Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
21
| CIF
stringlengths 763
2.95k
|
|---|---|---|---|
MPTS-52 | mp-608517 | EuSnPt | data_[Eu4Sn4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5886]
_cell_length_b [4.7196]
_cell_length_c [8.0351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuSnPt]
_chemical_formula_sum '[Eu4 Sn4 Pt4]'
_cell_volume [287.7779]
_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
[
Eu Eu0 4 0.0194 0.2500 0.3168 1.0
Sn Sn1 4 0.1644 0.2500 0.9247 1.0
Pt Pt2 4 0.2052 0.7500 0.1047 1.0
] |
MPTS-52 | mp-1200009 | YbCl3O13 | data_[Yb2Cl6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
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 [6.8743]
_cell_length_b [8.2137]
_cell_length_c [9.9995]
_cell_angle_alpha [75.9200]
_cell_angle_beta [74.9353]
_cell_angle_gamma [76.7487]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YbCl3O13]
_chemical_formula_sum '[Yb2 Cl6 O26]'
_cell_volume [520.4541]
_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
[
Yb Yb0 2 0.3605 0.3356 0.3208 1.0
Cl Cl1 2 0.1996 0.6829 0.5217 1.0
Cl Cl2 2 0.2333 0.6662 0.0079 1.0
Cl Cl3 2 0.2906 0.0994 0.6946 1.0
O O4 2 0.0125 0.6474 0.6271 1.0
O O5 2 0.0273 0.7171 0.9845 1.0
O O6 2 0.0941 0.0589 0.7717 1.0
O O7 2 0.1854 0.8616 0.4653 1.0
O O8 2 0.2281 0.5897 0.4087 1.0
O O9 2 0.2339 0.5138 0.1233 1.0
O O10 2 0.2685 0.2073 0.5569 1.0
O O11 2 0.2700 0.1437 0.1931 1.0
O O12 2 0.3082 0.7967 0.0410 1.0
O O13 2 0.3671 0.6089 0.8796 1.0
O O14 2 0.3705 0.6169 0.5931 1.0
O O15 2 0.3763 0.1844 0.7694 1.0
O O16 2 0.4340 0.9396 0.6678 1.0
] |
MPTS-52 | mp-1193158 | CoSi(OF)6 | data_[Co2Si2O12F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8947]
_cell_length_b [8.5733]
_cell_length_c [7.3551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoSi(OF)6]
_chemical_formula_sum '[Co2 Si2 O12 F12]'
_cell_volume [366.0663]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1.0
Si Si1 2 0.5000 0.0000 0.5000 1.0
O O2 4 0.0474 0.5296 0.2677 1.0
O O3 4 0.1203 0.6778 0.6021 1.0
O O4 4 0.2770 0.0960 0.0330 1.0
F F5 4 0.2709 0.1271 0.4682 1.0
F F6 4 0.3196 0.6472 0.9082 1.0
F F7 4 0.4471 0.5445 0.2177 1.0
] |
MPTS-52 | mp-559635 | Sr3CaIrO6 | data_[Sr18Ca6Ir6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8322]
_cell_length_b [9.8322]
_cell_length_c [11.5795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3CaIrO6]
_chemical_formula_sum '[Sr18 Ca6 Ir6 O36]'
_cell_volume [969.4463]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3637 0.2500 1.0
Ca Ca1 6 0.0000 0.0000 0.2500 1.0
Ir Ir2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0241 0.1802 0.3944 1.0
] |
MPTS-52 | mp-1203906 | Cs5Na(W2N5)2 | data_[Cs20Na4W16N40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4_1]
_cell_length_a [14.2424]
_cell_length_b [14.2424]
_cell_length_c [8.9557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [80]
_chemical_formula_structural [Cs5Na(W2N5)2]
_chemical_formula_sum '[Cs20 Na4 W16 N40]'
_cell_volume [1816.6255]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0967 0.1802 0.2150 1.0
Cs Cs1 8 0.1077 0.6728 0.0579 1.0
Cs Cs2 4 0.0000 0.0000 0.5198 1.0
Na Na3 4 0.0000 0.0000 0.0143 1.0
W W4 8 0.1029 0.2122 0.7512 1.0
W W5 8 0.1061 0.7002 0.5339 1.0
N N6 8 0.0120 0.2736 0.6266 1.0
N N7 8 0.0518 0.1195 0.8590 1.0
N N8 8 0.0883 0.6079 0.4020 1.0
N N9 8 0.1562 0.8071 0.4335 1.0
N N10 8 0.1572 0.3017 0.8802 1.0
] |
MPTS-52 | mp-6645 | Ba14Na14CaN6 | data_[Ba56Na56Ca4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [17.8689]
_cell_length_b [17.8689]
_cell_length_c [17.8689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba14Na14CaN6]
_chemical_formula_sum '[Ba56 Na56 Ca4 N24]'
_cell_volume [5705.5062]
_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 32 0.1070 0.1070 0.1070 1.0
Ba Ba1 24 0.0000 0.0000 0.2862 1.0
Na Na2 32 0.1711 0.1711 0.3289 1.0
Na Na3 24 0.0000 0.2500 0.2500 1.0
Ca Ca4 4 0.0000 0.0000 0.0000 1.0
N N5 24 0.0000 0.0000 0.1447 1.0
] |
MPTS-52 | mp-4991 | Tb2Sn2O7 | data_[Tb16Sn16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5259]
_cell_length_b [10.5259]
_cell_length_c [10.5259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tb2Sn2O7]
_chemical_formula_sum '[Tb16 Sn16 O56]'
_cell_volume [1166.2026]
_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
[
Tb Tb0 16 0.1250 0.1250 0.1250 1.0
Sn Sn1 16 0.1250 0.1250 0.6250 1.0
O O2 48 0.0000 0.0000 0.2864 1.0
O O3 8 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-569710 | RbNb3CuCl9 | data_[Rb2Nb6Cu2Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4557]
_cell_length_b [9.4708]
_cell_length_c [9.4746]
_cell_angle_alpha [119.7089]
_cell_angle_beta [105.5774]
_cell_angle_gamma [95.7301]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [RbNb3CuCl9]
_chemical_formula_sum '[Rb2 Nb6 Cu2 Cl18]'
_cell_volume [681.8129]
_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 0.3346 0.2612 0.4753 1.0
Nb Nb1 2 0.1332 0.3429 0.8974 1.0
Nb Nb2 2 0.1379 0.5768 0.2506 1.0
Nb Nb3 2 0.1407 0.6965 0.0182 1.0
Cu Cu4 2 0.3682 0.9452 0.8133 1.0
Cl Cl5 2 0.0014 0.6429 0.7273 1.0
Cl Cl6 2 0.0052 0.7718 0.4153 1.0
Cl Cl7 2 0.0095 0.9170 0.1429 1.0
Cl Cl8 2 0.3032 0.1475 0.7649 1.0
Cl Cl9 2 0.3205 0.4054 0.1765 1.0
Cl Cl10 2 0.3212 0.5477 0.9019 1.0
Cl Cl11 2 0.3239 0.6768 0.5726 1.0
Cl Cl12 2 0.3282 0.8244 0.3192 1.0
Cl Cl13 2 0.3303 0.9528 0.0497 1.0
] |
MPTS-52 | mp-607437 | Na2In5Au6 | data_[Na6In15Au18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [9.4789]
_cell_length_b [9.4789]
_cell_length_c [9.4789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Na2In5Au6]
_chemical_formula_sum '[Na6 In15 Au18]'
_cell_volume [851.6751]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.5000 0.1719 1.0
In In1 8 0.2834 0.2834 0.2834 1.0
In In2 6 0.0000 0.3377 0.5000 1.0
In In3 1 0.0000 0.0000 0.0000 1.0
Au Au4 12 0.0000 0.1731 0.2594 1.0
Au Au5 6 0.2650 0.5000 0.5000 1.0
] |
MPTS-52 | mp-607816 | UFeGe | data_[U4Fe4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.9139]
_cell_length_b [4.4367]
_cell_length_c [7.1366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [UFeGe]
_chemical_formula_sum '[U4 Fe4 Ge4]'
_cell_volume [218.3562]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.1952 0.2500 0.4833 1.0
U U1 2 0.2838 0.2500 0.9608 1.0
Fe Fe2 2 0.0299 0.7500 0.7390 1.0
Fe Fe3 2 0.4721 0.7500 0.3657 1.0
Ge Ge4 2 0.1249 0.7500 0.1966 1.0
Ge Ge5 2 0.4069 0.7500 0.7097 1.0
] |
MPTS-52 | mp-1190041 | Nb5Si3P | data_[Nb10Si6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.7552]
_cell_length_b [7.7552]
_cell_length_c [5.4795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Nb5Si3P]
_chemical_formula_sum '[Nb10 Si6 P2]'
_cell_volume [285.4033]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.2630 0.7500 1.0
Nb Nb1 4 0.3333 0.6667 0.5000 1.0
Si Si2 6 0.0000 0.4004 0.2500 1.0
P P3 2 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-18073 | K7TaAs4 | data_[K14Ta2As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.3712]
_cell_length_b [9.2486]
_cell_length_c [8.4187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [K7TaAs4]
_chemical_formula_sum '[K14 Ta2 As8]'
_cell_volume [807.5157]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2116 0.5341 0.3720 1.0
K K1 4 0.2172 0.1664 0.2095 1.0
K K2 2 0.0000 0.0343 0.8776 1.0
K K3 2 0.0000 0.3386 0.6618 1.0
K K4 2 0.0000 0.8917 0.3906 1.0
Ta Ta5 2 0.0000 0.6731 0.9987 1.0
As As6 4 0.2015 0.8062 0.0938 1.0
As As7 2 0.0000 0.4098 0.0779 1.0
As As8 2 0.0000 0.6821 0.7011 1.0
] |
MPTS-52 | mp-608402 | Zr2InPd2 | data_[Zr8In4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.0194]
_cell_length_b [8.0194]
_cell_length_c [7.2507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Zr2InPd2]
_chemical_formula_sum '[Zr8 In4 Pd8]'
_cell_volume [466.2905]
_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
[
Zr Zr0 4 0.1574 0.8426 0.0000 1.0
Zr Zr1 4 0.1855 0.8145 0.5000 1.0
In In2 4 0.0000 0.5000 0.2500 1.0
Pd Pd3 8 0.1280 0.1280 0.2795 1.0
] |
MPTS-52 | mp-1201046 | Se3(NO6)2 | data_[Se12N8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.7285]
_cell_length_b [6.5696]
_cell_length_c [12.1860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.4305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Se3(NO6)2]
_chemical_formula_sum '[Se12 N8 O48]'
_cell_volume [1073.5490]
_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
[
Se Se0 8 0.1298 0.1164 0.4652 1.0
Se Se1 4 0.0000 0.1877 0.7500 1.0
N N2 8 0.1780 0.3804 0.0980 1.0
O O3 8 0.0084 0.0159 0.8679 1.0
O O4 8 0.0803 0.3299 0.4853 1.0
O O5 8 0.1054 0.3064 0.7887 1.0
O O6 8 0.1655 0.3895 0.1818 1.0
O O7 8 0.1795 0.0315 0.0848 1.0
O O8 8 0.1922 0.1271 0.3795 1.0
] |
MPTS-52 | mp-18998 | Sr4Mn3O10 | data_[Sr16Mn12O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.5495]
_cell_length_b [12.5552]
_cell_length_c [12.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sr4Mn3O10]
_chemical_formula_sum '[Sr16 Mn12 O40]'
_cell_volume [898.2689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0292 0.3558 1.0
Sr Sr1 8 0.0000 0.2372 0.1115 1.0
Mn Mn2 8 0.0000 0.1325 0.8476 1.0
Mn Mn3 4 0.0000 0.0000 0.0000 1.0
O O4 16 0.2292 0.1095 0.9623 1.0
O O5 8 0.0000 0.0369 0.1450 1.0
O O6 8 0.0000 0.2227 0.3469 1.0
O O7 8 0.2500 0.1162 0.7500 1.0
] |
MPTS-52 | mp-607475 | Zr4In5Co2 | data_[Zr4In5Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
In 1.7800 1.5500 0.9400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5497]
_cell_length_b [3.3062]
_cell_length_c [9.1043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Zr4In5Co2]
_chemical_formula_sum '[Zr4 In5 Co2]'
_cell_volume [226.4190]
_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
[
Zr Zr0 2 0.1815 0.5000 0.8417 1.0
Zr Zr1 2 0.2006 0.5000 0.4399 1.0
In In2 2 0.1582 0.0000 0.1424 1.0
In In3 2 0.4578 0.0000 0.6685 1.0
In In4 1 0.5000 0.0000 0.0000 1.0
Co Co5 2 0.0759 0.0000 0.6338 1.0
] |
MPTS-52 | mp-18367 | Yb(Al4Co)2 | data_[Yb4Al32Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [12.4279]
_cell_length_b [14.4191]
_cell_length_c [3.9646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Yb(Al4Co)2]
_chemical_formula_sum '[Yb4 Al32 Co8]'
_cell_volume [710.4625]
_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
[
Yb Yb0 4 0.1591 0.8188 0.0000 1.0
Al Al1 4 0.0246 0.1327 0.5000 1.0
Al Al2 4 0.0485 0.6800 0.5000 1.0
Al Al3 4 0.0959 0.2542 0.0000 1.0
Al Al4 4 0.1608 0.3800 0.5000 1.0
Al Al5 4 0.1617 0.5450 0.0000 1.0
Al Al6 4 0.1681 0.9923 0.5000 1.0
Al Al7 4 0.2357 0.1741 0.5000 1.0
Al Al8 2 0.0000 0.0000 0.0000 1.0
Al Al9 2 0.0000 0.5000 0.5000 1.0
Co Co10 4 0.0342 0.4070 0.0000 1.0
Co Co11 4 0.1498 0.0980 0.0000 1.0
] |
MPTS-52 | mp-22528 | ThCrB4 | data_[Th4Cr4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [6.0405]
_cell_length_b [11.6796]
_cell_length_c [3.6325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [ThCrB4]
_chemical_formula_sum '[Th4 Cr4 B16]'
_cell_volume [256.2734]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.1233 0.8488 0.5000 1.0
Cr Cr1 4 0.1229 0.5820 0.5000 1.0
B B2 4 0.0242 0.3124 0.0000 1.0
B B3 4 0.1107 0.4552 0.0000 1.0
B B4 4 0.1429 0.0331 0.0000 1.0
B B5 4 0.2237 0.1815 0.0000 1.0
] |
MPTS-52 | mp-9368 | RbTmS2 | data_[Rb3Tm3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0270]
_cell_length_b [4.0270]
_cell_length_c [23.0086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbTmS2]
_chemical_formula_sum '[Rb3 Tm3 S6]'
_cell_volume [323.1382]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Tm Tm1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2299 1.0
] |
MPTS-52 | mp-9389 | HoCuGe | data_[Ho2Cu2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.2589]
_cell_length_b [4.2589]
_cell_length_c [7.1622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [HoCuGe]
_chemical_formula_sum '[Ho2 Cu2 Ge2]'
_cell_volume [112.5056]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.2505 1.0
Cu Cu1 2 0.3333 0.6667 0.0360 1.0
Ge Ge2 2 0.3333 0.6667 0.4743 1.0
] |
MPTS-52 | mp-6521 | LiLaTiO4 | data_[Li2La2Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7759]
_cell_length_b [3.7759]
_cell_length_c [12.3450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [LiLaTiO4]
_chemical_formula_sum '[Li2 La2 Ti2 O8]'
_cell_volume [176.0119]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.5000 1.0
La La1 2 0.0000 0.5000 0.1171 1.0
Ti Ti2 2 0.0000 0.5000 0.7060 1.0
O O3 4 0.0000 0.0000 0.2545 1.0
O O4 2 0.0000 0.5000 0.5607 1.0
O O5 2 0.0000 0.5000 0.9250 1.0
] |
MPTS-52 | mp-1204363 | SnH10C3Br3N | data_[Sn2H20C6Br6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.8610]
_cell_length_b [13.6104]
_cell_length_c [6.9865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [SnH10C3Br3N]
_chemical_formula_sum '[Sn2 H20 C6 Br6 N2]'
_cell_volume [649.0565]
_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
[
Sn Sn0 2 0.4344 0.9925 0.4652 1.0
H H1 2 0.0431 0.2143 0.6833 1.0
H H2 2 0.0825 0.8613 0.8135 1.0
H H3 2 0.0834 0.6457 0.9336 1.0
H H4 2 0.1270 0.2812 0.2001 1.0
H H5 2 0.1300 0.3948 0.0691 1.0
H H6 2 0.1356 0.8337 0.1455 1.0
H H7 2 0.1794 0.3225 0.7614 1.0
H H8 2 0.2190 0.2088 0.8912 1.0
H H9 2 0.2255 0.6642 0.1624 1.0
H H10 2 0.2920 0.7259 0.9505 1.0
C C11 2 0.0384 0.3339 0.1108 1.0
C C12 2 0.1113 0.2549 0.8077 1.0
C C13 2 0.1705 0.6980 0.0252 1.0
Br Br14 2 0.0405 0.0061 0.4394 1.0
Br Br15 2 0.4357 0.9840 0.0790 1.0
Br Br16 2 0.4392 0.7962 0.5108 1.0
N N17 2 0.0450 0.7833 0.0685 1.0
] |
MPTS-52 | mp-9390 | ErCuGe | data_[Er2Cu2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.2517]
_cell_length_b [4.2517]
_cell_length_c [7.1038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ErCuGe]
_chemical_formula_sum '[Er2 Cu2 Ge2]'
_cell_volume [111.2130]
_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
[
Er Er0 2 0.0000 0.0000 0.2385 1.0
Cu Cu1 2 0.3333 0.6667 0.0261 1.0
Ge Ge2 2 0.3333 0.6667 0.4617 1.0
] |
MPTS-52 | mp-6514 | NaLaTiO4 | data_[Na2La2Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7882]
_cell_length_b [3.7882]
_cell_length_c [13.2104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaLaTiO4]
_chemical_formula_sum '[Na2 La2 Ti2 O8]'
_cell_volume [189.5800]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.4167 1.0
La La1 2 0.0000 0.5000 0.1092 1.0
Ti Ti2 2 0.0000 0.5000 0.7250 1.0
O O3 4 0.0000 0.0000 0.2387 1.0
O O4 2 0.0000 0.5000 0.5919 1.0
O O5 2 0.0000 0.5000 0.9307 1.0
] |
MPTS-52 | mp-560688 | K4V5CdClO15 | data_[K4V5Cd1Cl1O15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
V 1.6300 1.3500 0.7775
Cd 1.6900 1.5500 1.0900
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4]
_cell_length_a [9.2526]
_cell_length_b [9.2526]
_cell_length_c [5.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [75]
_chemical_formula_structural [K4V5CdClO15]
_chemical_formula_sum '[K4 V5 Cd1 Cl1 O15]'
_cell_volume [471.8268]
_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 4 0.1667 0.6759 0.4215 1.0
V V1 4 0.1441 0.3840 0.8958 1.0
V V2 1 0.5000 0.5000 0.8646 1.0
Cd Cd3 1 0.0000 0.0000 0.8461 1.0
Cl Cl4 1 0.0000 0.0000 0.3206 1.0
O O5 4 0.1206 0.2118 0.7938 1.0
O O6 4 0.1457 0.3890 0.1987 1.0
O O7 4 0.3085 0.4529 0.7725 1.0
O O8 2 0.0000 0.5000 0.7773 1.0
O O9 1 0.5000 0.5000 0.1590 1.0
] |
MPTS-52 | mp-23489 | CsIO4 | data_[Cs4I4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.0269]
_cell_length_b [6.1772]
_cell_length_c [14.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsIO4]
_chemical_formula_sum '[Cs4 I4 O16]'
_cell_volume [552.3050]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0203 0.7500 0.1281 1.0
I I1 4 0.0330 0.2500 0.3815 1.0
O O2 8 0.0157 0.5111 0.6849 1.0
O O3 4 0.1531 0.7500 0.5240 1.0
O O4 4 0.1829 0.7500 0.9195 1.0
] |
MPTS-52 | mp-9391 | TaNi2Te3 | data_[Ta2Ni4Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8602]
_cell_length_b [3.7162]
_cell_length_c [10.5337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3135]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaNi2Te3]
_chemical_formula_sum '[Ta2 Ni4 Te6]'
_cell_volume [288.5518]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.2117 0.7500 0.6993 1.0
Ni Ni1 2 0.0378 0.7500 0.4343 1.0
Ni Ni2 2 0.4046 0.2500 0.9081 1.0
Te Te3 2 0.0571 0.2500 0.8264 1.0
Te Te4 2 0.2762 0.2500 0.5076 1.0
Te Te5 2 0.4231 0.2500 0.1580 1.0
] |
MPTS-52 | mp-9392 | Sr4Al6TeO12 | data_[Sr8Al12Te2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.4697]
_cell_length_b [9.4697]
_cell_length_c [9.4697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Sr4Al6TeO12]
_chemical_formula_sum '[Sr8 Al12 Te2 O24]'
_cell_volume [849.1861]
_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 8 0.2040 0.2040 0.7960 1.0
Al Al1 12 0.0000 0.2500 0.5000 1.0
Te Te2 2 0.0000 0.0000 0.0000 1.0
O O3 24 0.0391 0.6553 0.6553 1.0
] |
MPTS-52 | mp-9396 | HfTlCuS3 | data_[Hf4Tl4Cu4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7110]
_cell_length_b [14.4075]
_cell_length_c [9.7600]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfTlCuS3]
_chemical_formula_sum '[Hf4 Tl4 Cu4 S12]'
_cell_volume [521.8239]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.0000 1.0
Tl Tl1 4 0.0000 0.2557 0.7500 1.0
Cu Cu2 4 0.0000 0.4619 0.2500 1.0
S S3 8 0.0000 0.3803 0.0484 1.0
S S4 4 0.0000 0.0606 0.2500 1.0
] |
MPTS-52 | mp-1198053 | Cs3Ag2Sb3S8 | data_[Cs6Ag4Sb6S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8473]
_cell_length_b [7.3961]
_cell_length_c [13.0078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7204]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs3Ag2Sb3S8]
_chemical_formula_sum '[Cs6 Ag4 Sb6 S16]'
_cell_volume [1017.9817]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1453 0.2500 0.5517 1.0
Cs Cs1 2 0.4183 0.7500 0.0742 1.0
Cs Cs2 2 0.4577 0.2500 0.3423 1.0
Ag Ag3 4 0.1273 0.0282 0.1018 1.0
Sb Sb4 2 0.1325 0.7500 0.7906 1.0
Sb Sb5 2 0.1757 0.2500 0.8852 1.0
Sb Sb6 2 0.2290 0.7500 0.3729 1.0
S S7 4 0.1247 0.0163 0.2950 1.0
S S8 4 0.2955 0.0012 0.8152 1.0
S S9 2 0.0891 0.7500 0.9733 1.0
S S10 2 0.2035 0.7500 0.5480 1.0
S S11 2 0.3025 0.2500 0.0634 1.0
S S12 2 0.4425 0.7500 0.3601 1.0
] |
MPTS-52 | mp-18305 | Rb3AsSe4 | data_[Rb12As4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8428]
_cell_length_b [11.5146]
_cell_length_c [10.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3AsSe4]
_chemical_formula_sum '[Rb12 As4 Se16]'
_cell_volume [1181.7900]
_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 0.0619 0.0444 0.8057 1.0
Rb Rb1 4 0.1485 0.7500 0.5789 1.0
As As2 4 0.2336 0.7500 0.0233 1.0
Se Se3 8 0.1430 0.0793 0.4729 1.0
Se Se4 4 0.0240 0.7500 0.9103 1.0
Se Se5 4 0.1866 0.7500 0.2447 1.0
] |
MPTS-52 | mp-574279 | TlIn5Se7 | data_[Tl2In10Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6318]
_cell_length_b [4.1404]
_cell_length_c [18.1762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlIn5Se7]
_chemical_formula_sum '[Tl2 In10 Se14]'
_cell_volume [711.5772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0227 0.7500 0.7279 1.0
In In1 2 0.1476 0.2500 0.9534 1.0
In In2 2 0.1710 0.7500 0.5341 1.0
In In3 2 0.3209 0.2500 0.1866 1.0
In In4 2 0.4322 0.7500 0.8775 1.0
In In5 2 0.4843 0.7500 0.3977 1.0
Se Se6 2 0.0297 0.2500 0.5909 1.0
Se Se7 2 0.0567 0.2500 0.0911 1.0
Se Se8 2 0.2572 0.2500 0.8229 1.0
Se Se9 2 0.2637 0.7500 0.2723 1.0
Se Se10 2 0.3306 0.2500 0.4672 1.0
Se Se11 2 0.3355 0.7500 0.0064 1.0
Se Se12 2 0.3794 0.7500 0.6564 1.0
] |
MPTS-52 | mp-9397 | HfTlCuSe3 | data_[Hf4Tl4Cu4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8531]
_cell_length_b [14.9081]
_cell_length_c [10.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfTlCuSe3]
_chemical_formula_sum '[Hf4 Tl4 Cu4 Se12]'
_cell_volume [582.8373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.0000 0.0000 1.0
Tl Tl1 4 0.0000 0.2481 0.7500 1.0
Cu Cu2 4 0.0000 0.4645 0.2500 1.0
Se Se3 8 0.0000 0.3765 0.0488 1.0
Se Se4 4 0.0000 0.0666 0.2500 1.0
] |
MPTS-52 | mp-9398 | V4SiSb2 | data_[V16Si4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.8670]
_cell_length_b [9.8670]
_cell_length_c [4.6928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [V4SiSb2]
_chemical_formula_sum '[V16 Si4 Sb8]'
_cell_volume [456.8819]
_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 16 0.0848 0.2055 0.0000 1.0
Si Si1 4 0.0000 0.0000 0.2500 1.0
Sb Sb2 8 0.1411 0.3589 0.5000 1.0
] |
MPTS-52 | mp-574159 | CeAs2Pd3 | data_[Ce6As12Pd18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8012]
_cell_length_b [4.1466]
_cell_length_c [10.0971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CeAs2Pd3]
_chemical_formula_sum '[Ce6 As12 Pd18]'
_cell_volume [669.6480]
_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
[
Ce Ce0 4 0.1557 0.0000 0.7021 1.0
Ce Ce1 2 0.0000 0.0000 0.0000 1.0
As As2 4 0.0376 0.5000 0.7873 1.0
As As3 4 0.1366 0.5000 0.4564 1.0
As As4 4 0.1989 0.0000 0.1291 1.0
Pd Pd5 4 0.0425 0.0000 0.3343 1.0
Pd Pd6 4 0.1255 0.5000 0.2038 1.0
Pd Pd7 4 0.1782 0.5000 0.9669 1.0
Pd Pd8 4 0.2197 0.0000 0.3918 1.0
Pd Pd9 2 0.0000 0.5000 0.5000 1.0
] |
MPTS-52 | mp-574138 | Cs2Te3As | data_[Cs8Te12As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [11.0129]
_cell_length_b [9.6148]
_cell_length_c [11.7166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Te3As]
_chemical_formula_sum '[Cs8 Te12 As4]'
_cell_volume [1083.8715]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2556 0.5894 0.3007 1.0
Cs Cs1 4 0.2680 0.1088 0.4694 1.0
Te Te2 4 0.0022 0.7192 0.8920 1.0
Te Te3 4 0.3073 0.0050 0.1525 1.0
Te Te4 4 0.4721 0.7241 0.6667 1.0
As As5 4 0.0443 0.6012 0.5728 1.0
] |
MPTS-52 | mp-23321 | Sr4Cl6O | data_[Sr8Cl12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.5762]
_cell_length_b [9.5762]
_cell_length_c [7.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Sr4Cl6O]
_chemical_formula_sum '[Sr8 Cl12 O2]'
_cell_volume [580.2697]
_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 6 0.1970 0.3941 0.8957 1.0
Sr Sr1 2 0.3333 0.6667 0.3263 1.0
Cl Cl2 6 0.0696 0.5348 0.6081 1.0
Cl Cl3 6 0.1414 0.8586 0.2841 1.0
O O4 2 0.3333 0.6667 0.0013 1.0
] |
MPTS-52 | mp-559159 | Cu4As2O9 | data_[Cu8As4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4645]
_cell_length_b [7.8331]
_cell_length_c [8.3656]
_cell_angle_alpha [98.6698]
_cell_angle_beta [112.2285]
_cell_angle_gamma [97.8281]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu4As2O9]
_chemical_formula_sum '[Cu8 As4 O18]'
_cell_volume [378.9107]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0969 0.3575 0.7329 1.0
Cu Cu1 2 0.1422 0.8773 0.0844 1.0
Cu Cu2 2 0.3437 0.8314 0.5490 1.0
Cu Cu3 2 0.3786 0.6098 0.2544 1.0
As As4 2 0.1330 0.2317 0.3515 1.0
As As5 2 0.4988 0.7119 0.9139 1.0
O O6 2 0.0065 0.9314 0.8436 1.0
O O7 2 0.0302 0.7707 0.5242 1.0
O O8 2 0.1702 0.4408 0.3156 1.0
O O9 2 0.1940 0.7742 0.2904 1.0
O O10 2 0.2258 0.3053 0.9686 1.0
O O11 2 0.3394 0.7209 0.0399 1.0
O O12 2 0.3765 0.5101 0.7520 1.0
O O13 2 0.3792 0.1761 0.4914 1.0
O O14 2 0.4971 0.8820 0.8059 1.0
] |
MPTS-52 | mp-570039 | La12Fe2I17 | data_[La12Fe2I17]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.9455]
_cell_length_b [11.9962]
_cell_length_c [12.2018]
_cell_angle_alpha [73.9993]
_cell_angle_beta [75.1627]
_cell_angle_gamma [67.0785]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La12Fe2I17]
_chemical_formula_sum '[La12 Fe2 I17]'
_cell_volume [1270.5690]
_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
[
La La0 2 0.1576 0.7160 0.1533 1.0
La La1 2 0.1710 0.8150 0.4234 1.0
La La2 2 0.2911 0.0001 0.0877 1.0
La La3 2 0.4223 0.2387 0.7297 1.0
La La4 2 0.4389 0.3324 0.9989 1.0
La La5 2 0.4525 0.4793 0.3286 1.0
Fe Fe6 2 0.3655 0.7341 0.2148 1.0
I I7 2 0.0555 0.1071 0.3182 1.0
I I8 2 0.1122 0.2138 0.6320 1.0
I I9 2 0.1457 0.3038 0.9509 1.0
I I10 2 0.2124 0.4176 0.2476 1.0
I I11 2 0.2522 0.5263 0.5867 1.0
I I12 2 0.3040 0.6378 0.8916 1.0
I I13 2 0.4305 0.8243 0.5305 1.0
I I14 2 0.4586 0.9420 0.8255 1.0
I I15 1 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-9427 | NaYP2O7 | data_[Na2Y2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
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 [7.1653]
_cell_length_b [5.4408]
_cell_length_c [8.7968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaYP2O7]
_chemical_formula_sum '[Na2 Y2 P4 O14]'
_cell_volume [321.4103]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.1653 0.5123 0.0557 1.0
Y Y1 2 0.2102 0.0071 0.7527 1.0
P P2 2 0.1221 0.9877 0.3157 1.0
P P3 2 0.4450 0.0291 0.1870 1.0
O O4 2 0.0224 0.7665 0.2087 1.0
O O5 2 0.0268 0.2276 0.2318 1.0
O O6 2 0.1269 0.9619 0.4888 1.0
O O7 2 0.2808 0.9544 0.0281 1.0
O O8 2 0.3539 0.9852 0.3304 1.0
O O9 2 0.3711 0.3662 0.7701 1.0
O O10 2 0.4937 0.3044 0.1895 1.0
] |
MPTS-52 | mp-573810 | U2Te5 | data_[U8Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [34.6635]
_cell_length_b [4.1827]
_cell_length_c [6.1105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0823]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U2Te5]
_chemical_formula_sum '[U8 Te20]'
_cell_volume [882.4567]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0553 0.5000 0.0275 1.0
U U1 4 0.1495 0.0000 0.5811 1.0
Te Te2 4 0.0003 0.0000 0.7500 1.0
Te Te3 4 0.0822 0.5000 0.5423 1.0
Te Te4 4 0.1205 0.0000 0.0638 1.0
Te Te5 4 0.2003 0.5000 0.3600 1.0
Te Te6 4 0.2007 0.5000 0.8482 1.0
] |
MPTS-52 | mp-23376 | GaSeBr7 | data_[Ga2Se2Br14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.0065]
_cell_length_b [6.7733]
_cell_length_c [15.3128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [GaSeBr7]
_chemical_formula_sum '[Ga2 Se2 Br14]'
_cell_volume [704.8890]
_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
[
Ga Ga0 2 0.6628 0.0021 0.0016 1.0
Se Se1 2 0.9488 0.4066 0.1620 1.0
Br Br2 2 0.1523 0.1859 0.2662 1.0
Br Br3 2 0.2015 0.3895 0.6323 1.0
Br Br4 2 0.4407 0.1331 0.8729 1.0
Br Br5 2 0.5921 0.1298 0.1357 1.0
Br Br6 2 0.6386 0.3441 0.4971 1.0
Br Br7 2 0.8281 0.3943 0.7642 1.0
Br Br8 2 0.9823 0.1261 0.0048 1.0
] |
MPTS-52 | mp-18297 | Ba3(GaN2)2 | data_[Ba12Ga8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.2848]
_cell_length_b [10.6455]
_cell_length_c [10.1987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ba3(GaN2)2]
_chemical_formula_sum '[Ba12 Ga8 N16]'
_cell_volume [682.3405]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1080 0.1545 0.5883 1.0
Ba Ba1 4 0.2500 0.0000 0.9070 1.0
Ga Ga2 4 0.1641 0.2500 0.2500 1.0
Ga Ga3 4 0.2500 0.0000 0.2305 1.0
N N4 8 0.0213 0.0970 0.3287 1.0
N N5 8 0.1377 0.6461 0.3702 1.0
] |
MPTS-52 | mp-9407 | Nb3SnS6 | data_[Nb6Sn2S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [5.8461]
_cell_length_b [5.8461]
_cell_length_c [14.6226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Nb3SnS6]
_chemical_formula_sum '[Nb6 Sn2 S12]'
_cell_volume [432.8071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.3333 0.6667 0.2500 1.0
Nb Nb1 2 0.0000 0.0000 0.2500 1.0
Sn Sn2 2 0.0000 0.0000 0.0000 1.0
S S3 12 0.0000 0.3349 0.1431 1.0
] |
MPTS-52 | mp-573908 | Sr11(MgSi5)2 | data_[Sr22Mg4Si20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7382]
_cell_length_b [4.7611]
_cell_length_c [14.9026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.1948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr11(MgSi5)2]
_chemical_formula_sum '[Sr22 Mg4 Si20]'
_cell_volume [1296.7211]
_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 0.0171 0.0000 0.8038 1.0
Sr Sr1 4 0.0714 0.5000 0.4415 1.0
Sr Sr2 4 0.1438 0.5000 0.7173 1.0
Sr Sr3 4 0.1574 0.0000 0.1043 1.0
Sr Sr4 4 0.2064 0.0000 0.3782 1.0
Sr Sr5 2 0.0000 0.5000 0.0000 1.0
Mg Mg6 4 0.2195 0.0000 0.9173 1.0
Si Si7 4 0.0456 0.0000 0.5840 1.0
Si Si8 4 0.1114 0.5000 0.2365 1.0
Si Si9 4 0.1426 0.5000 0.9302 1.0
Si Si10 4 0.1691 0.0000 0.5793 1.0
Si Si11 4 0.2401 0.5000 0.2533 1.0
] |
MPTS-52 | mp-6500 | KRb2ScF6 | data_[K2Rb4Sc2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4466]
_cell_length_b [6.5142]
_cell_length_c [11.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0886]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KRb2ScF6]
_chemical_formula_sum '[K2 Rb4 Sc2 F12]'
_cell_volume [384.0202]
_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 0.2437 0.0330 0.7500 1.0
K K1 2 0.5000 0.0000 0.5000 1.0
Sc Sc2 2 0.0000 0.0000 0.0000 1.0
F F3 4 0.1387 0.2456 0.4605 1.0
F F4 4 0.2218 0.6824 0.4675 1.0
F F5 4 0.2858 0.0226 0.2177 1.0
] |
MPTS-52 | mp-9406 | Li2La2Ti3O10 | data_[Li4La4Ti6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8769]
_cell_length_b [3.8769]
_cell_length_c [26.7577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Li2La2Ti3O10]
_chemical_formula_sum '[Li4 La4 Ti6 O20]'
_cell_volume [402.1761]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.5000 0.2500 1.0
La La1 4 0.0000 0.0000 0.4188 1.0
Ti Ti2 4 0.0000 0.0000 0.1577 1.0
Ti Ti3 2 0.0000 0.0000 0.0000 1.0
O O4 8 0.0000 0.5000 0.1425 1.0
O O5 4 0.0000 0.0000 0.0726 1.0
O O6 4 0.0000 0.0000 0.2245 1.0
O O7 4 0.0000 0.5000 0.0000 1.0
] |
MPTS-52 | mp-9405 | K3SeO4F | data_[K12Se4O16F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4773]
_cell_length_b [7.4773]
_cell_length_c [11.6479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [K3SeO4F]
_chemical_formula_sum '[K12 Se4 O16 F4]'
_cell_volume [651.2277]
_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 0.1906 0.3094 0.0000 1.0
K K1 4 0.0000 0.0000 0.2500 1.0
Se Se2 4 0.0000 0.5000 0.2500 1.0
O O3 16 0.1275 0.3725 0.3354 1.0
F F4 4 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-559126 | NaZr2CuF11 | data_[Na1Zr2Cu1F11]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
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 [5.5693]
_cell_length_b [5.8899]
_cell_length_c [7.7680]
_cell_angle_alpha [110.4950]
_cell_angle_beta [96.1511]
_cell_angle_gamma [105.9828]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaZr2CuF11]
_chemical_formula_sum '[Na1 Zr2 Cu1 F11]'
_cell_volume [223.5173]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.0000 1.0
Zr Zr1 2 0.4842 0.2680 0.7630 1.0
Cu Cu2 1 0.0000 0.5000 0.5000 1.0
F F3 2 0.1906 0.9448 0.7178 1.0
F F4 2 0.2220 0.3999 0.6503 1.0
F F5 2 0.2408 0.5163 0.3415 1.0
F F6 2 0.2486 0.8221 0.1136 1.0
F F7 2 0.3469 0.3392 0.0239 1.0
F F8 1 0.5000 0.0000 0.5000 1.0
] |
MPTS-52 | mp-9400 | CeAlSi2 | data_[Ce2Al2Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1445]
_cell_length_b [4.1445]
_cell_length_c [10.9144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CeAlSi2]
_chemical_formula_sum '[Ce2 Al2 Si4]'
_cell_volume [162.3567]
_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 0.0000 0.1789 1.0
Al Al1 2 0.3333 0.6667 0.5859 1.0
Si Si2 2 0.3333 0.6667 0.3509 1.0
Si Si3 2 0.3333 0.6667 0.9969 1.0
] |
MPTS-52 | mp-560641 | Ba12Cl5F19 | data_[Ba12Cl5F19]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [14.2917]
_cell_length_b [14.2917]
_cell_length_c [4.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ba12Cl5F19]
_chemical_formula_sum '[Ba12 Cl5 F19]'
_cell_volume [765.7573]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.1671 0.4750 0.5000 1.0
Ba Ba1 3 0.0000 0.1777 0.0000 1.0
Ba Ba2 3 0.0000 0.6259 0.0000 1.0
Cl Cl3 3 0.0000 0.8117 0.5000 1.0
Cl Cl4 2 0.3333 0.6667 0.0000 1.0
F F5 6 0.1257 0.6371 0.5000 1.0
F F6 6 0.1827 0.3756 0.0000 1.0
F F7 3 0.0000 0.2794 0.5000 1.0
F F8 3 0.0000 0.4390 0.0000 1.0
F F9 1 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-582421 | KUCuSe3 | data_[K4U4Cu4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1049]
_cell_length_b [14.7625]
_cell_length_c [10.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KUCuSe3]
_chemical_formula_sum '[K4 U4 Cu4 Se12]'
_cell_volume [648.4069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.2535 0.7500 1.0
U U1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.4674 0.2500 1.0
Se Se3 8 0.0000 0.3737 0.0617 1.0
Se Se4 4 0.0000 0.0651 0.2500 1.0
] |
MPTS-52 | mp-510688 | HoCoSi | data_[Ho4Co4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8821]
_cell_length_b [4.1783]
_cell_length_c [6.8722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoCoSi]
_chemical_formula_sum '[Ho4 Co4 Si4]'
_cell_volume [197.6166]
_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 0.0183 0.7500 0.8123 1.0
Co Co1 4 0.1451 0.2500 0.5657 1.0
Si Si2 4 0.1948 0.7500 0.3930 1.0
] |
MPTS-52 | mp-9387 | TbCuGe | data_[Tb2Cu2Ge2]
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
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.2680]
_cell_length_b [4.2680]
_cell_length_c [7.3119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [TbCuGe]
_chemical_formula_sum '[Tb2 Cu2 Ge2]'
_cell_volume [115.3500]
_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 2 0.0000 0.0000 0.2520 1.0
Cu Cu1 2 0.3333 0.6667 0.0296 1.0
Ge Ge2 2 0.3333 0.6667 0.4789 1.0
] |
MPTS-52 | mp-10617 | Sr | data_[Sr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [7.4525]
_cell_length_b [7.4525]
_cell_length_c [3.9990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Sr]
_chemical_formula_sum '[Sr4]'
_cell_volume [222.1002]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-9369 | RbYbS2 | data_[Rb3Yb3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Yb 1.1000 1.7500 1.0840
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2496]
_cell_length_b [4.2496]
_cell_length_c [22.3602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbYbS2]
_chemical_formula_sum '[Rb3 Yb3 S6]'
_cell_volume [349.7089]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Yb Yb1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2300 1.0
] |
MPTS-52 | mp-21113 | Y(FeGe)2 | data_[Y2Fe4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9827]
_cell_length_b [3.9827]
_cell_length_c [10.1884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Y(FeGe)2]
_chemical_formula_sum '[Y2 Fe4 Ge4]'
_cell_volume [161.6048]
_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
[
Y Y0 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 4 0.0000 0.5000 0.2500 1.0
Ge Ge2 4 0.0000 0.0000 0.3720 1.0
] |
MPTS-52 | mp-556779 | BaMoSeO6 | data_[Ba4Mo4Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mo 2.1600 1.4500 0.7750
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 [6.3752]
_cell_length_b [10.3511]
_cell_length_c [8.5648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaMoSeO6]
_chemical_formula_sum '[Ba4 Mo4 Se4 O24]'
_cell_volume [563.1957]
_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 0.2646 0.1914 0.4883 1.0
Mo Mo1 4 0.2270 0.5794 0.2695 1.0
Se Se2 4 0.2921 0.6017 0.6772 1.0
O O3 4 0.0093 0.1533 0.1741 1.0
O O4 4 0.1810 0.5877 0.0607 1.0
O O5 4 0.1848 0.0887 0.8035 1.0
O O6 4 0.3923 0.6145 0.4967 1.0
O O7 4 0.4162 0.7388 0.7602 1.0
O O8 4 0.4413 0.0182 0.2747 1.0
] |
MPTS-52 | mp-9370 | RbLuS2 | data_[Rb3Lu3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9973]
_cell_length_b [3.9973]
_cell_length_c [22.9888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbLuS2]
_chemical_formula_sum '[Rb3 Lu3 S6]'
_cell_volume [318.1095]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1.0
Lu Lu1 3 -0.0000 -0.0000 0.5000 1.0
S S2 6 0.0000 0.0000 0.2294 1.0
] |
MPTS-52 | mp-1191288 | Eu2Ta2O7 | data_[Eu8Ta8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9848]
_cell_length_b [27.3563]
_cell_length_c [5.7112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Eu2Ta2O7]
_chemical_formula_sum '[Eu8 Ta8 O28]'
_cell_volume [622.5707]
_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
[
Eu Eu0 4 0.0000 0.2852 0.7500 1.0
Eu Eu1 4 0.0000 0.4458 0.2500 1.0
Ta Ta2 4 0.0000 0.0543 0.2500 1.0
Ta Ta3 4 0.0000 0.1594 0.7500 1.0
O O4 8 0.0000 0.1002 0.5094 1.0
O O5 8 0.0000 0.2080 0.5095 1.0
O O6 4 0.0000 0.0000 0.0000 1.0
O O7 4 0.0000 0.3495 0.2500 1.0
O O8 4 0.0000 0.4536 0.7500 1.0
] |
MPTS-52 | mp-31502 | ScCd7 | data_[Sc4Cd28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.4483]
_cell_length_b [10.1949]
_cell_length_c [9.4342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScCd7]
_chemical_formula_sum '[Sc4 Cd28]'
_cell_volume [716.3827]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.4785 0.2500 1.0
Cd Cd1 8 0.0000 0.2909 0.5175 1.0
Cd Cd2 8 0.2028 0.2004 0.2500 1.0
Cd Cd3 8 0.2118 0.0000 0.0000 1.0
Cd Cd4 4 0.0000 0.0848 0.7500 1.0
] |
MPTS-52 | mp-9371 | ErF3 | data_[Er4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1336]
_cell_length_b [6.8520]
_cell_length_c [4.7396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErF3]
_chemical_formula_sum '[Er4 F12]'
_cell_volume [199.1911]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.1353 0.7500 0.5391 1.0
F F1 8 0.1613 0.0637 0.3488 1.0
F F2 4 0.0355 0.2500 0.8691 1.0
] |
MPTS-52 | mp-23614 | SrNb2Bi2O9 | data_[Sr4Nb8Bi8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [25.4047]
_cell_length_b [5.6476]
_cell_length_c [5.6885]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [SrNb2Bi2O9]
_chemical_formula_sum '[Sr4 Nb8 Bi8 O36]'
_cell_volume [816.1610]
_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 0.2516 0.9834 1.0
Nb Nb1 8 0.0827 0.2487 0.4753 1.0
Bi Bi2 8 0.2003 0.2862 0.0656 1.0
O O3 8 0.0653 0.4758 0.7160 1.0
O O4 8 0.0863 0.0290 0.1691 1.0
O O5 8 0.1551 0.3311 0.4379 1.0
O O6 8 0.2493 0.0216 0.2744 1.0
O O7 4 0.0000 0.1935 0.4340 1.0
] |
MPTS-52 | mp-10596 | FeIr3 | data_[Fe1Ir3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7902]
_cell_length_b [3.7902]
_cell_length_c [3.7902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [FeIr3]
_chemical_formula_sum '[Fe1 Ir3]'
_cell_volume [54.4466]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1.0
Ir Ir1 3 0.0000 0.5000 0.5000 1.0
] |
MPTS-52 | mp-31503 | Mg9Sn5 | data_[Mg54Sn30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.2988]
_cell_length_b [13.2988]
_cell_length_c [13.4030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Mg9Sn5]
_chemical_formula_sum '[Mg54 Sn30]'
_cell_volume [2052.8512]
_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
[
Mg Mg0 9 0.0742 0.2351 0.5834 1.0
Mg Mg1 9 0.0780 0.2427 0.9178 1.0
Mg Mg2 9 0.0781 0.2266 0.2561 1.0
Mg Mg3 9 0.1669 0.7417 0.0887 1.0
Mg Mg4 9 0.1762 0.7449 0.7509 1.0
Mg Mg5 9 0.1838 0.7423 0.4210 1.0
Sn Sn6 9 0.0038 0.6688 0.5867 1.0
Sn Sn7 9 0.0038 0.3345 0.0855 1.0
Sn Sn8 3 0.0000 0.0000 0.1496 1.0
Sn Sn9 3 0.0000 0.0000 0.3869 1.0
Sn Sn10 3 0.0000 0.0000 0.6475 1.0
Sn Sn11 3 0.0000 0.0000 0.8868 1.0
] |
MPTS-52 | mp-9372 | Ba2Cu(PO4)2 | data_[Ba4Cu2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.3299]
_cell_length_b [5.1980]
_cell_length_c [7.0024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Cu(PO4)2]
_chemical_formula_sum '[Ba4 Cu2 P4 O16]'
_cell_volume [432.5635]
_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 0.1732 0.0000 0.2149 1.0
Cu Cu1 2 0.0000 0.5000 0.5000 1.0
P P2 4 0.1329 0.0000 0.7024 1.0
O O3 8 0.1222 0.2438 0.5644 1.0
O O4 4 0.0471 0.0000 0.8247 1.0
O O5 4 0.2452 0.5000 0.1598 1.0
] |
MPTS-52 | mp-9374 | MnMoN2 | data_[Mn2Mo2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8645]
_cell_length_b [2.8645]
_cell_length_c [10.6846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MnMoN2]
_chemical_formula_sum '[Mn2 Mo2 N4]'
_cell_volume [75.9248]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1.0
Mo Mo1 2 0.0000 0.0000 0.2500 1.0
N N2 4 0.3333 0.6667 0.3786 1.0
] |
MPTS-52 | mp-18245 | NaCoPO4 | data_[Na4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [Pnma]
_cell_length_a [8.9750]
_cell_length_b [6.8703]
_cell_length_c [5.0798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCoPO4]
_chemical_formula_sum '[Na4 Co4 P4 O16]'
_cell_volume [313.2250]
_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 0.1492 0.2500 0.5339 1.0
Co Co1 4 0.0000 0.0000 0.0000 1.0
P P2 4 0.1764 0.7500 0.5393 1.0
O O3 8 0.1220 0.5657 0.6848 1.0
O O4 4 0.1163 0.7500 0.2513 1.0
O O5 4 0.1478 0.2500 0.0503 1.0
] |
MPTS-52 | mp-31627 | Ba2NbCrO6 | data_[Ba8Nb4Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.8330]
_cell_length_b [5.8330]
_cell_length_c [19.1907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba2NbCrO6]
_chemical_formula_sum '[Ba8 Nb4 Cr4 O24]'
_cell_volume [565.4650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.3333 0.6667 0.3582 1.0
Ba Ba1 2 0.0000 0.0000 0.0000 1.0
Ba Ba2 2 0.3333 0.6667 0.7500 1.0
Nb Nb3 4 0.3333 0.6667 0.5640 1.0
Cr Cr4 4 0.0000 0.0000 0.1817 1.0
O O5 12 0.1697 0.8303 0.6207 1.0
O O6 6 0.0000 0.5000 0.0000 1.0
O O7 6 0.1503 0.3005 0.2500 1.0
] |
MPTS-52 | mp-1237 | UGe2 | data_[U4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.0666]
_cell_length_b [14.2415]
_cell_length_c [4.2124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [UGe2]
_chemical_formula_sum '[U4 Ge8]'
_cell_volume [243.9581]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.1470 0.5000 1.0
Ge Ge1 4 0.0000 0.3161 0.0000 1.0
Ge Ge2 2 0.0000 0.0000 0.0000 1.0
Ge Ge3 2 0.0000 0.5000 0.5000 1.0
] |
MPTS-52 | mp-9380 | SrGe4O9 | data_[Sr3Ge12O27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [11.5084]
_cell_length_b [11.5084]
_cell_length_c [4.8378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [SrGe4O9]
_chemical_formula_sum '[Sr3 Ge12 O27]'
_cell_volume [554.8902]
_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
[
Sr Sr0 3 0.0000 0.3271 0.0000 1.0
Ge Ge1 6 0.1501 0.6590 0.5988 1.0
Ge Ge2 3 0.0000 0.8203 0.5000 1.0
Ge Ge3 2 0.3333 0.6667 0.1058 1.0
Ge Ge4 1 0.0000 0.0000 0.0000 1.0
O O5 6 0.0608 0.1552 0.2372 1.0
O O6 6 0.1111 0.7857 0.7045 1.0
O O7 6 0.1793 0.5768 0.8767 1.0
O O8 6 0.2494 0.5101 0.3270 1.0
O O9 3 0.0000 0.5106 0.5000 1.0
] |
MPTS-52 | mp-6238 | Ba2Ta6Te2O21 | data_[Ba4Ta12Te4O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
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 [16.8840]
_cell_length_b [5.7467]
_cell_length_c [9.7428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8048]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2Ta6Te2O21]
_chemical_formula_sum '[Ba4 Ta12 Te4 O42]'
_cell_volume [938.6577]
_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 0.1377 0.0000 0.5281 1.0
Ta Ta1 4 0.0209 0.5000 0.6643 1.0
Ta Ta2 4 0.0993 0.0000 0.9185 1.0
Ta Ta3 4 0.1760 0.5000 0.1725 1.0
Te Te4 4 0.2258 0.5000 0.7534 1.0
O O5 8 0.0656 0.2411 0.7795 1.0
O O6 8 0.1450 0.2490 0.0528 1.0
O O7 8 0.2173 0.2408 0.3298 1.0
O O8 4 0.0000 0.2795 0.5000 1.0
O O9 4 0.0814 0.5000 0.2775 1.0
O O10 4 0.1423 0.5000 0.6039 1.0
O O11 4 0.2095 0.0000 0.8492 1.0
O O12 2 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-21051 | EuInPt | data_[Eu4In4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4639]
_cell_length_b [4.5116]
_cell_length_c [8.5764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuInPt]
_chemical_formula_sum '[Eu4 In4 Pt4]'
_cell_volume [288.7989]
_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
[
Eu Eu0 4 0.0325 0.2500 0.6778 1.0
In In1 4 0.1476 0.2500 0.0643 1.0
Pt Pt2 4 0.2302 0.7500 0.8772 1.0
] |
MPTS-52 | mp-18949 | VFeO4 | data_[V4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6765]
_cell_length_b [8.4312]
_cell_length_c [6.2670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [VFeO4]
_chemical_formula_sum '[V4 Fe4 O16]'
_cell_volume [299.9325]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0000 0.1444 0.7500 1.0
Fe Fe1 4 0.0000 0.5000 0.0000 1.0
O O2 8 0.0000 0.2645 0.5338 1.0
O O3 8 0.2353 0.4755 0.2500 1.0
] |
MPTS-52 | mp-510710 | Cs2AgSbS4 | data_[Cs4Ag2Sb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0967]
_cell_length_b [7.5427]
_cell_length_c [11.2895]
_cell_angle_alpha [73.2039]
_cell_angle_beta [75.5629]
_cell_angle_gamma [72.0726]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2AgSbS4]
_chemical_formula_sum '[Cs4 Ag2 Sb2 S8]'
_cell_volume [541.8448]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.2355 0.4895 0.8116 1.0
Cs Cs1 2 0.2826 0.2437 0.4054 1.0
Ag Ag2 2 0.3788 0.9089 0.9276 1.0
Sb Sb3 2 0.1304 0.8678 0.2356 1.0
S S4 2 0.2285 0.0517 0.7306 1.0
S S5 2 0.2384 0.1488 0.1180 1.0
S S6 2 0.2452 0.7385 0.4281 1.0
S S7 2 0.2651 0.6386 0.1103 1.0
] |
MPTS-52 | mp-9386 | CsAu3Se2 | data_[Cs1Au3Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4675]
_cell_length_b [6.4675]
_cell_length_c [5.7438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsAu3Se2]
_chemical_formula_sum '[Cs1 Au3 Se2]'
_cell_volume [208.0697]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1.0
Au Au1 3 0.0000 0.5000 0.0000 1.0
Se Se2 2 0.3333 0.6667 0.7173 1.0
] |
MPTS-52 | mp-1200130 | Rb5Tl9 | data_[Rb15Tl27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.5898]
_cell_length_b [10.5898]
_cell_length_c [18.2111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Rb5Tl9]
_chemical_formula_sum '[Rb15 Tl27]'
_cell_volume [1768.6601]
_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
[
Rb Rb0 6 0.0000 0.2710 0.3114 1.0
Rb Rb1 6 0.0000 0.6126 0.1834 1.0
Rb Rb2 2 0.3333 0.6667 0.0000 1.0
Rb Rb3 1 0.0000 0.0000 0.5000 1.0
Tl Tl4 6 0.0000 0.2845 0.0909 1.0
Tl Tl5 6 0.0000 0.6187 0.4002 1.0
Tl Tl6 6 0.1722 0.4655 0.5000 1.0
Tl Tl7 4 0.3333 0.6667 0.6553 1.0
Tl Tl8 3 0.0000 0.7883 0.0000 1.0
Tl Tl9 2 0.0000 0.0000 0.1496 1.0
] |
MPTS-52 | mp-18287 | Ce2(SbPd3)3 | data_[Ce8Sb12Pd36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [13.9440]
_cell_length_b [8.0976]
_cell_length_c [9.4129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce2(SbPd3)3]
_chemical_formula_sum '[Ce8 Sb12 Pd36]'
_cell_volume [1062.8322]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.1542 0.1729 0.7500 1.0
Sb Sb1 8 0.1774 0.5000 0.0000 1.0
Sb Sb2 4 0.0000 0.0000 0.0000 1.0
Pd Pd3 16 0.1722 0.1724 0.0897 1.0
Pd Pd4 8 0.0000 0.3305 0.5371 1.0
Pd Pd5 8 0.0981 0.4616 0.2500 1.0
Pd Pd6 4 0.0000 0.1476 0.2500 1.0
] |
MPTS-52 | mp-9385 | RbAu3Se2 | data_[Rb1Au3Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2898]
_cell_length_b [6.2898]
_cell_length_c [5.6307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [RbAu3Se2]
_chemical_formula_sum '[Rb1 Au3 Se2]'
_cell_volume [192.9125]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.5000 1.0
Au Au1 3 0.0000 0.5000 0.0000 1.0
Se Se2 2 0.3333 0.6667 0.6990 1.0
] |
MPTS-52 | mp-32531 | Ba2V3O9 | data_[Ba4V6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [8.5115]
_cell_length_b [5.9683]
_cell_length_c [9.4735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2V3O9]
_chemical_formula_sum '[Ba4 V6 O18]'
_cell_volume [438.6828]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2011 0.7504 0.0904 1.0
Ba Ba1 2 0.2086 0.2480 0.7360 1.0
V V2 2 0.0823 0.2499 0.3107 1.0
V V3 2 0.4830 0.2501 0.1796 1.0
V V4 2 0.4869 0.5195 0.4936 1.0
O O5 2 0.0107 0.4787 0.1897 1.0
O O6 2 0.0118 0.0184 0.1925 1.0
O O7 2 0.0163 0.7527 0.5665 1.0
O O8 2 0.2725 0.2507 0.0487 1.0
O O9 2 0.3201 0.2537 0.4253 1.0
O O10 2 0.3487 0.7483 0.4284 1.0
O O11 2 0.3862 0.7497 0.9163 1.0
O O12 2 0.4777 0.9968 0.7037 1.0
O O13 2 0.4791 0.5037 0.7037 1.0
] |
MPTS-52 | mp-1080110 | Ti(NF2)3 | data_[Ti4N12F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.9662]
_cell_length_b [7.9662]
_cell_length_c [7.9662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ti(NF2)3]
_chemical_formula_sum '[Ti4 N12 F24]'
_cell_volume [505.5382]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1.0
N N1 8 0.2500 0.2500 0.2500 1.0
N N2 4 0.0000 0.0000 0.5000 1.0
F F3 24 0.0000 0.0000 0.2392 1.0
] |
MPTS-52 | mp-9383 | SrHfN2 | data_[Sr3Hf3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3567]
_cell_length_b [3.3567]
_cell_length_c [17.7661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrHfN2]
_chemical_formula_sum '[Sr3 Hf3 N6]'
_cell_volume [173.3621]
_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
[
Sr Sr0 3 0.0000 0.0000 0.0000 1.0
Hf Hf1 3 -0.0000 -0.0000 0.5000 1.0
N N2 6 0.0000 0.0000 0.2326 1.0
] |
MPTS-52 | mp-9382 | SrZrN2 | data_[Sr3Zr3N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3979]
_cell_length_b [3.3979]
_cell_length_c [17.8318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [SrZrN2]
_chemical_formula_sum '[Sr3 Zr3 N6]'
_cell_volume [178.2995]
_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
[
Sr Sr0 3 0.0000 0.0000 0.0000 1.0
Zr Zr1 3 -0.0000 -0.0000 0.5000 1.0
N N2 6 0.0000 0.0000 0.2339 1.0
] |
MPTS-52 | mp-1204306 | Na4BrN3 | data_[Na16Br4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [6.7432]
_cell_length_b [12.1325]
_cell_length_c [8.5459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Na4BrN3]
_chemical_formula_sum '[Na16 Br4 N12]'
_cell_volume [699.1581]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0785 0.7234 0.2440 1.0
Na Na1 4 0.0000 0.0000 0.3233 1.0
Na Na2 4 0.1978 0.3901 0.5000 1.0
Br Br3 4 0.1834 0.1185 0.0000 1.0
N N4 8 0.2190 0.3824 0.2285 1.0
N N5 4 0.1520 0.1867 0.5000 1.0
] |
MPTS-52 | mp-9381 | Zr6FeTe2 | data_[Zr6Fe1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.8479]
_cell_length_b [7.8479]
_cell_length_c [3.6039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Zr6FeTe2]
_chemical_formula_sum '[Zr6 Fe1 Te2]'
_cell_volume [192.2279]
_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
[
Zr Zr0 3 0.0000 0.2399 0.5000 1.0
Zr Zr1 3 0.0000 0.5975 0.0000 1.0
Fe Fe2 1 0.0000 0.0000 0.0000 1.0
Te Te3 2 0.3333 0.6667 0.5000 1.0
] |
MPTS-52 | mp-9384 | CsAu3S2 | data_[Cs1Au3S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.4225]
_cell_length_b [6.4225]
_cell_length_c [5.6249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CsAu3S2]
_chemical_formula_sum '[Cs1 Au3 S2]'
_cell_volume [200.9306]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.5000 1.0
Au Au1 3 0.0000 0.5000 0.0000 1.0
S S2 2 0.3333 0.6667 0.7446 1.0
] |
MPTS-52 | mp-19901 | EuInAu | data_[Eu4In4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5810]
_cell_length_b [4.7531]
_cell_length_c [8.5733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuInAu]
_chemical_formula_sum '[Eu4 In4 Au4]'
_cell_volume [308.9266]
_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
[
Eu Eu0 4 0.0253 0.2500 0.6845 1.0
In In1 4 0.1572 0.2500 0.0655 1.0
Au Au2 4 0.2261 0.7500 0.8832 1.0
] |
MPTS-52 | mp-9749 | Sr(BO2)2 | data_[Sr4B8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.0820]
_cell_length_b [4.3847]
_cell_length_c [6.7556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr(BO2)2]
_chemical_formula_sum '[Sr4 B8 O16]'
_cell_volume [357.8850]
_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 0.2355 0.2500 1.0
B B1 8 0.1940 0.3279 0.6243 1.0
O O2 8 0.0903 0.2359 0.5915 1.0
O O3 8 0.2116 0.3539 0.1461 1.0
] |
MPTS-52 | mp-15161 | Tb2Ru2O7 | data_[Tb16Ru16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.2724]
_cell_length_b [10.2724]
_cell_length_c [10.2724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tb2Ru2O7]
_chemical_formula_sum '[Tb16 Ru16 O56]'
_cell_volume [1083.9720]
_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
[
Tb Tb0 16 0.1250 0.1250 0.1250 1.0
Ru Ru1 16 0.1250 0.1250 0.6250 1.0
O O2 48 0.0000 0.0000 0.2882 1.0
O O3 8 0.0000 0.0000 0.0000 1.0
] |
MPTS-52 | mp-758157 | Na4H2RuN6O13 | data_[Na16H8Ru4N24O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
Ru 2.2000 1.3000 0.6610
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0020]
_cell_length_b [13.0499]
_cell_length_c [12.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na4H2RuN6O13]
_chemical_formula_sum '[Na16 H8 Ru4 N24 O52]'
_cell_volume [1279.0661]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1528 0.1248 0.3807 1.0
Na Na1 8 0.2430 0.4129 0.3064 1.0
H H2 8 0.0154 0.4521 0.6877 1.0
Ru Ru3 4 0.2500 0.2500 0.0000 1.0
N N4 8 0.0225 0.3250 0.0153 1.0
N N5 8 0.1145 0.1267 0.9323 1.0
N N6 8 0.2332 0.1905 0.1561 1.0
O O7 8 0.0399 0.1167 0.5559 1.0
O O8 8 0.0427 0.3867 0.5547 1.0
O O9 8 0.0596 0.3058 0.4034 1.0
O O10 8 0.1567 0.1068 0.1706 1.0
O O11 8 0.1823 0.0604 0.8755 1.0
O O12 8 0.2065 0.2638 0.7595 1.0
O O13 4 0.0000 0.4975 0.7500 1.0
] |
MPTS-52 | mp-15277 | La5Cu19P12 | data_[La5Cu19P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [12.7284]
_cell_length_b [12.7284]
_cell_length_c [3.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [La5Cu19P12]
_chemical_formula_sum '[La5 Cu19 P12]'
_cell_volume [558.2731]
_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
[
La La0 3 0.0000 0.8075 0.5000 1.0
La La1 2 0.3333 0.6667 0.0000 1.0
Cu Cu2 6 0.1177 0.6344 0.5000 1.0
Cu Cu3 6 0.1718 0.3789 0.0000 1.0
Cu Cu4 3 0.0000 0.2886 0.5000 1.0
Cu Cu5 3 0.0000 0.4504 0.0000 1.0
Cu Cu6 1 0.0000 0.0000 0.0000 1.0
P P7 6 0.1726 0.4796 0.5000 1.0
P P8 3 0.0000 0.1768 0.0000 1.0
P P9 3 0.0000 0.6309 0.0000 1.0
] |
MPTS-52 | mp-15275 | NaGdTiO4 | data_[Na2Gd2Ti2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.7419]
_cell_length_b [3.7419]
_cell_length_c [12.9122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NaGdTiO4]
_chemical_formula_sum '[Na2 Gd2 Ti2 O8]'
_cell_volume [180.7952]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.4168 1.0
Gd Gd1 2 0.0000 0.5000 0.1058 1.0
Ti Ti2 2 0.0000 0.5000 0.7335 1.0
O O3 4 0.0000 0.0000 0.2283 1.0
O O4 2 0.0000 0.5000 0.5964 1.0
O O5 2 0.0000 0.5000 0.9336 1.0
] |
MPTS-52 | mp-15269 | Sr3CdIrO6 | data_[Sr18Cd6Ir6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.7107]
_cell_length_b [9.7107]
_cell_length_c [11.8784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Sr3CdIrO6]
_chemical_formula_sum '[Sr18 Cd6 Ir6 O36]'
_cell_volume [970.0470]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 18 0.0000 0.3618 0.2500 1.0
Cd Cd1 6 0.0000 0.0000 0.2500 1.0
Ir Ir2 6 0.0000 0.0000 0.0000 1.0
O O3 36 0.0212 0.1777 0.3952 1.0
] |
MPTS-52 | mp-697033 | CdH4CN2Cl2O | data_[Cd2H8C2N4Cl4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.8214]
_cell_length_b [8.2952]
_cell_length_c [10.2612]
_cell_angle_alpha [75.2330]
_cell_angle_beta [82.6575]
_cell_angle_gamma [81.9846]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CdH4CN2Cl2O]
_chemical_formula_sum '[Cd2 H8 C2 N4 Cl4 O2]'
_cell_volume [310.0057]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.2684 0.6194 0.8220 1.0
H H1 2 0.0990 0.0317 0.1237 1.0
H H2 2 0.1105 0.8171 0.1987 1.0
H H3 2 0.1697 0.2781 0.5913 1.0
H H4 2 0.4028 0.1392 0.5005 1.0
C C5 2 0.1894 0.0291 0.6911 1.0
N N6 2 0.0012 0.9369 0.1966 1.0
N N7 2 0.2814 0.1596 0.5902 1.0
Cl Cl8 2 0.1474 0.4877 0.3099 1.0
Cl Cl9 2 0.3138 0.3067 0.0126 1.0
O O10 2 0.2926 0.8794 0.6800 1.0
] |
MPTS-52 | mp-703350 | La2(GeO3)3 | data_[La4Ge6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8033]
_cell_length_b [7.8084]
_cell_length_c [8.9098]
_cell_angle_alpha [107.9328]
_cell_angle_beta [108.3273]
_cell_angle_gamma [91.4226]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [La2(GeO3)3]
_chemical_formula_sum '[La4 Ge6 O18]'
_cell_volume [361.3164]
_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 0.1338 0.1997 0.2195 1.0
La La1 2 0.1929 0.8197 0.4178 1.0
Ge Ge2 2 0.2374 0.5118 0.0014 1.0
Ge Ge3 2 0.3379 0.4816 0.6605 1.0
Ge Ge4 2 0.4275 0.0733 0.8536 1.0
O O5 2 0.0119 0.6761 0.0448 1.0
O O6 2 0.1201 0.0112 0.6991 1.0
O O7 2 0.1295 0.5134 0.7761 1.0
O O8 2 0.1879 0.2779 0.5043 1.0
O O9 2 0.2909 0.9945 0.0011 1.0
O O10 2 0.3498 0.5341 0.2329 1.0
O O11 2 0.3898 0.6762 0.6138 1.0
O O12 2 0.4218 0.9726 0.3052 1.0
O O13 2 0.4690 0.3270 0.9539 1.0
] |
MPTS-52 | mp-29090 | Rb4Au6S5 | data_[Rb8Au12S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [10.1970]
_cell_length_b [10.1970]
_cell_length_c [10.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Rb4Au6S5]
_chemical_formula_sum '[Rb8 Au12 S10]'
_cell_volume [925.5403]
_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 6 0.0760 0.4204 0.7500 1.0
Rb Rb1 2 0.0000 0.0000 0.0000 1.0
Au Au2 12 0.1726 0.7172 0.0937 1.0
S S3 6 0.0405 0.7717 0.2500 1.0
S S4 4 0.3333 0.6667 0.5355 1.0
] |
MPTS-52 | mp-29089 | Sr2GeN2 | data_[Sr16Ge8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [11.8599]
_cell_length_b [11.8599]
_cell_length_c [5.4265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [Sr2GeN2]
_chemical_formula_sum '[Sr16 Ge8 N16]'
_cell_volume [763.2855]
_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
[
Sr Sr0 8 0.0220 0.6514 0.5000 1.0
Sr Sr1 8 0.0802 0.8664 0.0000 1.0
Ge Ge2 8 0.1510 0.2560 0.0000 1.0
N N3 8 0.0115 0.3349 0.0000 1.0
N N4 8 0.0986 0.8662 0.5000 1.0
] |
MPTS-52 | mp-29088 | Sr3(GeN)2 | data_[Sr6Ge4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1032]
_cell_length_b [3.9132]
_cell_length_c [9.6957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr3(GeN)2]
_chemical_formula_sum '[Sr6 Ge4 N4]'
_cell_volume [318.9538]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1188 0.7500 0.3532 1.0
Sr Sr1 2 0.3176 0.7500 0.9435 1.0
Sr Sr2 2 0.4811 0.2500 0.3304 1.0
Ge Ge3 2 0.0858 0.2500 0.0570 1.0
Ge Ge4 2 0.2413 0.2500 0.6506 1.0
N N5 2 0.3152 0.2500 0.4917 1.0
N N6 2 0.4298 0.2500 0.8260 1.0
] |
MPTS-52 | mp-29087 | Ba2(SnSb2)3 | data_[Ba8Sn12Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.6156]
_cell_length_b [4.4936]
_cell_length_c [25.0086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2(SnSb2)3]
_chemical_formula_sum '[Ba8 Sn12 Sb24]'
_cell_volume [1530.0972]
_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 0.0486 0.2500 0.4208 1.0
Ba Ba1 4 0.1302 0.2500 0.1085 1.0
Sn Sn2 4 0.0415 0.2500 0.2495 1.0
Sn Sn3 4 0.1803 0.7500 0.9020 1.0
Sn Sn4 4 0.1946 0.2500 0.7658 1.0
Sb Sb5 4 0.0652 0.2500 0.8559 1.0
Sb Sb6 4 0.0704 0.7500 0.0029 1.0
Sb Sb7 4 0.1160 0.7500 0.3150 1.0
Sb Sb8 4 0.1510 0.7500 0.6967 1.0
Sb Sb9 4 0.1612 0.2500 0.5780 1.0
Sb Sb10 4 0.1990 0.7500 0.5024 1.0
] |
MPTS-52 | mp-19228 | K2MnV4O12 | data_[K4Mn2V8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4178]
_cell_length_b [9.5566]
_cell_length_c [9.8647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8368]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2MnV4O12]
_chemical_formula_sum '[K4 Mn2 V8 O24]'
_cell_volume [659.1563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2731 0.7109 0.9045 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
V V2 4 0.2089 0.2260 0.3677 1.0
V V3 4 0.4558 0.0576 0.7479 1.0
O O4 4 0.0561 0.1360 0.1953 1.0
O O5 4 0.0738 0.1672 0.8998 1.0
O O6 4 0.3023 0.5692 0.6467 1.0
O O7 4 0.3528 0.1042 0.5336 1.0
O O8 4 0.3725 0.1740 0.8423 1.0
O O9 4 0.3896 0.6056 0.2486 1.0
] |
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