935 | 0.0 | 0.6137 | 0.0 |
MP | CdGeO3 | data_[Cd32Ge32O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [12.6387]
_cell_length_b [12.6387]
_cell_length_c [12.4766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [CdGeO3]
_chemical_formula_sum '[Cd32 Ge32 O96]'
_cell_volume [1992.9799]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 16 0.1259 0.2439 0.8817 1
Cd Cd1 8 0.0000 0.0000 0.2491 1
Cd Cd2 8 0.0000 0.2500 0.1250 1
Ge Ge3 16 0.1268 0.2344 0.3852 1
Ge Ge4 8 0.0000 0.2500 0.6250 1
Ge Ge5 4 0.0000 0.0000 0.0000 1
Ge Ge6 4 0.0000 0.0000 0.5000 1
O O7 16 0.0258 0.1871 0.2994 1
O O8 16 0.0387 0.1027 0.5918 1
O O9 16 0.0484 0.2963 0.4892 1
O O10 16 0.0649 0.4156 0.1560 1
O O11 16 0.1386 0.7757 0.5642 1
O O12 16 0.1727 0.2135 0.0771 1
] | 1.3 | 0.039 | 0.3647 | 0.0447 |
MP | BaAl2(SiO5)2 | data_[Ba8Al16Si16O80]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3788]
_cell_length_b [37.2669]
_cell_length_c [8.0937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2161]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaAl2(SiO5)2]
_chemical_formula_sum '[Ba8 Al16 Si16 O80]'
_cell_volume [1622.3619]
_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
[
Ba Ba0 2 0.0063 0.2511 0.0370 1
Ba Ba1 2 0.4939 0.3741 0.0400 1
Ba Ba2 2 0.5163 0.1237 0.0371 1
Ba Ba3 1 0.0142 0.0000 0.0418 1
Ba Ba4 1 0.9938 0.5000 0.0378 1
Al Al5 2 0.0142 0.0832 0.2973 1
Al Al6 2 0.0190 0.1662 0.2954 1
Al Al7 2 0.4965 0.4582 0.2852 1
Al Al8 2 0.4967 0.2902 0.2893 1
Al Al9 2 0.5143 0.0416 0.2980 1
Al Al10 2 0.5187 0.2070 0.2939 1
Al Al11 2 0.9965 0.3325 0.2878 1
Al Al12 2 0.9966 0.4162 0.2856 1
Si Si13 2 0.0014 0.4168 0.6981 1
Si Si14 2 0.0041 0.3336 0.7001 1
Si Si15 2 0.0137 0.1669 0.7081 1
Si Si16 2 0.0157 0.0835 0.7099 1
Si Si17 2 0.5011 0.4584 0.6976 1
Si Si18 2 0.5048 0.2918 0.7017 1
Si Si19 2 0.5128 0.2085 0.7064 1
Si Si20 2 0.5159 0.0417 0.7105 1
O O21 2 0.0024 0.3333 0.5054 1
O O22 2 0.0046 0.3752 0.7791 1
O O23 2 0.0078 0.2515 0.4368 1
O O24 2 0.0080 0.2496 0.5888 1
O O25 2 0.0135 0.1252 0.7896 1
O O26 2 0.0139 0.1666 0.5136 1
O O27 2 0.0154 0.0832 0.5154 1
O O28 2 0.2515 0.4377 0.7777 1
O O29 2 0.2549 0.3128 0.7808 1
O O30 2 0.2643 0.1877 0.7880 1
O O31 2 0.2672 0.0628 0.7908 1
O O32 2 0.2847 0.3208 0.2043 1
O O33 2 0.2868 0.4270 0.2033 1
O O34 2 0.3093 0.0738 0.2175 1
O O35 2 0.3189 0.1737 0.2185 1
O O36 2 0.4178 0.2480 0.2109 1
O O37 2 0.4991 0.4583 0.5028 1
O O38 2 0.5004 0.3750 0.4266 1
O O39 2 0.5010 0.3751 0.5788 1
O O40 2 0.5019 0.2916 0.5071 1
O O41 2 0.5090 0.2504 0.7844 1
O O42 2 0.5131 0.1253 0.5996 1
O O43 2 0.5139 0.2082 0.5119 1
O O44 2 0.5154 0.0416 0.5160 1
O O45 2 0.5187 0.1244 0.4475 1
O O46 2 0.7516 0.4376 0.7775 1
O O47 2 0.7547 0.3129 0.7808 1
O O48 2 0.7646 0.1881 0.7878 1
O O49 2 0.7670 0.0624 0.7909 1
O O50 2 0.7850 0.3016 0.2064 1
O O51 2 0.7865 0.4472 0.2028 1
O O52 2 0.8096 0.0509 0.2179 1
O O53 2 0.8182 0.1991 0.2163 1
O O54 2 0.9172 0.3743 0.2045 1
O O55 2 0.9203 0.1247 0.2166 1
O O56 2 0.9991 0.4166 0.5033 1
O O57 1 0.0007 0.5000 0.5777 1
O O58 1 0.0148 0.0000 0.5990 1
O O59 1 0.0181 0.0000 0.4468 1
O O60 1 0.4154 0.5000 0.2034 1
O O61 1 0.4219 0.0000 0.2180 1
O O62 1 0.5029 0.5000 0.7775 1
O O63 1 0.5153 0.0000 0.7911 1
O O64 1 0.9948 0.5000 0.4256 1
] | 1.285 | 0.356 | 0.3624 | 0.2352 |
MP | RbLi2Be2F7 | data_[Rb4Li8Be8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.5856]
_cell_length_b [5.0245]
_cell_length_c [10.1963]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1874]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbLi2Be2F7]
_chemical_formula_sum '[Rb4 Li8 Be8 F28]'
_cell_volume [644.7694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2501 0.2329 0.6403 1
Li Li1 4 0.0007 0.2071 0.8479 1
Li Li2 4 0.4990 0.2099 0.8504 1
Be Be3 4 0.1322 0.7139 0.9027 1
Be Be4 4 0.3659 0.7248 0.8990 1
F F5 4 0.0481 0.6436 0.3133 1
F F6 4 0.1204 0.6972 0.5468 1
F F7 4 0.1218 0.0919 0.3895 1
F F8 4 0.2477 0.6999 0.3503 1
F F9 4 0.3796 0.0805 0.3896 1
F F10 4 0.3816 0.6761 0.5411 1
F F11 4 0.4446 0.6298 0.3041 1
] | 7.213 | 0.0 | 0.7659 | 0.0 |
MP | Ti2MnZnO6 | data_[Ti6Mn3Zn3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.1574]
_cell_length_b [5.1574]
_cell_length_c [14.2630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti2MnZnO6]
_chemical_formula_sum '[Ti6 Mn3 Zn3 O18]'
_cell_volume [328.5514]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.1464 1
Ti Ti1 3 0.0000 0.0000 0.8537 1
Mn Mn2 3 0.0000 0.0000 0.6408 1
Zn Zn3 3 0.0000 0.0000 0.3618 1
O O4 9 0.0136 0.6452 0.4215 1
O O5 9 0.0473 0.3488 0.9110 1
] | 2.298 | 0.016 | 0.4863 | 0.0221 |
MP | Li3Fe2P4HO14 | data_[Li3Fe2P4H1O14]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0904]
_cell_length_b [5.1277]
_cell_length_c [12.5085]
_cell_angle_alpha [80.0339]
_cell_angle_beta [89.1100]
_cell_angle_gamma [61.4754]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Fe2P4HO14]
_chemical_formula_sum '[Li3 Fe2 P4 H1 O14]'
_cell_volume [281.6817]
_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 0.2825 0.9190 0.9753 1
Li Li1 1 0.5000 0.5000 0.5000 1
Fe Fe2 2 0.4608 0.6878 0.2290 1
P P3 2 0.1026 0.2176 0.3692 1
P P4 2 0.1185 0.4259 0.1398 1
H H5 1 0.5000 0.0000 0.5000 1
O O6 2 0.1418 0.7117 0.0922 1
O O7 2 0.2010 0.5269 0.8695 1
O O8 2 0.2096 0.3898 0.2679 1
O O9 2 0.2114 0.8991 0.3475 1
O O10 2 0.2367 0.5953 0.6333 1
O O11 2 0.2686 0.2259 0.4686 1
O O12 2 0.3533 0.1328 0.1047 1
] | 4.085 | 0.039 | 0.6229 | 0.0447 |
MP | P3Pb5O12F | data_[P6Pb10O24F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.0296]
_cell_length_b [10.0296]
_cell_length_c [7.4845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [P3Pb5O12F]
_chemical_formula_sum '[P6 Pb10 O24 F2]'
_cell_volume [652.0180]
_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
[
P P0 6 0.0300 0.4009 0.7500 1
Pb Pb1 6 0.0046 0.7544 0.7500 1
Pb Pb2 4 0.3333 0.6667 0.0023 1
O O3 12 0.0834 0.3470 0.5824 1
O O4 6 0.1185 0.5821 0.7500 1
O O5 6 0.1463 0.6630 0.2500 1
F F6 2 0.0000 0.0000 0.2500 1
] | 3.724 | 0.0 | 0.6003 | 0.0 |
MP | Rb2ZnH12(SeO7)2 | data_[Rb4Zn2H24Se4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4560]
_cell_length_b [12.8085]
_cell_length_c [9.4155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2ZnH12(SeO7)2]
_chemical_formula_sum '[Rb4 Zn2 H24 Se4 O28]'
_cell_volume [753.0145]
_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 4 0.3438 0.6537 0.1336 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0011 0.1834 0.1474 1
H H3 4 0.0714 0.0958 0.2699 1
H H4 4 0.0972 0.6274 0.7415 1
H H5 4 0.3180 0.5907 0.7067 1
H H6 4 0.3236 0.1383 0.0284 1
H H7 4 0.3342 0.0578 0.9025 1
Se Se8 4 0.2670 0.1402 0.5964 1
O O9 4 0.0270 0.6098 0.3288 1
O O10 4 0.0335 0.1818 0.6259 1
O O11 4 0.1676 0.6124 0.6614 1
O O12 4 0.2248 0.0696 0.4425 1
O O13 4 0.2931 0.0641 0.9972 1
O O14 4 0.4001 0.0646 0.7362 1
O O15 4 0.4230 0.2432 0.5858 1
] | 3.888 | 0.0 | 0.6108 | 0.0 |
MP | NaB(H4N)2 | data_[Na4B4H32N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6603]
_cell_length_b [6.7567]
_cell_length_c [9.1342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6958]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaB(H4N)2]
_chemical_formula_sum '[Na4 B4 H32 N8]'
_cell_volume [450.4022]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.4023 0.2481 0.3567 1
B B1 4 0.3223 0.7099 0.3105 1
H H2 4 0.0244 0.1903 0.1171 1
H H3 4 0.0422 0.1812 0.3980 1
H H4 4 0.1805 0.0464 0.0808 1
H H5 4 0.1913 0.0452 0.5269 1
H H6 4 0.2000 0.6915 0.8354 1
H H7 4 0.2773 0.6602 0.1741 1
H H8 4 0.3494 0.5637 0.3943 1
H H9 4 0.4635 0.6903 0.8417 1
N N10 4 0.1547 0.1880 0.1073 1
N N11 4 0.1656 0.1855 0.4831 1
] | 5.144 | 0.214 | 0.6803 | 0.1639 |
MP | YSeF | data_[Y8Se8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.0273]
_cell_length_b [4.1297]
_cell_length_c [13.1860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9553]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [YSeF]
_chemical_formula_sum '[Y8 Se8 F8]'
_cell_volume [527.5336]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0374 0.2500 0.8784 1
Y Y1 2 0.1165 0.7500 0.6370 1
Y Y2 2 0.3776 0.2500 0.3855 1
Y Y3 2 0.4555 0.7500 0.1265 1
Se Se4 2 0.1604 0.2500 0.4876 1
Se Se5 2 0.2446 0.7500 0.2359 1
Se Se6 2 0.3285 0.2500 0.9816 1
Se Se7 2 0.4144 0.7500 0.7311 1
F F8 2 0.0144 0.7500 0.9606 1
F F9 2 0.0632 0.7500 0.7950 1
F F10 2 0.0952 0.2500 0.7064 1
F F11 2 0.4454 0.7500 0.4578 1
] | 2.159 | 0.012 | 0.4722 | 0.0176 |
MP | TeSeS(NCl)2 | data_[Te8Se8S8N16Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.1881]
_cell_length_b [20.9903]
_cell_length_c [8.8162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TeSeS(NCl)2]
_chemical_formula_sum '[Te8 Se8 S8 N16 Cl16]'
_cell_volume [1515.2356]
_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
[
Te Te0 8 0.0746 0.5927 0.8920 1
Se Se1 8 0.1738 0.7019 0.9988 1
S S2 8 0.0460 0.6187 0.2405 1
N N3 8 0.0055 0.5719 0.1086 1
N N4 8 0.1271 0.6835 0.1956 1
Cl Cl5 8 0.1699 0.0343 0.9343 1
Cl Cl6 8 0.2431 0.1487 0.6435 1
] | 2.09 | 0.339 | 0.4649 | 0.2274 |
MP | Ba3Zn6Si4TeO20 | data_[Ba6Zn12Si8Te2O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1829]
_cell_length_b [11.6777]
_cell_length_c [5.2086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Zn6Si4TeO20]
_chemical_formula_sum '[Ba6 Zn12 Si8 Te2 O40]'
_cell_volume [939.5861]
_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 0.2130 0.0000 0.7475 1
Ba Ba1 2 0.0000 0.5000 0.0000 1
Zn Zn2 8 0.1437 0.2205 0.1724 1
Zn Zn3 4 0.0000 0.1561 0.5000 1
Si Si4 8 0.1500 0.3694 0.6583 1
Te Te5 2 0.0000 0.0000 0.0000 1
O O6 8 0.0710 0.1180 0.8929 1
O O7 8 0.0903 0.2752 0.4493 1
O O8 8 0.1413 0.3641 0.9639 1
O O9 8 0.2496 0.1336 0.3414 1
O O10 4 0.0701 0.0000 0.3670 1
O O11 4 0.1100 0.5000 0.5364 1
] | 2.646 | 0.0 | 0.5187 | 0.0 |
MP | Li3Sn(PO3)6 | data_[Li3Sn1P6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.2177]
_cell_length_b [7.5041]
_cell_length_c [7.5679]
_cell_angle_alpha [113.9972]
_cell_angle_beta [107.1060]
_cell_angle_gamma [96.9565]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Sn(PO3)6]
_chemical_formula_sum '[Li3 Sn1 P6 O18]'
_cell_volume [344.0239]
_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 0.1616 0.6932 0.8716 1
Li Li1 1 0.4744 0.4880 0.9578 1
Li Li2 1 0.8625 0.6353 0.4637 1
Sn Sn3 1 0.9063 0.2075 0.0725 1
P P4 1 0.2272 0.0149 0.6872 1
P P5 1 0.2327 0.6763 0.3223 1
P P6 1 0.4892 0.2265 0.2590 1
P P7 1 0.5114 0.7843 0.7424 1
P P8 1 0.7525 0.9826 0.3244 1
P P9 1 0.7642 0.3463 0.6721 1
O O10 1 0.0594 0.5241 0.3110 1
O O11 1 0.0713 0.8820 0.7080 1
O O12 1 0.2085 0.8992 0.4406 1
O O13 1 0.2529 0.2350 0.7590 1
O O14 1 0.2570 0.6407 0.1237 1
O O15 1 0.2688 0.1942 0.1553 1
O O16 1 0.4025 0.6466 0.7990 1
O O17 1 0.4424 0.6857 0.4889 1
O O18 1 0.4467 0.9916 0.7988 1
O O19 1 0.5374 0.0080 0.2075 1
O O20 1 0.5447 0.3203 0.5094 1
O O21 1 0.6423 0.3439 0.2152 1
O O22 1 0.7320 0.7669 0.2744 1
O O23 1 0.7395 0.8578 0.8442 1
O O24 1 0.7461 0.3755 0.8761 1
O O25 1 0.7879 0.1175 0.5674 1
O O26 1 0.9142 0.4996 0.6703 1
O O27 1 0.9173 0.0939 0.2869 1
] | 0.222 | 0.083 | 0.1167 | 0.0805 |
MP | MgTe(PbO3)2 | data_[Mg1Te1Pb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7087]
_cell_length_b [5.7101]
_cell_length_c [5.7137]
_cell_angle_alpha [60.1372]
_cell_angle_beta [60.1502]
_cell_angle_gamma [60.0830]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTe(PbO3)2]
_chemical_formula_sum '[Mg1 Te1 Pb2 O6]'
_cell_volume [132.0673]
_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 0.9904 0.9999 0.0053 1
Te Te1 1 0.4960 0.5000 0.5020 1
Pb Pb2 1 0.2244 0.2575 0.2649 1
Pb Pb3 1 0.7286 0.7426 0.7594 1
O O4 1 0.2523 0.7426 0.7401 1
O O5 1 0.2584 0.2574 0.7288 1
O O6 1 0.2714 0.7394 0.2457 1
O O7 1 0.7333 0.2639 0.7465 1
O O8 1 0.7427 0.7352 0.2744 1
O O9 1 0.7525 0.2616 0.2590 1
] | 2.28 | 0.023 | 0.4845 | 0.0295 |
MP | SmH10S3N3O11 | data_[Sm2H20S6N6O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
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 [P-1]
_cell_length_a [7.9246]
_cell_length_b [9.1762]
_cell_length_c [9.2495]
_cell_angle_alpha [117.4791]
_cell_angle_beta [95.1215]
_cell_angle_gamma [92.4109]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmH10S3N3O11]
_chemical_formula_sum '[Sm2 H20 S6 N6 O22]'
_cell_volume [591.6901]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.2177 0.3820 0.2200 1
H H1 2 0.1284 0.9647 0.3269 1
H H2 2 0.1414 0.2464 0.6257 1
H H3 2 0.2010 0.4489 0.7454 1
H H4 2 0.2709 0.0295 0.1448 1
H H5 2 0.2937 0.0359 0.9750 1
H H6 2 0.3205 0.3275 0.8850 1
H H7 2 0.3233 0.8966 0.3235 1
H H8 2 0.3672 0.7885 0.7857 1
H H9 2 0.3999 0.8821 0.6721 1
H H10 2 0.4949 0.3393 0.9956 1
S S11 2 0.1347 0.7621 0.6191 1
S S12 2 0.1451 0.7212 0.1045 1
S S13 2 0.3991 0.3223 0.5843 1
N N14 2 0.2207 0.9079 0.2534 1
N N15 2 0.2416 0.3328 0.6963 1
N N16 2 0.3150 0.8619 0.7405 1
O O17 2 0.0209 0.2521 0.9591 1
O O18 2 0.0349 0.7298 0.7303 1
O O19 2 0.0635 0.8743 0.5642 1
O O20 2 0.1254 0.6070 0.1755 1
O O21 2 0.1731 0.6053 0.4835 1
O O22 2 0.2706 0.6737 0.9880 1
O O23 2 0.2979 0.1028 0.0951 1
O O24 2 0.3261 0.2980 0.4219 1
O O25 2 0.3702 0.3357 0.9918 1
O O26 2 0.4895 0.1829 0.5706 1
O O27 2 0.4973 0.4849 0.6817 1
] | 5.474 | 0.07 | 0.6959 | 0.0706 |
MP | Ca2Mn3P3H6O17 | data_[Ca8Mn12P12H24O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2084]
_cell_length_b [13.4387]
_cell_length_c [11.8558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2Mn3P3H6O17]
_chemical_formula_sum '[Ca8 Mn12 P12 H24 O68]'
_cell_volume [1417.3942]
_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 0.3422 0.1253 0.0522 1
Ca Ca1 4 0.3461 0.6201 0.0921 1
Mn Mn2 4 0.0001 0.1244 0.2378 1
Mn Mn3 4 0.0014 0.2402 0.4849 1
Mn Mn4 2 0.0000 0.0000 0.0000 1
Mn Mn5 2 0.0000 0.0000 0.5000 1
P P6 4 0.0517 0.1242 0.7611 1
P P7 4 0.2742 0.6306 0.4825 1
P P8 4 0.2762 0.1211 0.4515 1
H H9 4 0.2883 0.1731 0.7882 1
H H10 4 0.3059 0.6983 0.7690 1
H H11 4 0.3099 0.7460 0.2712 1
H H12 4 0.3501 0.5402 0.3095 1
H H13 4 0.3857 0.5414 0.7614 1
H H14 4 0.4433 0.5850 0.8858 1
O O15 4 0.0001 0.0318 0.8148 1
O O16 4 0.0069 0.7205 0.6982 1
O O17 4 0.0209 0.1213 0.6285 1
O O18 4 0.0583 0.1342 0.0707 1
O O19 4 0.0610 0.6126 0.1042 1
O O20 4 0.2079 0.1292 0.3169 1
O O21 4 0.2096 0.6207 0.3471 1
O O22 4 0.2121 0.7291 0.5244 1
O O23 4 0.2176 0.5362 0.5384 1
O O24 4 0.2191 0.0263 0.5040 1
O O25 4 0.2207 0.2155 0.5099 1
O O26 4 0.2346 0.1215 0.8195 1
O O27 4 0.3528 0.5585 0.8306 1
O O28 4 0.4352 0.5274 0.2742 1
O O29 4 0.4436 0.6319 0.5151 1
O O30 4 0.4461 0.1264 0.4811 1
O O31 4 0.4986 0.6292 0.2711 1
] | 0.337 | 0.2 | 0.157 | 0.156 |
MP | SmAgS2 | data_[Sm8Ag8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.7668]
_cell_length_b [7.7633]
_cell_length_c [13.1234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1234]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SmAgS2]
_chemical_formula_sum '[Sm8 Ag8 S16]'
_cell_volume [791.2908]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0030 0.2570 0.2468 1
Sm Sm1 2 0.2470 0.5029 0.5034 1
Sm Sm2 2 0.2543 0.0049 0.0039 1
Sm Sm3 2 0.4966 0.2483 0.7469 1
Ag Ag4 2 0.0029 0.2532 0.6892 1
Ag Ag5 2 0.2448 0.5018 0.0438 1
Ag Ag6 2 0.2586 0.0008 0.5415 1
Ag Ag7 2 0.4984 0.2506 0.2015 1
S S8 2 0.0234 0.2789 0.0315 1
S S9 2 0.0299 0.7836 0.5373 1
S S10 2 0.2206 0.4768 0.7184 1
S S11 2 0.2219 0.5329 0.2888 1
S S12 2 0.2780 0.0279 0.2196 1
S S13 2 0.2781 0.9726 0.7888 1
S S14 2 0.4691 0.7230 0.0383 1
S S15 2 0.4754 0.2278 0.5308 1
] | 1.979 | 0.009 | 0.4528 | 0.014 |
MP | Y2SiO5 | data_[Y16Si8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5643]
_cell_length_b [6.8354]
_cell_length_c [10.5570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2SiO5]
_chemical_formula_sum '[Y16 Si8 O40]'
_cell_volume [889.9928]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.0370 0.2557 0.4676 1
Y Y1 8 0.1426 0.3820 0.8375 1
Si Si2 8 0.1818 0.9099 0.8057 1
O O3 8 0.0167 0.4062 0.8958 1
O O4 8 0.0907 0.0091 0.1376 1
O O5 8 0.1206 0.2835 0.3242 1
O O6 8 0.2012 0.0730 0.9320 1
O O7 8 0.2030 0.3520 0.6763 1
] | 4.766 | 0.0 | 0.6612 | 0.0 |
MP | Al3GaN4 | data_[Al3Ga1N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0777]
_cell_length_b [3.1486]
_cell_length_c [5.4516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al3GaN4]
_chemical_formula_sum '[Al3 Ga1 N4]'
_cell_volume [87.1573]
_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 0.0007 0.0000 0.3314 1
Al Al1 1 0.0009 0.5000 0.8351 1
Al Al2 1 0.4998 0.5000 0.1673 1
Ga Ga3 1 0.4999 0.0000 0.6663 1
N N4 1 0.1105 0.0000 0.6662 1
N N5 1 0.1226 0.5000 0.1672 1
N N6 1 0.6233 0.0000 0.3254 1
N N7 1 0.6259 0.5000 0.8411 1
] | 3.41 | 0.002 | 0.5789 | 0.0042 |
MP | Cd2AsCl2 | data_[Cd8As4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0023]
_cell_length_b [9.3728]
_cell_length_c [8.4867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.2528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cd2AsCl2]
_chemical_formula_sum '[Cd8 As4 Cl8]'
_cell_volume [549.8438]
_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 0.0454 0.2023 0.2153 1
Cd Cd1 4 0.4387 0.5800 0.2485 1
As As2 4 0.0685 0.6188 0.0589 1
Cl Cl3 4 0.2458 0.5206 0.6963 1
Cl Cl4 4 0.4210 0.1898 0.9177 1
] | 1.085 | 0.003 | 0.3299 | 0.0058 |
MP | LiFe(PO3)4 | data_[Li4Fe4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9727]
_cell_length_b [8.4330]
_cell_length_c [9.9648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe(PO3)4]
_chemical_formula_sum '[Li4 Fe4 P16 O48]'
_cell_volume [889.0388]
_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 0.4672 0.7500 1
Fe Fe1 4 0.2500 0.2500 0.0000 1
P P2 8 0.0052 0.2350 0.4721 1
P P3 8 0.1895 0.0073 0.6955 1
O O4 8 0.0298 0.3781 0.4066 1
O O5 8 0.0625 0.2453 0.9304 1
O O6 8 0.0707 0.1041 0.1604 1
O O7 8 0.1378 0.1441 0.5693 1
O O8 8 0.2136 0.4147 0.8309 1
O O9 8 0.2323 0.0772 0.8499 1
] | 2.354 | 0.02 | 0.4918 | 0.0264 |
MP | CeSe2 | data_[Ce16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [13.2780]
_cell_length_b [13.2780]
_cell_length_c [8.8408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce16 Se32]'
_cell_volume [1558.6830]
_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
[
Ce Ce0 8 0.0030 0.7509 0.4968 1
Ce Ce1 8 0.0031 0.2469 0.9984 1
Se Se2 8 0.0954 0.6537 0.2446 1
Se Se3 8 0.0963 0.1510 0.2507 1
Se Se4 8 0.0966 0.6573 0.7509 1
Se Se5 8 0.0972 0.1539 0.7447 1
] | 0.174 | 0.147 | 0.0977 | 0.1243 |
MP | SiO2 | data_[Si36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [18.3394]
_cell_length_b [18.3394]
_cell_length_c [7.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si36 O72]'
_cell_volume [2115.9139]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 36 0.0136 0.4265 0.2156 1
O O1 18 0.0000 0.2244 0.5000 1
O O2 18 0.0000 0.2842 0.0000 1
O O3 18 0.0000 0.4360 0.0000 1
O O4 18 0.0084 0.5042 0.3161 1
] | 2.773 | 0.513 | 0.5297 | 0.3008 |
MP | K2SO3 | data_[K4S2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.0360]
_cell_length_b [6.0360]
_cell_length_c [7.1166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K2SO3]
_chemical_formula_sum '[K4 S2 O6]'
_cell_volume [224.5437]
_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 0.3333 0.6667 0.6773 1
K K1 1 0.0000 0.0000 0.0000 1
K K2 1 0.0000 0.0000 0.5000 1
S S3 2 0.3333 0.6667 0.1813 1
O O4 6 0.1979 0.3957 0.2677 1
] | 4.915 | 0.069 | 0.6688 | 0.0698 |
MP | Tb3CuSnS7 | data_[Tb6Cu2Sn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.8190]
_cell_length_b [9.8190]
_cell_length_c [6.2132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Tb3CuSnS7]
_chemical_formula_sum '[Tb6 Cu2 Sn2 S14]'
_cell_volume [518.7782]
_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
[
Tb Tb0 6 0.1491 0.7899 0.7727 1
Cu Cu1 2 0.0000 0.0000 0.1738 1
Sn Sn2 2 0.3333 0.6667 0.3385 1
S S3 6 0.0825 0.5192 0.5195 1
S S4 6 0.1134 0.8521 0.1998 1
S S5 2 0.3333 0.6667 0.9528 1
] | 1.555 | 0.005 | 0.4011 | 0.0088 |
MP | K5Nb(CN)8 | data_[K10Nb2C16N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [9.3371]
_cell_length_b [9.3371]
_cell_length_c [9.1918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [K5Nb(CN)8]
_chemical_formula_sum '[K10 Nb2 C16 N16]'
_cell_volume [801.3590]
_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 8 0.1253 0.7301 0.6036 1
K K1 2 0.0000 0.5000 0.2500 1
Nb Nb2 2 0.0000 0.0000 0.0000 1
C C3 8 0.0330 0.8652 0.2012 1
C C4 8 0.0643 0.7766 0.9426 1
N N5 8 0.0455 0.7971 0.3086 1
N N6 8 0.0997 0.6569 0.9192 1
] | 1.755 | 0.143 | 0.4267 | 0.1217 |
MP | Er2SiO5 | data_[Er16Si8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.4488]
_cell_length_b [6.7347]
_cell_length_c [10.3899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Er2SiO5]
_chemical_formula_sum '[Er16 Si8 O40]'
_cell_volume [855.5170]
_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
[
Er Er0 8 0.0365 0.2564 0.9663 1
Er Er1 8 0.1409 0.3772 0.3359 1
Si Si2 8 0.1818 0.0904 0.8073 1
O O3 8 0.0178 0.4039 0.3976 1
O O4 8 0.0885 0.0029 0.6394 1
O O5 8 0.1192 0.2883 0.8216 1
O O6 8 0.2014 0.0706 0.4381 1
O O7 8 0.2023 0.3531 0.1757 1
] | 4.759 | 0.0 | 0.6608 | 0.0 |
MP | K2ScAuBr6 | data_[K8Sc4Au4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.0012]
_cell_length_b [11.0012]
_cell_length_c [11.0012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2ScAuBr6]
_chemical_formula_sum '[K8 Sc4 Au4 Br24]'
_cell_volume [1331.4531]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Sc Sc1 4 0.0000 0.0000 0.0000 1
Au Au2 4 0.0000 0.0000 0.5000 1
Br Br3 24 0.0000 0.0000 0.2421 1
] | 1.741 | 0.079 | 0.425 | 0.0775 |
MP | NbP2NCl12 | data_[Nb4P8N4Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9698]
_cell_length_b [9.0395]
_cell_length_c [15.9264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7642]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NbP2NCl12]
_chemical_formula_sum '[Nb4 P8 N4 Cl48]'
_cell_volume [1953.4296]
_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 0.0000 1
P P1 8 0.1099 0.4300 0.7707 1
N N2 4 0.0000 0.3790 0.7500 1
Cl Cl3 8 0.0389 0.2575 0.0085 1
Cl Cl4 8 0.0682 0.0219 0.6514 1
Cl Cl5 8 0.1318 0.3707 0.3242 1
Cl Cl6 8 0.1577 0.0550 0.4727 1
Cl Cl7 8 0.1631 0.4356 0.6660 1
Cl Cl8 8 0.1930 0.2905 0.8511 1
] | 2.428 | 0.0 | 0.4988 | 0.0 |
MP | Cs2Pd(ICl2)2 | data_[Cs4Pd2I4Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.3937]
_cell_length_b [8.3937]
_cell_length_c [9.0462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Cs2Pd(ICl2)2]
_chemical_formula_sum '[Cs4 Pd2 I4 Cl8]'
_cell_volume [637.3434]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2500 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
I I2 4 0.0000 0.0000 0.3422 1
Cl Cl3 8 0.1967 0.1967 0.0000 1
] | 0.922 | 0.0 | 0.3003 | 0.0 |
MP | Sr2CoO4 | data_[Sr8Co4O16]
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 [P1]
_cell_length_a [6.8098]
_cell_length_b [7.8672]
_cell_length_c [8.6928]
_cell_angle_alpha [116.8821]
_cell_angle_beta [97.0691]
_cell_angle_gamma [106.8178]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sr2CoO4]
_chemical_formula_sum '[Sr8 Co4 O16]'
_cell_volume [379.6336]
_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 1 0.2814 0.4774 0.3200 1
Sr Sr1 1 0.2818 0.9836 0.3203 1
Sr Sr2 1 0.2822 0.7259 0.8187 1
Sr Sr3 1 0.2824 0.2342 0.8194 1
Sr Sr4 1 0.7177 0.0214 0.6772 1
Sr Sr5 1 0.7181 0.5147 0.6775 1
Sr Sr6 1 0.7182 0.2659 0.1798 1
Sr Sr7 1 0.7183 0.7728 0.1799 1
Co Co8 1 0.0001 0.7475 0.4954 1
Co Co9 1 0.0009 0.2491 0.4983 1
Co Co10 1 0.0010 0.9918 0.9831 1
Co Co11 1 0.9994 0.5002 0.0011 1
O O12 1 0.0003 0.7606 0.0047 1
O O13 1 0.0006 0.8744 0.7476 1
O O14 1 0.0008 0.0137 0.5046 1
O O15 1 0.0012 0.1345 0.2689 1
O O16 1 0.3075 0.8645 0.5754 1
O O17 1 0.3075 0.6124 0.0740 1
O O18 1 0.3180 0.1249 0.0871 1
O O19 1 0.3185 0.3702 0.5804 1
O O20 1 0.6814 0.8831 0.9268 1
O O21 1 0.6823 0.1299 0.4219 1
O O22 1 0.6912 0.3831 0.9194 1
O O23 1 0.6929 0.6361 0.4224 1
O O24 1 0.9985 0.4902 0.5033 1
O O25 1 0.9987 0.2436 0.0038 1
O O26 1 0.9994 0.3701 0.7417 1
O O27 1 0.9998 0.6241 0.2476 1
] | 0.024 | 0.029 | 0.0212 | 0.0354 |
MP | LiSbS | data_[Li2Sb2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4390]
_cell_length_b [4.5348]
_cell_length_c [7.1736]
_cell_angle_alpha [88.8405]
_cell_angle_beta [89.7654]
_cell_angle_gamma [89.7509]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiSbS]
_chemical_formula_sum '[Li2 Sb2 S2]'
_cell_volume [144.3709]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1024 0.5859 0.0155 1
Li Li1 1 0.6015 0.0833 0.0087 1
Sb Sb2 1 0.0742 0.0270 0.5021 1
Sb Sb3 1 0.5798 0.5912 0.5200 1
S S4 1 0.0989 0.0783 0.1601 1
S S5 1 0.6008 0.5855 0.8632 1
] | 0.386 | 0.0 | 0.1724 | 0.0 |
MP | Al11(PO4)12 | data_[Al66P72O288]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [14.2304]
_cell_length_b [14.2304]
_cell_length_c [42.7292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Al11(PO4)12]
_chemical_formula_sum '[Al66 P72 O288]'
_cell_volume [7493.5839]
_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
[
Al Al0 36 0.0004 0.3305 0.6357 1
Al Al1 18 0.0000 0.3735 0.7500 1
Al Al2 12 0.0000 0.0000 0.1141 1
P P3 36 0.0870 0.5172 0.5840 1
P P4 36 0.0904 0.5163 0.8129 1
O O5 36 0.0234 0.2562 0.1714 1
O O6 36 0.0287 0.4477 0.0915 1
O O7 36 0.0303 0.4462 0.5550 1
O O8 36 0.0314 0.4577 0.7826 1
O O9 36 0.0362 0.4549 0.3241 1
O O10 36 0.0370 0.2589 0.9455 1
O O11 36 0.0475 0.9255 0.6406 1
O O12 36 0.0522 0.9270 0.4116 1
] | 0.062 | 0.058 | 0.0446 | 0.061 |
MP | Eu2CuH4(SO6)2 | data_[Eu4Cu2H8S4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
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 [P2_1/c]
_cell_length_a [6.4621]
_cell_length_b [6.9890]
_cell_length_c [10.9450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.3635]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Eu2CuH4(SO6)2]
_chemical_formula_sum '[Eu4 Cu2 H8 S4 O24]'
_cell_volume [489.0604]
_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
[
Eu Eu0 4 0.0829 0.0124 0.8250 1
Cu Cu1 2 0.0000 0.0000 0.5000 1
H H2 4 0.2439 0.6982 0.1185 1
H H3 4 0.2731 0.6062 0.8955 1
S S4 4 0.3587 0.1727 0.1307 1
O O5 4 0.0995 0.6697 0.1299 1
O O6 4 0.1248 0.6445 0.8835 1
O O7 4 0.2033 0.0547 0.0449 1
O O8 4 0.2512 0.1967 0.2431 1
O O9 4 0.3978 0.1442 0.5738 1
O O10 4 0.4486 0.5610 0.3361 1
] | 0.196 | 0.0 | 0.1066 | 0.0 |
MP | RbIn5S8 | data_[Rb2In10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.3078]
_cell_length_b [3.9270]
_cell_length_c [9.3968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2623]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbIn5S8]
_chemical_formula_sum '[Rb2 In10 S16]'
_cell_volume [696.2159]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0000 0.5000 0.5000 1
In In1 4 0.1475 0.5000 0.9189 1
In In2 4 0.2117 0.5000 0.3392 1
In In3 2 0.0000 0.0000 0.0000 1
S S4 4 0.0737 0.0000 0.7928 1
S S5 4 0.0837 0.5000 0.1297 1
S S6 4 0.1659 0.0000 0.4796 1
S S7 4 0.2363 0.0000 0.1527 1
] | 1.263 | 0.0 | 0.359 | 0.0 |
MP | Li4Ti2Cr3Ni3O16 | data_[Li8Ti4Cr6Ni6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2324]
_cell_length_b [5.8018]
_cell_length_c [9.4527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti2Cr3Ni3O16]
_chemical_formula_sum '[Li8 Ti4 Cr6 Ni6 O32]'
_cell_volume [560.7557]
_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 0.0023 0.0000 0.0072 1
Li Li1 2 0.0029 0.0000 0.5048 1
Li Li2 2 0.1634 0.5000 0.6040 1
Li Li3 2 0.3394 0.0000 0.1082 1
Ti Ti4 2 0.1680 0.5000 0.0019 1
Ti Ti5 2 0.3369 0.0000 0.4998 1
Cr Cr6 4 0.4087 0.2448 0.7804 1
Cr Cr7 2 0.3292 0.5000 0.2785 1
Ni Ni8 4 0.0879 0.2550 0.2881 1
Ni Ni9 2 0.1704 0.0000 0.7911 1
O O10 4 0.0794 0.2565 0.9082 1
O O11 4 0.2499 0.2822 0.1565 1
O O12 4 0.2643 0.2259 0.6582 1
O O13 4 0.4089 0.2539 0.4045 1
O O14 2 0.0260 0.5000 0.1670 1
O O15 2 0.1637 0.0000 0.4043 1
O O16 2 0.1723 0.5000 0.3892 1
O O17 2 0.3313 0.5000 0.9000 1
O O18 2 0.3512 0.0000 0.8966 1
O O19 2 0.4795 0.0000 0.6579 1
O O20 2 0.4924 0.5000 0.6961 1
O O21 2 0.4998 0.5000 0.1961 1
] | 0.328 | 0.087 | 0.1541 | 0.0835 |
MP | Tm2MgSe4 | data_[Tm8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.5397]
_cell_length_b [8.5397]
_cell_length_c [8.8311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Tm2MgSe4]
_chemical_formula_sum '[Tm8 Mg4 Se16]'
_cell_volume [644.0197]
_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 8 0.1319 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0649 0.1949 0.3144 1
] | 2.051 | 0.115 | 0.4607 | 0.1033 |
MP | Zn(PtO2)3 | data_[Zn2Pt6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.2049]
_cell_length_b [10.0633]
_cell_length_c [3.2238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zn(PtO2)3]
_chemical_formula_sum '[Zn2 Pt6 O12]'
_cell_volume [233.7446]
_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
[
Zn Zn0 2 0.0000 0.5000 0.0000 1
Pt Pt1 4 0.2500 0.2500 0.5000 1
Pt Pt2 2 0.0000 0.0000 0.0000 1
O O3 8 0.2106 0.1275 0.0000 1
O O4 4 0.0000 0.3511 0.5000 1
] | 0.305 | 0.0 | 0.1464 | 0.0 |
MP | Rb4Ge3B6O17 | data_[Rb16Ge12B24O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.0548]
_cell_length_b [7.0750]
_cell_length_c [20.6935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Rb4Ge3B6O17]
_chemical_formula_sum '[Rb16 Ge12 B24 O68]'
_cell_volume [1711.8999]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1810 0.2409 0.1561 1
Rb Rb1 4 0.1914 0.2555 0.3413 1
Rb Rb2 4 0.3914 0.2686 0.8929 1
Rb Rb3 4 0.4828 0.1693 0.0786 1
Ge Ge4 4 0.0140 0.2756 0.8655 1
Ge Ge5 4 0.2999 0.3423 0.5371 1
Ge Ge6 4 0.3603 0.2717 0.6960 1
B B7 4 0.0061 0.7765 0.4966 1
B B8 4 0.0133 0.0701 0.7504 1
B B9 4 0.1555 0.0209 0.4932 1
B B10 4 0.1603 0.3046 0.7433 1
B B11 4 0.1925 0.3183 0.9786 1
B B12 4 0.4574 0.0948 0.2369 1
O O13 4 0.0148 0.9447 0.3238 1
O O14 4 0.0489 0.0193 0.0020 1
O O15 4 0.0820 0.4492 0.7364 1
O O16 4 0.1033 0.3513 0.0135 1
O O17 4 0.1333 0.1184 0.7461 1
O O18 4 0.1532 0.6396 0.4049 1
O O19 4 0.1812 0.2136 0.4882 1
O O20 4 0.2324 0.1139 0.9857 1
O O21 4 0.2704 0.3453 0.6178 1
O O22 4 0.2750 0.3564 0.7497 1
O O23 4 0.2973 0.4284 0.0056 1
O O24 4 0.3784 0.0271 0.6883 1
O O25 4 0.4321 0.2896 0.2159 1
O O26 4 0.4340 0.2480 0.4268 1
O O27 4 0.4359 0.2427 0.5452 1
O O28 4 0.4436 0.0551 0.3059 1
O O29 4 0.4940 0.3794 0.7209 1
] | 3.856 | 0.0 | 0.6088 | 0.0 |
MP | Rb4Ta2S11 | data_[Rb16Ta8S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.8602]
_cell_length_b [7.8437]
_cell_length_c [18.6696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Rb4Ta2S11]
_chemical_formula_sum '[Rb16 Ta8 S44]'
_cell_volume [2029.6708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0397 0.7897 0.2713 1
Rb Rb1 4 0.0855 0.8139 0.9731 1
Rb Rb2 4 0.2138 0.2047 0.1211 1
Rb Rb3 4 0.2309 0.3307 0.3733 1
Ta Ta4 4 0.0630 0.7412 0.5294 1
Ta Ta5 4 0.1199 0.7947 0.7103 1
S S6 4 0.0220 0.5423 0.6288 1
S S7 4 0.0237 0.9627 0.6213 1
S S8 4 0.0390 0.2513 0.2660 1
S S9 4 0.0712 0.6043 0.8124 1
S S10 4 0.0766 0.2518 0.9671 1
S S11 4 0.0983 0.4355 0.5433 1
S S12 4 0.1592 0.9738 0.4759 1
S S13 4 0.1771 0.7394 0.4249 1
S S14 4 0.1840 0.0142 0.7724 1
S S15 4 0.2365 0.7726 0.6084 1
S S16 4 0.2420 0.6020 0.1929 1
] | 1.779 | 0.006 | 0.4296 | 0.0101 |
MP | Li5Fe2(BO4)2 | data_[Li10Fe4B4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.6822]
_cell_length_b [5.2076]
_cell_length_c [10.7070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li5Fe2(BO4)2]
_chemical_formula_sum '[Li10 Fe4 B4 O16]'
_cell_volume [369.3896]
_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 0.1022 0.4294 0.3147 1
Li Li1 2 0.1124 0.1564 0.1628 1
Li Li2 2 0.2256 0.4130 0.5808 1
Li Li3 2 0.7803 0.0804 0.4203 1
Li Li4 2 0.8670 0.1522 0.7114 1
Fe Fe5 2 0.5008 0.4028 0.8452 1
Fe Fe6 2 0.5095 0.1023 0.1399 1
B B7 2 0.1863 0.0650 0.9305 1
B B8 2 0.8148 0.4134 0.0619 1
O O9 2 0.0586 0.0501 0.3362 1
O O10 2 0.2506 0.0575 0.5440 1
O O11 2 0.2523 0.3231 0.9227 1
O O12 2 0.3662 0.3866 0.2188 1
O O13 2 0.6242 0.1175 0.7862 1
O O14 2 0.7093 0.4396 0.4658 1
O O15 2 0.7801 0.1465 0.0708 1
O O16 2 0.9608 0.4780 0.6479 1
] | 2.111 | 0.059 | 0.4672 | 0.0618 |
MP | Li4Mn3Nb2Ni3O16 | data_[Li8Mn6Nb4Ni6O32]
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
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.3026]
_cell_length_b [5.8848]
_cell_length_c [9.6433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Mn3Nb2Ni3O16]
_chemical_formula_sum '[Li8 Mn6 Nb4 Ni6 O32]'
_cell_volume [584.6188]
_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 0.1727 0.5000 0.5982 1
Li Li1 2 0.3361 0.0000 0.1020 1
Li Li2 2 0.4964 0.5000 0.5040 1
Li Li3 2 0.4982 0.5000 0.0107 1
Mn Mn4 4 0.4129 0.2472 0.7844 1
Mn Mn5 2 0.3276 0.5000 0.2808 1
Nb Nb6 2 0.1519 0.5000 0.0145 1
Nb Nb7 2 0.3297 0.0000 0.5017 1
Ni Ni8 4 0.0844 0.2532 0.2874 1
Ni Ni9 2 0.1692 0.0000 0.7858 1
O O10 4 0.0785 0.2512 0.9043 1
O O11 4 0.2505 0.2846 0.1557 1
O O12 4 0.2699 0.2284 0.6612 1
O O13 4 0.4094 0.2539 0.4053 1
O O14 2 0.0179 0.5000 0.1462 1
O O15 2 0.1658 0.0000 0.4188 1
O O16 2 0.1752 0.5000 0.3902 1
O O17 2 0.3386 0.5000 0.8950 1
O O18 2 0.3429 0.0000 0.8898 1
O O19 2 0.4826 0.0000 0.6698 1
O O20 2 0.4920 0.5000 0.1957 1
O O21 2 0.4924 0.5000 0.6923 1
] | 0.447 | 0.039 | 0.1904 | 0.0447 |
MP | Li9Nd6Sb3TeO24 | data_[Li18Nd12Sb6Te2O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1018]
_cell_length_b [11.1030]
_cell_length_c [11.1372]
_cell_angle_alpha [109.9193]
_cell_angle_beta [108.6472]
_cell_angle_gamma [109.5298]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9Nd6Sb3TeO24]
_chemical_formula_sum '[Li18 Nd12 Sb6 Te2 O48]'
_cell_volume [1060.8081]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0374 0.2905 0.1080 1
Li Li1 1 0.1000 0.3502 0.7069 1
Li Li2 1 0.1191 0.7416 0.8707 1
Li Li3 1 0.1855 0.3854 0.9244 1
Li Li4 1 0.2487 0.3725 0.1210 1
Li Li5 1 0.2517 0.8752 0.6256 1
Li Li6 1 0.3166 0.2411 0.2114 1
Li Li7 1 0.3770 0.2514 0.6192 1
Li Li8 1 0.4009 0.1052 0.2536 1
Li Li9 1 0.4667 0.5672 0.2581 1
Li Li10 1 0.6055 0.8615 0.7252 1
Li Li11 1 0.6506 0.7832 0.3949 1
Li Li12 1 0.7217 0.7108 0.8397 1
Li Li13 1 0.7499 0.1271 0.3780 1
Li Li14 1 0.7559 0.0515 0.9586 1
Li Li15 1 0.7969 0.6152 0.0096 1
Li Li16 1 0.8667 0.2934 0.1640 1
Li Li17 1 0.8751 0.6327 0.2638 1
Nd Nd18 1 0.1212 0.2485 0.3857 1
Nd Nd19 1 0.1324 0.8836 0.2647 1
Nd Nd20 1 0.2437 0.1092 0.8666 1
Nd Nd21 1 0.2585 0.6329 0.3910 1
Nd Nd22 1 0.3669 0.6265 0.7449 1
Nd Nd23 1 0.3785 0.7629 0.1287 1
Nd Nd24 1 0.6125 0.2365 0.8609 1
Nd Nd25 1 0.6386 0.3708 0.2540 1
Nd Nd26 1 0.7405 0.3722 0.6162 1
Nd Nd27 1 0.7542 0.8840 0.1472 1
Nd Nd28 1 0.8633 0.1102 0.7340 1
Nd Nd29 1 0.8790 0.7425 0.6179 1
Sb Sb30 1 0.0020 0.9959 0.0047 1
Sb Sb31 1 0.0040 0.5033 0.5035 1
Sb Sb32 1 0.0073 0.0023 0.5077 1
Sb Sb33 1 0.4940 0.9951 0.9961 1
Sb Sb34 1 0.4999 0.9956 0.4997 1
Sb Sb35 1 0.5021 0.5002 0.4979 1
Te Te36 1 0.4991 0.4975 0.9937 1
Te Te37 1 0.9959 0.4953 0.9982 1
O O38 1 0.0417 0.4184 0.3318 1
O O39 1 0.0692 0.9002 0.8750 1
O O40 1 0.0874 0.1768 0.7108 1
O O41 1 0.0956 0.9180 0.6202 1
O O42 1 0.1053 0.1795 0.9923 1
O O43 1 0.1187 0.6830 0.0211 1
O O44 1 0.1204 0.4200 0.5873 1
O O45 1 0.1746 0.0927 0.4758 1
O O46 1 0.1773 0.0766 0.1989 1
O O47 1 0.1797 0.5036 0.1157 1
O O48 1 0.2037 0.6761 0.5874 1
O O49 1 0.2995 0.8755 0.4711 1
O O50 1 0.3168 0.4245 0.3120 1
O O51 1 0.3264 0.7985 0.9207 1
O O52 1 0.3282 0.5170 0.9010 1
O O53 1 0.3754 0.4038 0.5679 1
O O54 1 0.3787 0.9612 0.2997 1
O O55 1 0.3925 0.3881 0.0685 1
O O56 1 0.4054 0.0245 0.8267 1
O O57 1 0.4194 0.1240 0.0936 1
O O58 1 0.4257 0.3077 0.8289 1
O O59 1 0.4676 0.6671 0.5884 1
O O60 1 0.4769 0.7935 0.3788 1
O O61 1 0.5188 0.3213 0.3918 1
O O62 1 0.5234 0.1946 0.6148 1
O O63 1 0.5645 0.6832 0.1704 1
O O64 1 0.5850 0.8818 0.9072 1
O O65 1 0.5896 0.9734 0.1720 1
O O66 1 0.6072 0.6218 0.9345 1
O O67 1 0.6174 0.0243 0.7000 1
O O68 1 0.6216 0.5943 0.4149 1
O O69 1 0.6682 0.4786 0.0910 1
O O70 1 0.6697 0.1880 0.0673 1
O O71 1 0.6966 0.5793 0.6643 1
O O72 1 0.7000 0.1181 0.5285 1
O O73 1 0.8022 0.3263 0.4143 1
O O74 1 0.8062 0.4625 0.8738 1
O O75 1 0.8202 0.9328 0.8237 1
O O76 1 0.8383 0.9129 0.5400 1
O O77 1 0.8821 0.3048 0.9872 1
O O78 1 0.8850 0.5794 0.4083 1
O O79 1 0.8980 0.8274 0.0321 1
O O80 1 0.9115 0.0841 0.3925 1
O O81 1 0.9173 0.8285 0.3046 1
O O82 1 0.9319 0.1127 0.1263 1
O O83 1 0.9695 0.5846 0.6713 1
O O84 1 0.9952 0.3751 0.8215 1
O O85 1 0.9997 0.6147 0.1750 1
] | 3.262 | 0.021 | 0.5682 | 0.0275 |
MP | Sr2MnMoO6 | data_[Sr8Mn4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.0961]
_cell_length_b [8.0961]
_cell_length_c [8.1624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Sr2MnMoO6]
_chemical_formula_sum '[Sr8 Mn4 Mo4 O24]'
_cell_volume [535.0187]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.4873 1
Sr Sr1 2 0.0000 0.0000 0.0000 1
Sr Sr2 2 0.0000 0.0000 0.5000 1
Mn Mn3 4 0.2500 0.2500 0.7500 1
Mo Mo4 4 0.2500 0.2500 0.2500 1
O O5 8 0.0139 0.2071 0.2715 1
O O6 8 0.0140 0.7039 0.7318 1
O O7 8 0.2275 0.7695 0.9872 1
] | 1.255 | 0.006 | 0.3578 | 0.0101 |
MP | Li3VF5 | data_[Li12V4F20]
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 [P2_1/c]
_cell_length_a [7.7393]
_cell_length_b [6.9584]
_cell_length_c [7.8744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3VF5]
_chemical_formula_sum '[Li12 V4 F20]'
_cell_volume [423.8380]
_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 0.0028 0.5519 0.2176 1
Li Li1 4 0.2663 0.7216 0.9677 1
Li Li2 4 0.4645 0.5149 0.3127 1
V V3 4 0.2524 0.2357 0.5938 1
F F4 4 0.0232 0.7251 0.8836 1
F F5 4 0.2289 0.1397 0.3400 1
F F6 4 0.2385 0.5552 0.1628 1
F F7 4 0.3208 0.5151 0.5235 1
F F8 4 0.4830 0.7002 0.8460 1
] | 2.757 | 0.067 | 0.5283 | 0.0682 |
MP | TbTl(WO4)2 | data_[Tb4Tl4W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [C2/c]
_cell_length_a [10.9554]
_cell_length_b [10.6835]
_cell_length_c [7.4978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.2679]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TbTl(WO4)2]
_chemical_formula_sum '[Tb4 Tl4 W8 O32]'
_cell_volume [669.6017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.2242 0.2500 1
Tl Tl1 4 0.0000 0.2057 0.7500 1
W W2 8 0.1951 0.4948 0.2186 1
O O3 8 0.0203 0.3904 0.4675 1
O O4 8 0.1309 0.0855 0.1898 1
O O5 8 0.1871 0.4332 0.9408 1
O O6 8 0.2198 0.1566 0.6249 1
] | 2.97 | 0.0 | 0.5458 | 0.0 |
MP | SrLiNdCoO4 | data_[Sr1Li1Nd1Co1O4]
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
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.3599]
_cell_length_b [3.8701]
_cell_length_c [8.2847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [SrLiNdCoO4]
_chemical_formula_sum '[Sr1 Li1 Nd1 Co1 O4]'
_cell_volume [107.7261]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.6525 1
Li Li1 1 0.5000 0.5000 0.9253 1
Nd Nd2 1 0.5000 0.5000 0.3117 1
Co Co3 1 0.0000 0.0000 0.0475 1
O O4 1 0.0000 0.0000 0.3301 1
O O5 1 0.0000 0.5000 0.0888 1
O O6 1 0.5000 0.0000 0.8936 1
O O7 1 0.5000 0.5000 0.5839 1
] | 0.561 | 0.115 | 0.221 | 0.1033 |
MP | Li3Cr4(PO4)6 | data_[Li3Cr4P6O24]
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 [P1]
_cell_length_a [8.5497]
_cell_length_b [8.5661]
_cell_length_c [8.6431]
_cell_angle_alpha [119.0624]
_cell_angle_beta [90.2272]
_cell_angle_gamma [119.7559]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Cr4(PO4)6]
_chemical_formula_sum '[Li3 Cr4 P6 O24]'
_cell_volume [454.6075]
_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 0.1071 0.3658 0.6607 1
Li Li1 1 0.6441 0.6138 0.9454 1
Li Li2 1 0.9699 0.6196 0.4420 1
Cr Cr3 1 0.1509 0.7959 0.9267 1
Cr Cr4 1 0.3550 0.2011 0.5677 1
Cr Cr5 1 0.6382 0.7892 0.4248 1
Cr Cr6 1 0.8475 0.2015 0.0708 1
P P7 1 0.0358 0.0001 0.7474 1
P P8 1 0.2487 0.7201 0.2582 1
P P9 1 0.4740 0.7210 0.7568 1
P P10 1 0.5280 0.2787 0.2402 1
P P11 1 0.7529 0.2775 0.7432 1
P P12 1 0.9573 0.9997 0.2474 1
O O13 1 0.0540 0.8217 0.7353 1
O O14 1 0.0643 0.5156 0.2217 1
O O15 1 0.1156 0.1330 0.4326 1
O O16 1 0.2203 0.1784 0.7512 1
O O17 1 0.2429 0.7580 0.1036 1
O O18 1 0.2712 0.9019 0.4491 1
O O19 1 0.2761 0.6793 0.7564 1
O O20 1 0.3753 0.0873 0.0474 1
O O21 1 0.4153 0.6926 0.2654 1
O O22 1 0.4556 0.5162 0.7205 1
O O23 1 0.4790 0.2302 0.3889 1
O O24 1 0.5225 0.7643 0.6058 1
O O25 1 0.5456 0.4837 0.2868 1
O O26 1 0.5993 0.3222 0.7433 1
O O27 1 0.6300 0.9035 0.9501 1
O O28 1 0.7237 0.0891 0.5519 1
O O29 1 0.7282 0.3207 0.2411 1
O O30 1 0.7592 0.2387 0.8981 1
O O31 1 0.7639 0.8191 0.2353 1
O O32 1 0.8749 0.8643 0.5589 1
O O33 1 0.9408 0.1745 0.2510 1
O O34 1 0.9479 0.4748 0.7817 1
O O35 1 0.9900 0.8706 0.0672 1
O O36 1 0.9926 0.1162 0.9228 1
] | 0.07 | 0.047 | 0.0489 | 0.0518 |
MP | KH6C2S2NO4 | data_[K4H24C8S8N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [P2_1/c]
_cell_length_a [7.7828]
_cell_length_b [8.6487]
_cell_length_c [12.1594]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KH6C2S2NO4]
_chemical_formula_sum '[K4 H24 C8 S8 N4 O16]'
_cell_volume [780.8676]
_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 0.4291 0.0245 0.2114 1
H H1 4 0.0019 0.2167 0.8282 1
H H2 4 0.0626 0.1581 0.9779 1
H H3 4 0.0843 0.6007 0.8897 1
H H4 4 0.1439 0.5993 0.0452 1
H H5 4 0.2343 0.2170 0.9131 1
H H6 4 0.2629 0.0230 0.4733 1
C C7 4 0.1037 0.1604 0.8993 1
C C8 4 0.1939 0.5881 0.9704 1
S S9 4 0.1230 0.5323 0.3557 1
S S10 4 0.3579 0.7351 0.9803 1
N N11 4 0.2629 0.6002 0.4722 1
O O12 4 0.0555 0.1046 0.1695 1
O O13 4 0.1959 0.5299 0.2576 1
O O14 4 0.4397 0.7058 0.8879 1
O O15 4 0.4824 0.7268 0.0977 1
] | 5.496 | 0.279 | 0.6969 | 0.1983 |
MP | Gd2Se2O | data_[Gd8Se8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.2652]
_cell_length_b [3.9749]
_cell_length_c [7.1030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Gd2Se2O]
_chemical_formula_sum '[Gd8 Se8 O4]'
_cell_volume [459.2262]
_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 0.0384 0.2500 0.6981 1
Gd Gd1 4 0.1613 0.2500 0.2593 1
Se Se2 4 0.0999 0.7500 0.0098 1
Se Se3 4 0.1799 0.7500 0.5517 1
O O4 4 0.0307 0.2500 0.3715 1
] | 1.419 | 0.006 | 0.3823 | 0.0101 |
MP | KBi2F7 | data_[K1Bi2F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9838]
_cell_length_b [4.3270]
_cell_length_c [10.7767]
_cell_angle_alpha [88.6481]
_cell_angle_beta [87.2524]
_cell_angle_gamma [63.0443]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBi2F7]
_chemical_formula_sum '[K1 Bi2 F7]'
_cell_volume [165.3968]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.7272 0.6589 0.6706 1
Bi Bi1 1 0.3731 0.1988 0.3383 1
Bi Bi2 1 0.9488 0.1015 0.9773 1
F F3 1 0.0457 0.0028 0.7775 1
F F4 1 0.0522 0.9665 0.2565 1
F F5 1 0.1294 0.0674 0.5147 1
F F6 1 0.3830 0.3243 0.8904 1
F F7 1 0.3984 0.2827 0.1320 1
F F8 1 0.6915 0.6880 0.9849 1
F F9 1 0.7274 0.6137 0.3624 1
] | 4.676 | 0.069 | 0.6564 | 0.0698 |
MP | UCd(PbO3)2 | data_[U2Cd2Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cd 1.6900 1.5500 1.0900
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 [5.9610]
_cell_length_b [6.1455]
_cell_length_c [10.4002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3710]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UCd(PbO3)2]
_chemical_formula_sum '[U2 Cd2 Pb4 O12]'
_cell_volume [314.4717]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.5000 0.0000 0.0000 1
Cd Cd1 2 0.0000 0.0000 0.5000 1
Pb Pb2 4 0.2427 0.5413 0.7469 1
O O3 4 0.1637 0.6778 0.4567 1
O O4 4 0.2760 0.2146 0.4487 1
O O5 4 0.3640 0.5300 0.2626 1
] | 1.65 | 0.016 | 0.4135 | 0.0221 |
MP | NaV3P2O13 | data_[Na4V12P8O52]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.4685]
_cell_length_b [12.0865]
_cell_length_c [10.2202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [NaV3P2O13]
_chemical_formula_sum '[Na4 V12 P8 O52]'
_cell_volume [1046.0926]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1471 0.5407 0.7851 1
V V1 4 0.0004 0.8662 0.9752 1
V V2 4 0.0011 0.3635 0.0221 1
V V3 4 0.1834 0.2467 0.7494 1
P P4 4 0.1193 0.1190 0.0140 1
P P5 4 0.1208 0.3799 0.4877 1
O O6 4 0.0010 0.7926 0.5580 1
O O7 4 0.0023 0.7063 0.9408 1
O O8 4 0.0563 0.4933 0.4408 1
O O9 4 0.0574 0.0048 0.0569 1
O O10 4 0.0947 0.4095 0.1483 1
O O11 4 0.1022 0.0899 0.3523 1
O O12 4 0.1240 0.7490 0.2496 1
O O13 4 0.1371 0.3790 0.6397 1
O O14 4 0.1377 0.1628 0.6045 1
O O15 4 0.1390 0.1248 0.8629 1
O O16 4 0.1396 0.3418 0.8920 1
O O17 4 0.2173 0.8561 0.9229 1
O O18 4 0.2179 0.6389 0.5818 1
] | 2.167 | 0.0 | 0.473 | 0.0 |
MP | Ba5Re3O16 | data_[Ba10Re6O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [11.0786]
_cell_length_b [11.0786]
_cell_length_c [7.9638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Ba5Re3O16]
_chemical_formula_sum '[Ba10 Re6 O32]'
_cell_volume [846.4895]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.2602 0.7396 1
Ba Ba1 4 0.3333 0.6667 0.0029 1
Re Re2 6 0.0000 0.3900 0.2949 1
O O3 12 0.1307 0.5538 0.7591 1
O O4 12 0.1314 0.3858 0.4354 1
O O5 6 0.0000 0.2969 0.1157 1
O O6 2 0.0000 0.0000 0.1794 1
] | 0.51 | 0.0 | 0.2077 | 0.0 |
MP | Y9Al(GeS7)3 | data_[Y54Al6Ge18S126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [16.9824]
_cell_length_b [16.9824]
_cell_length_c [17.6245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Y9Al(GeS7)3]
_chemical_formula_sum '[Y54 Al6 Ge18 S126]'
_cell_volume [4401.9302]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 9 0.0258 0.8407 0.6210 1
Y Y1 9 0.0273 0.8314 0.9627 1
Y Y2 9 0.0278 0.8321 0.2882 1
Y Y3 9 0.1645 0.4718 0.4542 1
Y Y4 9 0.1657 0.4702 0.1300 1
Y Y5 9 0.1741 0.4810 0.7877 1
Al Al6 3 0.0000 0.0000 0.3910 1
Al Al7 3 0.0000 0.0000 0.8909 1
Ge Ge8 9 0.0001 0.3339 0.5985 1
Ge Ge9 9 0.0001 0.6657 0.4319 1
S S10 9 0.0011 0.3297 0.0572 1
S S11 9 0.0019 0.6716 0.5573 1
S S12 9 0.0143 0.4596 0.5444 1
S S13 9 0.0151 0.8887 0.8179 1
S S14 9 0.0171 0.4602 0.2110 1
S S15 9 0.0179 0.8780 0.1400 1
S S16 9 0.0185 0.8876 0.4696 1
S S17 9 0.0243 0.4633 0.8793 1
S S18 9 0.1264 0.0152 0.3181 1
S S19 9 0.1264 0.7801 0.7118 1
S S20 9 0.1285 0.7742 0.0451 1
S S21 9 0.1286 0.7730 0.3779 1
S S22 9 0.1307 0.0175 0.9694 1
S S23 9 0.1399 0.0182 0.6399 1
] | 2.196 | 0.003 | 0.476 | 0.0058 |
MP | KEr(PO3)4 | data_[K2Er2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3261]
_cell_length_b [8.3921]
_cell_length_c [7.9191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KEr(PO3)4]
_chemical_formula_sum '[K2 Er2 P8 O24]'
_cell_volume [486.7214]
_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 0.2674 0.8110 0.7169 1
Er Er1 2 0.2386 0.5023 0.2422 1
P P2 2 0.0052 0.3494 0.6180 1
P P3 2 0.0968 0.0848 0.0970 1
P P4 2 0.3879 0.2539 0.6013 1
P P5 2 0.4353 0.8762 0.0907 1
O O6 2 0.0097 0.4650 0.7791 1
O O7 2 0.0152 0.0540 0.9242 1
O O8 2 0.0360 0.4452 0.4609 1
O O9 2 0.0918 0.2487 0.1707 1
O O10 2 0.1605 0.7441 0.3824 1
O O11 2 0.1802 0.2394 0.6615 1
O O12 2 0.3075 0.0316 0.1017 1
O O13 2 0.3229 0.7279 0.0714 1
O O14 2 0.3909 0.3133 0.4232 1
O O15 2 0.4283 0.4053 0.0442 1
O O16 2 0.4657 0.3937 0.7253 1
O O17 2 0.4797 0.0995 0.6456 1
] | 5.295 | 0.015 | 0.6875 | 0.021 |
MP | LiGaO2 | data_[Li4Ga4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.4665]
_cell_length_b [6.4571]
_cell_length_c [5.0941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiGaO2]
_chemical_formula_sum '[Li4 Ga4 O8]'
_cell_volume [179.8093]
_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 0.0823 0.6244 0.0001 1
Ga Ga1 4 0.0811 0.1261 0.0046 1
O O2 4 0.0688 0.1125 0.3726 1
O O3 4 0.0928 0.6382 0.3959 1
] | 3.198 | 0.0 | 0.5635 | 0.0 |
MP | K9(FeO4)2 | data_[K72Fe16O64]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.6089]
_cell_length_b [13.0654]
_cell_length_c [13.5879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K9(FeO4)2]
_chemical_formula_sum '[K72 Fe16 O64]'
_cell_volume [2943.5629]
_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 0.0862 0.0097 0.0391 1
K K1 8 0.0895 0.1978 0.2169 1
K K2 8 0.0961 0.4834 0.4721 1
K K3 8 0.1007 0.2857 0.7135 1
K K4 8 0.1524 0.2456 0.9654 1
K K5 8 0.2042 0.1083 0.3903 1
K K6 8 0.2048 0.4054 0.1580 1
K K7 8 0.2478 0.1537 0.6199 1
K K8 4 0.0000 0.0394 0.7500 1
K K9 4 0.0000 0.4438 0.2500 1
Fe Fe10 8 0.0377 0.2362 0.4807 1
Fe Fe11 8 0.2429 0.4185 0.8387 1
O O12 8 0.0047 0.1773 0.9076 1
O O13 8 0.0293 0.3417 0.0779 1
O O14 8 0.0374 0.1269 0.3908 1
O O15 8 0.1413 0.4716 0.7911 1
O O16 8 0.1436 0.2844 0.5165 1
O O17 8 0.1740 0.0069 0.2167 1
O O18 8 0.2463 0.0618 0.0215 1
O O19 8 0.2484 0.2201 0.2034 1
] | 0.008 | 0.186 | 0.0088 | 0.1479 |
MP | Ba2InBiSe5 | data_[Ba8In4Bi4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3791]
_cell_length_b [19.4554]
_cell_length_c [13.4281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2InBiSe5]
_chemical_formula_sum '[Ba8 In4 Bi4 Se20]'
_cell_volume [1144.0275]
_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 0.0000 0.3719 0.9802 1
Ba Ba1 4 0.0000 0.3868 0.3541 1
In In2 4 0.0000 0.0592 0.1117 1
Bi Bi3 4 0.0000 0.2827 0.6910 1
Se Se4 4 0.0000 0.0034 0.4425 1
Se Se5 4 0.0000 0.1418 0.6697 1
Se Se6 4 0.0000 0.1875 0.0359 1
Se Se7 4 0.0000 0.2165 0.3364 1
Se Se8 4 0.0000 0.4541 0.7239 1
] | 1.061 | 0.0 | 0.3257 | 0.0 |
MP | PrHfO4 | data_[Pr16Hf16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.8273]
_cell_length_b [10.8273]
_cell_length_c [10.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [PrHfO4]
_chemical_formula_sum '[Pr16 Hf16 O64]'
_cell_volume [1269.2964]
_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
[
Pr Pr0 12 0.1226 0.6241 0.6230 1
Pr Pr1 4 0.1251 0.1251 0.1251 1
Hf Hf2 12 0.1163 0.1203 0.6179 1
Hf Hf3 4 0.1230 0.8770 0.3770 1
O O4 12 0.0010 0.9956 0.2822 1
O O5 12 0.0011 0.5015 0.7696 1
O O6 12 0.0351 0.7443 0.2488 1
O O7 12 0.0398 0.2506 0.7514 1
O O8 4 0.0028 0.0028 0.0028 1
O O9 4 0.0102 0.5102 0.9898 1
O O10 4 0.2434 0.7566 0.2566 1
O O11 4 0.2488 0.7488 0.7512 1
] | 0.301 | 0.09 | 0.1451 | 0.0857 |
MP | NdPO4 | data_[Nd3P3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [7.1674]
_cell_length_b [7.1674]
_cell_length_c [6.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [NdPO4]
_chemical_formula_sum '[Nd3 P3 O12]'
_cell_volume [284.8162]
_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
[
Nd Nd0 3 0.0000 0.5000 0.6667 1
P P1 3 0.0000 0.5000 0.1667 1
O O2 12 0.1371 0.4460 0.3157 1
] | 5.309 | 0.033 | 0.6882 | 0.0392 |
MP | Li4SnS4 | data_[Li16Sn4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3194]
_cell_length_b [7.9512]
_cell_length_c [6.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li4SnS4]
_chemical_formula_sum '[Li16 Sn4 S16]'
_cell_volume [727.1857]
_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 0.1778 0.0037 0.1782 1
Li Li1 4 0.0000 0.0000 0.0000 1
Li Li2 4 0.0902 0.7500 0.6319 1
Sn Sn3 4 0.0913 0.2500 0.6416 1
S S4 8 0.1599 0.5001 0.7886 1
S S5 4 0.0704 0.7500 0.2375 1
S S6 4 0.0828 0.2500 0.2640 1
] | 2.356 | 0.0 | 0.492 | 0.0 |
MP | Li2CuF5 | data_[Li4Cu2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0221]
_cell_length_b [5.6313]
_cell_length_c [7.4939]
_cell_angle_alpha [97.4140]
_cell_angle_beta [106.1439]
_cell_angle_gamma [115.1612]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2CuF5]
_chemical_formula_sum '[Li4 Cu2 F10]'
_cell_volume [176.6547]
_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 0.1318 0.4893 0.7600 1
Li Li1 2 0.4273 0.0469 0.7839 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
Cu Cu3 1 0.5000 0.5000 0.5000 1
F F4 2 0.0145 0.2242 0.2266 1
F F5 2 0.1228 0.7903 0.1532 1
F F6 2 0.3077 0.6969 0.5402 1
F F7 2 0.3169 0.2883 0.6385 1
F F8 2 0.4443 0.2205 0.0441 1
] | 0.55 | 0.002 | 0.2182 | 0.0042 |
MP | Na2PbO2 | data_[Na16Pb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [17.1716]
_cell_length_b [7.0227]
_cell_length_c [6.0567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2PbO2]
_chemical_formula_sum '[Na16 Pb8 O16]'
_cell_volume [730.3823]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1336 0.1250 0.5841 1
Na Na1 4 0.0000 0.1424 0.2500 1
Na Na2 4 0.0000 0.3773 0.7500 1
Pb Pb3 8 0.1621 0.3665 0.0667 1
O O4 8 0.0865 0.1490 0.9370 1
O O5 8 0.0969 0.3960 0.3893 1
] | 2.467 | 0.0 | 0.5025 | 0.0 |
MP | HoMn2O5 | data_[Ho4Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.3237]
_cell_length_b [8.5531]
_cell_length_c [5.7839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [HoMn2O5]
_chemical_formula_sum '[Ho4 Mn8 O20]'
_cell_volume [362.3051]
_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
[
Ho Ho0 4 0.1379 0.1705 0.0000 1
Mn Mn1 4 0.0000 0.5000 0.2534 1
Mn Mn2 4 0.0881 0.8485 0.5000 1
O O3 8 0.1067 0.7073 0.2394 1
O O4 4 0.0000 0.0000 0.2691 1
O O5 4 0.1516 0.4312 0.5000 1
O O6 4 0.1646 0.4425 0.0000 1
] | 1.155 | 0.0 | 0.3417 | 0.0 |
MP | K5BaNbAs4 | data_[K20Ba4Nb4As16]
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
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [10.4267]
_cell_length_b [18.2912]
_cell_length_c [8.1924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [K5BaNbAs4]
_chemical_formula_sum '[K20 Ba4 Nb4 As16]'
_cell_volume [1562.0761]
_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 0.0044 0.4704 0.6090 1
K K1 4 0.2074 0.2665 0.6098 1
K K2 4 0.2166 0.0701 0.7790 1
K K3 4 0.2800 0.4323 0.3014 1
K K4 4 0.4946 0.3595 0.7869 1
Ba Ba5 4 0.2988 0.2348 0.1057 1
Nb Nb6 4 0.4983 0.1668 0.5017 1
As As7 4 0.0013 0.2022 0.8988 1
As As8 4 0.2014 0.3959 0.9149 1
As As9 4 0.3010 0.1038 0.3905 1
As As10 4 0.4962 0.1713 0.8095 1
] | 1.109 | 0.0 | 0.334 | 0.0 |
MP | Li(FeO2)3 | data_[Li4Fe12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.9004]
_cell_length_b [5.1474]
_cell_length_c [10.5634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li(FeO2)3]
_chemical_formula_sum '[Li4 Fe12 O24]'
_cell_volume [464.2697]
_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 0.3377 0.9166 0.7533 1
Fe Fe1 4 0.0866 0.4157 0.5067 1
Fe Fe2 4 0.2454 0.0850 0.9908 1
Fe Fe3 4 0.4191 0.4188 0.5066 1
O O4 4 0.0515 0.2489 0.8998 1
O O5 4 0.1309 0.0694 0.5999 1
O O6 4 0.2208 0.2320 0.3980 1
O O7 4 0.2839 0.3888 0.1004 1
O O8 4 0.3758 0.2347 0.8979 1
O O9 4 0.4357 0.0681 0.6021 1
] | 0.417 | 0.128 | 0.1817 | 0.112 |
MP | Cs2BiPWO8 | data_[Cs16Bi8P8W8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [7.2468]
_cell_length_b [12.8620]
_cell_length_c [21.8581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Cs2BiPWO8]
_chemical_formula_sum '[Cs16 Bi8 P8 W8 O64]'
_cell_volume [2037.3500]
_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
[
Cs Cs0 16 0.0309 0.0846 0.1585 1
Bi Bi1 8 0.2500 0.1612 0.5000 1
P P2 8 0.2500 0.0734 0.0000 1
W W3 8 0.0000 0.2500 0.3440 1
O O4 16 0.0638 0.1407 0.7964 1
O O5 16 0.0807 0.1476 0.0080 1
O O6 16 0.1990 0.2139 0.3912 1
O O7 16 0.2294 0.0011 0.5559 1
] | 3.928 | 0.0 | 0.6133 | 0.0 |
MP | LaPrCr2O6 | data_[La2Pr2Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pr 1.1300 1.8500 1.0600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.8830]
_cell_length_b [5.5684]
_cell_length_c [5.5988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [LaPrCr2O6]
_chemical_formula_sum '[La2 Pr2 Cr4 O12]'
_cell_volume [245.7666]
_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 2 0.5000 0.2422 0.4670 1
Pr Pr1 2 0.0000 0.2599 0.5401 1
Cr Cr2 4 0.2490 0.2495 0.0003 1
O O3 4 0.2035 0.4651 0.2849 1
O O4 4 0.2926 0.0373 0.7128 1
O O5 2 0.0000 0.1656 0.9796 1
O O6 2 0.5000 0.3305 0.0172 1
] | 2.422 | 0.004 | 0.4983 | 0.0073 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.