Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 763
1.78k
|
|---|---|---|---|
MP-20 | mp-1219522 | RuRh4 | data_[Ru3Rh12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.7225]
_cell_length_b [2.7225]
_cell_length_c [33.1426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RuRh4]
_chemical_formula_sum '[Ru3 Rh12]'
_cell_volume [212.7491]
_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
[
Ru Ru0 3 0.0000 0.0000 0.0000 1.0
Rh Rh1 6 0.0000 0.0000 0.1998 1.0
Rh Rh2 6 0.0000 0.0000 0.3989 1.0
] |
MP-20 | mp-1183187 | AlFe2Ge | data_[Al4Fe8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7238]
_cell_length_b [5.7238]
_cell_length_c [5.7238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [AlFe2Ge]
_chemical_formula_sum '[Al4 Fe8 Ge4]'
_cell_volume [187.5235]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.5000 1.0
Fe Fe1 8 0.2500 0.2500 0.2500 1.0
Ge Ge2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1095550 | HoAsPt | data_[Ho4As4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2744]
_cell_length_b [4.2744]
_cell_length_c [15.5140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HoAsPt]
_chemical_formula_sum '[Ho4 As4 Pt4]'
_cell_volume [245.4681]
_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 2 0.0000 0.0000 0.0000 1.0
Ho Ho1 2 0.0000 0.0000 0.2500 1.0
As As2 4 0.3333 0.6667 0.8839 1.0
Pt Pt3 4 0.3333 0.6667 0.3647 1.0
] |
MP-20 | mp-1222929 | LaAlNi4 | data_[La2Al2Ni8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.1678]
_cell_length_b [8.5086]
_cell_length_c [4.0479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LaAlNi4]
_chemical_formula_sum '[La2 Al2 Ni8]'
_cell_volume [177.9881]
_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 0.0000 0.5000 0.0000 1.0
Al Al1 2 0.0000 0.0000 0.5000 1.0
Ni Ni2 4 0.0000 0.1674 0.0000 1.0
Ni Ni3 4 0.2500 0.2500 0.5000 1.0
] |
MP-20 | mp-570778 | Cl2 | data_[Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [11.7658]
_cell_length_b [11.7658]
_cell_length_c [8.2035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [Cl2]
_chemical_formula_sum '[Cl16]'
_cell_volume [1135.6489]
_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
[
Cl Cl0 16 0.1061 0.1555 0.1392 1.0
] |
MP-20 | mp-13384 | ErAg(PSe3)2 | data_[Er2Ag2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [6.6536]
_cell_length_b [6.6536]
_cell_length_c [15.2317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [ErAg(PSe3)2]
_chemical_formula_sum '[Er2 Ag2 P4 Se12]'
_cell_volume [583.9666]
_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 0.2500 1.0
Ag Ag1 2 0.3333 0.6667 0.7500 1.0
P P2 4 0.3333 0.6667 0.1753 1.0
Se Se3 12 0.0221 0.3438 0.1316 1.0
] |
MP-20 | mp-21510 | K2NaInAs2 | data_[K8Na4In4As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.8243]
_cell_length_b [15.4978]
_cell_length_c [6.8687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [K2NaInAs2]
_chemical_formula_sum '[K8 Na4 In4 As8]'
_cell_volume [726.4449]
_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 0.2394 0.8241 0.0000 1.0
Na Na1 4 0.0000 0.0000 0.2500 1.0
In In2 4 0.0000 0.5000 0.2500 1.0
As As3 8 0.2175 0.3982 0.5000 1.0
] |
MP-20 | mp-1220781 | NaLi3V4O12 | data_[Na2Li6V8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.3172]
_cell_length_b [8.9926]
_cell_length_c [5.9226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0607]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [NaLi3V4O12]
_chemical_formula_sum '[Na2 Li6 V8 O24]'
_cell_volume [516.1534]
_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 0.7126 0.0000 1.0
Li Li1 2 0.0000 0.0864 0.0000 1.0
Li Li2 2 0.0000 0.2725 0.5000 1.0
Li Li3 2 0.0000 0.9166 0.5000 1.0
V V4 4 0.2102 0.4068 0.9957 1.0
V V5 4 0.2132 0.5936 0.4989 1.0
O O6 4 0.1121 0.1068 0.4073 1.0
O O7 4 0.1157 0.9050 0.9009 1.0
O O8 4 0.1431 0.4886 0.6962 1.0
O O9 4 0.1442 0.7637 0.4554 1.0
O O10 4 0.1453 0.5073 0.2032 1.0
O O11 4 0.1461 0.2341 0.9557 1.0
] |
MP-20 | mp-1226822 | Ce2Y(AlPd)3 | data_[Ce4Y2Al6Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1566]
_cell_length_b [12.5079]
_cell_length_c [7.1330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ce2Y(AlPd)3]
_chemical_formula_sum '[Ce4 Y2 Al6 Pd6]'
_cell_volume [370.8494]
_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 4 0.5000 0.2112 0.2110 1.0
Y Y1 2 0.5000 0.0000 0.5810 1.0
Al Al2 4 0.0000 0.1154 0.8833 1.0
Al Al3 2 0.0000 0.0000 0.2334 1.0
Pd Pd4 4 0.0000 0.1678 0.4988 1.0
Pd Pd5 2 0.5000 0.0000 0.9993 1.0
] |
MP-20 | mp-20334 | CoCu2O3 | data_[Co2Cu4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.9413]
_cell_length_b [9.6314]
_cell_length_c [3.3468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CoCu2O3]
_chemical_formula_sum '[Co2 Cu4 O6]'
_cell_volume [127.0438]
_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 0.8058 1.0
Cu Cu1 4 0.0000 0.3357 0.6866 1.0
O O2 4 0.0000 0.1602 0.3903 1.0
O O3 2 0.0000 0.5000 0.0101 1.0
] |
MP-20 | mp-997094 | SrAuO2 | data_[Sr4Au4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1697]
_cell_length_b [9.9641]
_cell_length_c [3.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrAuO2]
_chemical_formula_sum '[Sr4 Au4 O8]'
_cell_volume [262.2968]
_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 0.2500 0.2500 0.0000 1.0
Au Au1 2 0.0000 0.0000 0.5000 1.0
Au Au2 2 0.0000 0.5000 0.5000 1.0
O O3 4 0.0000 0.2929 0.5000 1.0
O O4 4 0.2481 0.0000 0.2233 1.0
] |
MP-20 | mvc-3973 | Ca2BiSbO6 | data_[Ca4Bi2Sb2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Bi 2.0200 1.6000 1.0350
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7689]
_cell_length_b [8.2396]
_cell_length_c [5.9726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4272]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2BiSbO6]
_chemical_formula_sum '[Ca4 Bi2 Sb2 O12]'
_cell_volume [283.8917]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.0038 0.2500 0.0513 1.0
Ca Ca1 2 0.4882 0.2500 0.5566 1.0
Bi Bi2 2 0.5000 0.0000 0.0000 1.0
Sb Sb3 2 0.0000 0.0000 0.5000 1.0
O O4 4 0.1605 0.0588 0.7869 1.0
O O5 4 0.2875 0.0614 0.3328 1.0
O O6 2 0.1181 0.7500 0.5552 1.0
O O7 2 0.3647 0.7500 0.0744 1.0
] |
MP-20 | mp-8560 | SF6 | data_[S2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [5.9897]
_cell_length_b [5.9897]
_cell_length_c [5.9897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [SF6]
_chemical_formula_sum '[S2 F12]'
_cell_volume [214.8899]
_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
[
S S0 2 0.0000 0.0000 0.0000 1.0
F F1 12 0.0000 0.0000 0.2666 1.0
] |
MP-20 | mp-4475 | Tl(CoSe)2 | data_[Tl2Co4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Co 1.8800 1.3500 0.7683
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8646]
_cell_length_b [3.8646]
_cell_length_c [13.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tl(CoSe)2]
_chemical_formula_sum '[Tl2 Co4 Se4]'
_cell_volume [203.4339]
_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 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.0000 0.5000 0.2500 1.0
Se Se2 4 0.0000 0.0000 0.3471 1.0
] |
MP-20 | mp-20347 | NdSnPt | data_[Nd4Sn4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4828]
_cell_length_b [4.6494]
_cell_length_c [8.1289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdSnPt]
_chemical_formula_sum '[Nd4 Sn4 Pt4]'
_cell_volume [282.8073]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0119 0.2500 0.6954 1.0
Sn Sn1 4 0.1771 0.2500 0.0840 1.0
Pt Pt2 4 0.2107 0.7500 0.9090 1.0
] |
MP-20 | mp-1224395 | Hf(AlFe)6 | data_[Hf2Al12Fe12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.9519]
_cell_length_b [8.4114]
_cell_length_c [8.5333]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf(AlFe)6]
_chemical_formula_sum '[Hf2 Al12 Fe12]'
_cell_volume [355.4327]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0000 1.0
Al Al1 4 0.0000 0.0000 0.3437 1.0
Al Al2 4 0.0000 0.3350 0.0000 1.0
Al Al3 4 0.0000 0.5000 0.3160 1.0
Fe Fe4 8 0.2500 0.2500 0.2500 1.0
Fe Fe5 4 0.0000 0.2612 0.5000 1.0
] |
MP-20 | mp-1147589 | Ba2CuSeO2 | data_[Ba2Cu1Se1O2]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.0527]
_cell_length_b [4.0527]
_cell_length_c [7.5618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2CuSeO2]
_chemical_formula_sum '[Ba2 Cu1 Se1 O2]'
_cell_volume [124.1993]
_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 2 0.5000 0.5000 0.2512 1.0
Cu Cu1 1 0.0000 0.0000 0.5000 1.0
Se Se2 1 0.0000 0.0000 0.0000 1.0
O O3 2 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-1248625 | MgMn(SiO3)2 | data_[Mg4Mn4Si8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1120]
_cell_length_b [9.3368]
_cell_length_c [5.4743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgMn(SiO3)2]
_chemical_formula_sum '[Mg4 Mn4 Si8 O24]'
_cell_volume [480.5813]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.2417 0.2500 1.0
Mn Mn1 4 0.0000 0.1047 0.7500 1.0
Si Si2 8 0.2019 0.4139 0.7096 1.0
O O3 8 0.1191 0.2626 0.6284 1.0
O O4 8 0.1235 0.0931 0.1675 1.0
O O5 8 0.1504 0.4968 0.9270 1.0
] |
MP-20 | mp-1106129 | Bi4Te2Br2O9 | data_[Bi4Te2Br2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [5.5705]
_cell_length_b [5.5705]
_cell_length_c [9.8170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Bi4Te2Br2O9]
_chemical_formula_sum '[Bi4 Te2 Br2 O9]'
_cell_volume [304.6241]
_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
[
Bi Bi0 2 0.0000 0.5000 0.5466 1.0
Bi Bi1 1 0.0000 0.0000 0.7978 1.0
Bi Bi2 1 0.5000 0.5000 0.8098 1.0
Te Te3 1 0.0000 0.0000 0.3008 1.0
Te Te4 1 0.5000 0.5000 0.2521 1.0
Br Br5 2 0.0000 0.5000 0.9844 1.0
O O6 4 0.2562 0.2562 0.6822 1.0
O O7 4 0.2694 0.2694 0.3425 1.0
O O8 1 0.0000 0.0000 0.4918 1.0
] |
MP-20 | mp-557163 | TaPbF7 | data_[Ta2Pb2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9958]
_cell_length_b [7.4339]
_cell_length_c [6.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0210]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaPbF7]
_chemical_formula_sum '[Ta2 Pb2 F14]'
_cell_volume [255.3043]
_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 0.4663 0.2500 0.7823 1.0
Pb Pb1 2 0.0145 0.2500 0.3164 1.0
F F2 4 0.1991 0.0786 0.6412 1.0
F F3 4 0.3266 0.5305 0.2113 1.0
F F4 2 0.1710 0.2500 0.9508 1.0
F F5 2 0.3547 0.7500 0.9494 1.0
F F6 2 0.4048 0.7500 0.4879 1.0
] |
MP-20 | mp-1210309 | Na3TbBr6 | data_[Na6Tb2Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tb 1.1000 1.7500 0.9815
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3823]
_cell_length_b [7.7398]
_cell_length_c [13.1694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3TbBr6]
_chemical_formula_sum '[Na6 Tb2 Br12]'
_cell_volume [628.6877]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2718 0.5663 0.2583 1.0
Na Na1 2 0.5000 0.0000 0.5000 1.0
Tb Tb2 2 0.0000 0.0000 0.0000 1.0
Br Br3 4 0.1009 0.5714 0.7376 1.0
Br Br4 4 0.2440 0.1924 0.5786 1.0
Br Br5 4 0.3819 0.6782 0.5656 1.0
] |
MP-20 | mp-10225 | NaVS2 | data_[Na3V3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5716]
_cell_length_b [3.5716]
_cell_length_c [20.0044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NaVS2]
_chemical_formula_sum '[Na3 V3 S6]'
_cell_volume [220.9971]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 0.0000 0.0000 0.8338 1.0
V V1 3 0.0000 0.0000 0.0022 1.0
S S2 3 0.0000 0.0000 0.4023 1.0
S S3 3 0.0000 0.0000 0.6017 1.0
] |
MP-20 | mp-1219515 | Ru2SeS3 | data_[Ru4Se2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7467]
_cell_length_b [5.7485]
_cell_length_c [5.7497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ru2SeS3]
_chemical_formula_sum '[Ru4 Se2 S6]'
_cell_volume [189.9223]
_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
[
Ru Ru0 2 0.0076 0.5031 0.2481 1.0
Ru Ru1 2 0.4999 0.9951 0.2403 1.0
Se Se2 2 0.3827 0.8837 0.6331 1.0
S S3 2 0.1133 0.3866 0.6390 1.0
S S4 2 0.1139 0.1143 0.1355 1.0
S S5 2 0.3827 0.6172 0.1306 1.0
] |
MP-20 | mp-862866 | PaTe3 | data_[Pa2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.7021]
_cell_length_b [6.7021]
_cell_length_c [5.6607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [PaTe3]
_chemical_formula_sum '[Pa2 Te6]'
_cell_volume [220.2032]
_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
[
Pa Pa0 2 0.3333 0.6667 0.7500 1.0
Te Te1 6 0.1756 0.3511 0.2500 1.0
] |
MP-20 | mp-1219977 | PrCuGe | data_[Pr1Cu1Ge1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.2390]
_cell_length_b [4.2390]
_cell_length_c [4.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PrCuGe]
_chemical_formula_sum '[Pr1 Cu1 Ge1]'
_cell_volume [64.6910]
_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
[
Pr Pr0 1 0.3333 0.6667 0.0000 1.0
Cu Cu1 1 0.6667 0.3333 0.5000 1.0
Ge Ge2 1 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-557296 | Sr2MnSbO6 | data_[Sr4Mn2Sb2O12]
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
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5967]
_cell_length_b [5.5967]
_cell_length_c [8.3155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2MnSbO6]
_chemical_formula_sum '[Sr4 Mn2 Sb2 O12]'
_cell_volume [260.4699]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.5000 0.2500 1.0
Mn Mn1 2 0.0000 0.0000 0.0000 1.0
Sb Sb2 2 0.0000 0.0000 0.5000 1.0
O O3 8 0.2465 0.2465 0.0000 1.0
O O4 4 0.0000 0.0000 0.2627 1.0
] |
MP-20 | mp-7376 | Sr3(AlSn)2 | data_[Sr6Al4Sn4]
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
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5082]
_cell_length_b [4.9826]
_cell_length_c [20.0537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sr3(AlSn)2]
_chemical_formula_sum '[Sr6 Al4 Sn4]'
_cell_volume [450.4577]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.1823 1.0
Sr Sr1 2 0.0000 0.5000 0.5000 1.0
Al Al2 4 0.0000 0.5000 0.0634 1.0
Sn Sn3 4 0.0000 0.0000 0.3584 1.0
] |
MP-20 | mp-559094 | Cu2H3ClO3 | data_[Cu4H6Cl2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7418]
_cell_length_b [6.1733]
_cell_length_c [5.8011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5994]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cu2H3ClO3]
_chemical_formula_sum '[Cu4 H6 Cl2 O6]'
_cell_volume [205.6109]
_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 0.4729 0.7500 0.0075 1.0
Cu Cu1 2 0.5000 0.0000 0.5000 1.0
H H2 4 0.1979 0.0404 0.8099 1.0
H H3 2 0.1738 0.2500 0.4660 1.0
Cl Cl4 2 0.1088 0.7500 0.2795 1.0
O O5 4 0.3670 0.0068 0.8154 1.0
O O6 2 0.3305 0.2500 0.3967 1.0
] |
MP-20 | mp-1205575 | Sr2ScOsO6 | data_[Sr8Sc4Os4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sc 1.3600 1.6000 0.8850
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.0951]
_cell_length_b [8.0951]
_cell_length_c [8.0951]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2ScOsO6]
_chemical_formula_sum '[Sr8 Sc4 Os4 O24]'
_cell_volume [530.4791]
_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 0.2500 0.2500 0.2500 1.0
Sc Sc1 4 0.0000 0.0000 0.5000 1.0
Os Os2 4 0.0000 0.0000 0.0000 1.0
O O3 24 0.0000 0.0000 0.2435 1.0
] |
MP-20 | mp-1187051 | Sm2CdIn | data_[Sm8Cd4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6562]
_cell_length_b [7.6562]
_cell_length_c [7.6562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sm2CdIn]
_chemical_formula_sum '[Sm8 Cd4 In4]'
_cell_volume [448.7943]
_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
[
Sm Sm0 8 0.2500 0.2500 0.2500 1.0
Cd Cd1 4 0.0000 0.0000 0.5000 1.0
In In2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1019378 | Al3GaN4 | data_[Al3Ga1N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [4.4316]
_cell_length_b [4.4316]
_cell_length_c [4.4316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Al3GaN4]
_chemical_formula_sum '[Al3 Ga1 N4]'
_cell_volume [87.0308]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 3 0.0000 0.5000 0.5000 1.0
Ga Ga1 1 0.0000 0.0000 0.0000 1.0
N N2 4 0.2559 0.2559 0.2559 1.0
] |
MP-20 | mp-1189929 | Li2PtF6 | data_[Li4Pt2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.7338]
_cell_length_b [4.7493]
_cell_length_c [10.4621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8312]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2PtF6]
_chemical_formula_sum '[Li4 Pt2 F12]'
_cell_volume [209.8899]
_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 0.3347 0.5176 0.8368 1.0
Pt Pt1 2 0.0000 0.0000 0.0000 1.0
F F2 4 0.0333 0.1947 0.8402 1.0
F F3 4 0.2971 0.7054 0.0020 1.0
F F4 4 0.3558 0.1877 0.1614 1.0
] |
MP-20 | mp-29364 | Li5SbO5 | data_[Li10Sb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8278]
_cell_length_b [4.0679]
_cell_length_c [5.8794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li5SbO5]
_chemical_formula_sum '[Li10 Sb2 O10]'
_cell_volume [222.3968]
_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 0.1886 0.5000 0.8608 1.0
Li Li1 4 0.2113 0.5000 0.3417 1.0
Li Li2 2 0.0000 0.0000 0.5000 1.0
Sb Sb3 2 0.0000 0.0000 0.0000 1.0
O O4 4 0.1439 0.0000 0.8262 1.0
O O5 4 0.1569 0.0000 0.3171 1.0
O O6 2 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-3827 | KFeS2 | data_[K4Fe4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.0219]
_cell_length_b [11.2886]
_cell_length_c [5.3710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KFeS2]
_chemical_formula_sum '[K4 Fe4 S8]'
_cell_volume [394.0474]
_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 0.3581 0.7500 1.0
Fe Fe1 4 0.0000 0.0021 0.2500 1.0
S S2 8 0.1906 0.1061 0.5972 1.0
] |
MP-20 | mp-1186253 | Nd2MgCd | data_[Nd8Mg4Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7355]
_cell_length_b [7.7355]
_cell_length_c [7.7355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Nd2MgCd]
_chemical_formula_sum '[Nd8 Mg4 Cd4]'
_cell_volume [462.8715]
_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
[
Nd Nd0 8 0.2500 0.2500 0.2500 1.0
Mg Mg1 4 0.0000 0.0000 0.0000 1.0
Cd Cd2 4 0.0000 0.0000 0.5000 1.0
] |
MP-20 | mp-4574 | YbTaO4 | data_[Yb2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [5.0592]
_cell_length_b [5.5831]
_cell_length_c [5.5281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6567]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [YbTaO4]
_chemical_formula_sum '[Yb2 Ta2 O8]'
_cell_volume [155.3860]
_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 0.0000 0.2262 0.7500 1.0
Ta Ta1 2 0.5000 0.2883 0.2500 1.0
O O2 4 0.2506 0.0816 0.0977 1.0
O O3 4 0.2806 0.4386 0.4841 1.0
] |
MP-20 | mp-1184112 | Er2MgOs | data_[Er8Mg4Os4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0103]
_cell_length_b [7.0103]
_cell_length_c [7.0103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Er2MgOs]
_chemical_formula_sum '[Er8 Mg4 Os4]'
_cell_volume [344.5137]
_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 8 0.2500 0.2500 0.2500 1.0
Mg Mg1 4 0.0000 0.0000 0.5000 1.0
Os Os2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-551131 | Co2AsClO4 | data_[Co4As2Cl2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9946]
_cell_length_b [6.7126]
_cell_length_c [6.9596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Co2AsClO4]
_chemical_formula_sum '[Co4 As2 Cl2 O8]'
_cell_volume [233.2536]
_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
Co Co1 2 0.3497 0.7500 0.2691 1.0
As As2 2 0.4899 0.7500 0.7601 1.0
Cl Cl3 2 0.1657 0.2500 0.7675 1.0
O O4 4 0.3055 0.0439 0.2014 1.0
O O5 2 0.2401 0.7500 0.9355 1.0
O O6 2 0.3235 0.7500 0.5468 1.0
] |
MP-20 | mp-1228329 | Ba2PtAu | data_[Ba4Pt2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.8469]
_cell_length_b [4.5030]
_cell_length_c [12.0808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba2PtAu]
_chemical_formula_sum '[Ba4 Pt2 Au2]'
_cell_volume [263.6669]
_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 0.0000 0.0000 0.1367 1.0
Ba Ba1 2 0.5000 0.0000 0.8627 1.0
Pt Pt2 2 0.5000 0.0000 0.5761 1.0
Au Au3 2 0.0000 0.0000 0.4244 1.0
] |
MP-20 | mp-7121 | Dy(AlSi)2 | data_[Dy1Al2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
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 [4.2151]
_cell_length_b [4.2151]
_cell_length_c [6.5567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Dy(AlSi)2]
_chemical_formula_sum '[Dy1 Al2 Si2]'
_cell_volume [100.8873]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1.0
Al Al1 2 0.3333 0.6667 0.6452 1.0
Si Si2 2 0.3333 0.6667 0.2593 1.0
] |
MP-20 | mp-1079307 | Dy3(CoGe2)2 | data_[Dy6Co4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6151]
_cell_length_b [4.1807]
_cell_length_c [8.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Dy3(CoGe2)2]
_chemical_formula_sum '[Dy6 Co4 Ge8]'
_cell_volume [338.5303]
_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
[
Dy Dy0 4 0.1234 0.5000 0.6933 1.0
Dy Dy1 2 0.0000 0.0000 0.0000 1.0
Co Co2 4 0.1909 0.5000 0.3716 1.0
Ge Ge3 4 0.0983 0.0000 0.4002 1.0
Ge Ge4 4 0.2100 0.5000 0.0795 1.0
] |
MP-20 | mp-1219582 | RbAlNiF6 | data_[Rb4Al4Ni4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.1200]
_cell_length_b [7.2043]
_cell_length_c [10.1014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [RbAlNiF6]
_chemical_formula_sum '[Rb4 Al4 Ni4 F24]'
_cell_volume [518.1464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.2500 0.8712 1.0
Al Al1 4 0.2500 0.2500 0.2500 1.0
Ni Ni2 4 0.0000 0.0000 0.5000 1.0
F F3 16 0.2104 0.0698 0.3724 1.0
F F4 4 0.0000 0.2500 0.2012 1.0
F F5 4 0.0000 0.2500 0.5861 1.0
] |
MP-20 | mp-1207143 | LaCd2Cu | data_[La4Cd8Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cd 1.6900 1.5500 1.0900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.1535]
_cell_length_b [7.1535]
_cell_length_c [7.1535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LaCd2Cu]
_chemical_formula_sum '[La4 Cd8 Cu4]'
_cell_volume [366.0565]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1.0
Cd Cd1 4 0.0000 0.0000 0.5000 1.0
Cd Cd2 4 0.2500 0.2500 0.7500 1.0
Cu Cu3 4 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1225505 | Er2InAg | data_[Er2In1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6691]
_cell_length_b [3.6691]
_cell_length_c [7.3790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Er2InAg]
_chemical_formula_sum '[Er2 In1 Ag1]'
_cell_volume [99.3359]
_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
[
Er Er0 2 0.0000 0.0000 0.2345 1.0
In In1 1 0.5000 0.5000 0.5000 1.0
Ag Ag2 1 0.5000 0.5000 0.0000 1.0
] |
MP-20 | mp-2498 | PrOs2 | data_[Pr8Os16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7366]
_cell_length_b [7.7366]
_cell_length_c [7.7366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrOs2]
_chemical_formula_sum '[Pr8 Os16]'
_cell_volume [463.0722]
_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
[
Pr Pr0 8 0.0000 0.0000 0.0000 1.0
Os Os1 16 0.1250 0.1250 0.6250 1.0
] |
MP-20 | mp-1217205 | Ti5CuS10 | data_[Ti5Cu1S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8933]
_cell_length_b [6.8104]
_cell_length_c [8.3333]
_cell_angle_alpha [72.0745]
_cell_angle_beta [69.3612]
_cell_angle_gamma [89.9401]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti5CuS10]
_chemical_formula_sum '[Ti5 Cu1 S10]'
_cell_volume [295.6269]
_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
[
Ti Ti0 2 0.0979 0.1977 0.2950 1.0
Ti Ti1 2 0.3055 0.6012 0.8992 1.0
Ti Ti2 1 0.5000 0.0000 0.5000 1.0
Cu Cu3 1 0.0000 0.5000 0.5000 1.0
S S4 2 0.0160 0.4521 0.8037 1.0
S S5 2 0.1873 0.9456 0.7973 1.0
S S6 2 0.2163 0.8529 0.4011 1.0
S S7 2 0.3831 0.3461 0.3990 1.0
S S8 2 0.4152 0.2538 0.0017 1.0
] |
MP-20 | mp-25972 | MnPO4 | data_[Mn8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.5154]
_cell_length_b [11.1651]
_cell_length_c [9.3978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [MnPO4]
_chemical_formula_sum '[Mn8 P8 O32]'
_cell_volume [578.7241]
_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
[
Mn Mn0 8 0.0000 0.0000 0.2115 1.0
P P1 8 0.0000 0.0000 0.8645 1.0
O O2 16 0.0561 0.3124 0.0223 1.0
O O3 16 0.1161 0.4089 0.4712 1.0
] |
MP-20 | mp-755352 | Li2HfO3 | data_[Li8Hf4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.4377]
_cell_length_b [9.0211]
_cell_length_c [5.4114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7781]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2HfO3]
_chemical_formula_sum '[Li8 Hf4 O12]'
_cell_volume [244.7488]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0758 0.2500 1.0
Li Li1 4 0.0000 0.2418 0.7500 1.0
Hf Hf2 4 0.0000 0.4092 0.2500 1.0
O O3 8 0.2274 0.4245 0.0154 1.0
O O4 4 0.2500 0.2500 0.5000 1.0
] |
MP-20 | mp-776331 | Zr5N5O2 | data_[Zr10N10O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.6035]
_cell_length_b [3.1154]
_cell_length_c [9.2583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6061]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr5N5O2]
_chemical_formula_sum '[Zr10 N10 O4]'
_cell_volume [294.5607]
_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
[
Zr Zr0 2 0.1041 0.0000 0.9181 1.0
Zr Zr1 2 0.1988 0.5000 0.3073 1.0
Zr Zr2 2 0.2935 0.0000 0.6903 1.0
Zr Zr3 2 0.3790 0.5000 0.0711 1.0
Zr Zr4 2 0.4958 0.5000 0.4954 1.0
N N5 2 0.1527 0.5000 0.5510 1.0
N N6 2 0.2281 0.5000 0.8480 1.0
N N7 2 0.2551 0.0000 0.1430 1.0
N N8 2 0.3396 0.0000 0.4421 1.0
N N9 2 0.4870 0.0000 0.9882 1.0
O O10 2 0.0399 0.0000 0.2818 1.0
O O11 2 0.4487 0.5000 0.7072 1.0
] |
MP-20 | mp-27791 | SrBe3O4 | data_[Sr2Be6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [4.6222]
_cell_length_b [4.6222]
_cell_length_c [8.9874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [SrBe3O4]
_chemical_formula_sum '[Sr2 Be6 O8]'
_cell_volume [166.2881]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.3333 0.6667 0.2500 1.0
Be Be1 4 0.3333 0.6667 0.5713 1.0
Be Be2 2 0.0000 0.0000 0.0000 1.0
O O3 6 0.0000 0.6661 0.0000 1.0
O O4 2 0.3333 0.6667 0.7500 1.0
] |
MP-20 | mp-20324 | Ba2LuCu3O7 | data_[Ba2Lu1Cu3O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Lu 1.2700 1.7500 1.0010
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.8189]
_cell_length_b [3.8985]
_cell_length_c [11.8019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ba2LuCu3O7]
_chemical_formula_sum '[Ba2 Lu1 Cu3 O7]'
_cell_volume [175.7048]
_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 2 0.5000 0.5000 0.1821 1.0
Lu Lu1 1 0.5000 0.5000 0.5000 1.0
Cu Cu2 2 0.0000 0.0000 0.3582 1.0
Cu Cu3 1 0.0000 0.0000 0.0000 1.0
O O4 2 0.0000 0.0000 0.1600 1.0
O O5 2 0.0000 0.5000 0.3836 1.0
O O6 2 0.5000 0.0000 0.3842 1.0
O O7 1 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-849493 | Li2FeF4 | data_[Li4Fe2F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6327]
_cell_length_b [5.3727]
_cell_length_c [5.8671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2FeF4]
_chemical_formula_sum '[Li4 Fe2 F8]'
_cell_volume [156.1037]
_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 0.1276 0.7029 0.1805 1.0
Li Li1 2 0.3472 0.6529 0.8225 1.0
Fe Fe2 2 0.2550 0.1722 0.5031 1.0
F F3 2 0.0106 0.4998 0.3789 1.0
F F4 2 0.0152 0.5345 0.8551 1.0
F F5 2 0.4590 0.8244 0.5969 1.0
F F6 2 0.4933 0.8222 0.1472 1.0
] |
MP-20 | mp-753348 | Fe(CoO2)2 | data_[Fe4Co8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [6.0020]
_cell_length_b [6.0173]
_cell_length_c [8.3004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Fe(CoO2)2]
_chemical_formula_sum '[Fe4 Co8 O16]'
_cell_volume [299.7794]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1.0
Co Co1 4 0.0000 0.2500 0.6216 1.0
Co Co2 4 0.2500 0.2500 0.2500 1.0
O O3 8 0.0000 0.0189 0.2413 1.0
O O4 8 0.2315 0.2500 0.0153 1.0
] |
MP-20 | mp-1185443 | LiYbPb2 | data_[Li4Yb4Pb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5264]
_cell_length_b [7.5264]
_cell_length_c [7.5264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiYbPb2]
_chemical_formula_sum '[Li4 Yb4 Pb8]'
_cell_volume [426.3375]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Yb Yb1 4 0.0000 0.0000 0.0000 1.0
Pb Pb2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-1207880 | USnRh2 | data_[U4Sn4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8525]
_cell_length_b [4.4180]
_cell_length_c [7.0168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [USnRh2]
_chemical_formula_sum '[U4 Sn4 Rh8]'
_cell_volume [305.4330]
_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 0.0987 0.2500 0.3085 1.0
Sn Sn1 4 0.1401 0.2500 0.7881 1.0
Rh Rh2 4 0.1095 0.7500 0.0270 1.0
Rh Rh3 4 0.1787 0.7500 0.5761 1.0
] |
MP-20 | mp-23177 | HgBr | data_[Hg4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.9606]
_cell_length_b [4.9606]
_cell_length_c [11.3365]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HgBr]
_chemical_formula_sum '[Hg4 Br4]'
_cell_volume [278.9621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0000 0.1159 1.0
Br Br1 4 0.0000 0.0000 0.3432 1.0
] |
MP-20 | mp-1183051 | AcLa3 | data_[Ac2La6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
La 1.1000 1.9500 1.1720
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6380]
_cell_length_b [7.6380]
_cell_length_c [6.2578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [AcLa3]
_chemical_formula_sum '[Ac2 La6]'
_cell_volume [316.1661]
_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 6 0.1635 0.3270 0.2500 1.0
Ac Ac1 2 0.3333 0.6667 0.7500 1.0
] |
MP-20 | mp-1079700 | Dy6CoTe2 | data_[Dy6Co1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.3509]
_cell_length_b [8.3509]
_cell_length_c [3.8912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Dy6CoTe2]
_chemical_formula_sum '[Dy6 Co1 Te2]'
_cell_volume [235.0092]
_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
[
Dy Dy0 3 0.0000 0.4018 0.5000 1.0
Dy Dy1 3 0.0000 0.7639 0.0000 1.0
Co Co2 1 0.0000 0.0000 0.5000 1.0
Te Te3 2 0.3333 0.6667 0.0000 1.0
] |
MP-20 | mp-1220417 | Nb6PdRh | data_[Nb6Pd1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Pd 2.2000 1.4000 0.8462
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [5.1890]
_cell_length_b [5.1890]
_cell_length_c [5.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [Nb6PdRh]
_chemical_formula_sum '[Nb6 Pd1 Rh1]'
_cell_volume [139.7177]
_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
[
Nb Nb0 6 0.0000 0.5000 0.2480 1.0
Pd Pd1 1 0.5000 0.5000 0.5000 1.0
Rh Rh2 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-29562 | Tl2MoCl6 | data_[Tl8Mo4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.0627]
_cell_length_b [10.0627]
_cell_length_c [10.0627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Tl2MoCl6]
_chemical_formula_sum '[Tl8 Mo4 Cl24]'
_cell_volume [1018.9416]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.2500 0.2500 0.2500 1.0
Mo Mo1 4 0.0000 0.0000 0.0000 1.0
Cl Cl2 24 0.0000 0.0000 0.2380 1.0
] |
MP-20 | mp-9274 | Rb3Sb2Au3 | data_[Rb9Sb6Au9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.6578]
_cell_length_b [6.6578]
_cell_length_c [22.0338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb3Sb2Au3]
_chemical_formula_sum '[Rb9 Sb6 Au9]'
_cell_volume [845.8282]
_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 0.0000 0.0818 1.0
Rb Rb1 3 -0.0000 -0.0000 0.5000 1.0
Sb Sb2 6 0.0000 0.0000 0.2477 1.0
Au Au3 9 0.0000 0.5000 0.0000 1.0
] |
MP-20 | mp-1184689 | Ho2NiRu | data_[Ho8Ni4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ni 1.9100 1.3500 0.7400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7527]
_cell_length_b [6.7527]
_cell_length_c [6.7527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ho2NiRu]
_chemical_formula_sum '[Ho8 Ni4 Ru4]'
_cell_volume [307.9106]
_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 8 0.2500 0.2500 0.2500 1.0
Ni Ni1 4 0.0000 0.0000 0.5000 1.0
Ru Ru2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1187927 | YbAlHg2 | data_[Yb4Al4Hg8]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1038]
_cell_length_b [7.1038]
_cell_length_c [7.1038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbAlHg2]
_chemical_formula_sum '[Yb4 Al4 Hg8]'
_cell_volume [358.4866]
_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 0.0000 0.0000 0.0000 1.0
Al Al1 4 0.0000 0.0000 0.5000 1.0
Hg Hg2 8 0.2500 0.2500 0.2500 1.0
] |
MP-20 | mp-18881 | KCr4O8 | data_[K2Cr8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [9.9476]
_cell_length_b [9.9476]
_cell_length_c [3.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [KCr4O8]
_chemical_formula_sum '[K2 Cr8 O16]'
_cell_volume [297.5936]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.5000 1.0
Cr Cr1 8 0.1519 0.3354 0.5000 1.0
O O2 8 0.0397 0.6627 0.5000 1.0
O O3 8 0.1546 0.2023 0.0000 1.0
] |
MP-20 | mp-1215267 | ZrU4O10 | data_[Zr3U12O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8043]
_cell_length_b [3.8043]
_cell_length_c [46.3700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrU4O10]
_chemical_formula_sum '[Zr3 U12 O30]'
_cell_volume [581.1897]
_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
[
Zr Zr0 3 0.0000 0.0000 0.0000 1.0
U U1 6 0.0000 0.0000 0.2004 1.0
U U2 6 0.0000 0.0000 0.3986 1.0
O O3 6 0.0000 0.0000 0.0479 1.0
O O4 6 0.0000 0.0000 0.1498 1.0
O O5 6 0.0000 0.0000 0.2512 1.0
O O6 6 0.0000 0.0000 0.3482 1.0
O O7 6 0.0000 0.0000 0.4493 1.0
] |
MP-20 | mp-972246 | Tb2ReC2 | data_[Tb8Re4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5918]
_cell_length_b [5.1565]
_cell_length_c [9.9045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tb2ReC2]
_chemical_formula_sum '[Tb8 Re4 C8]'
_cell_volume [336.6578]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0299 0.2500 0.7161 1.0
Tb Tb1 4 0.1822 0.2500 0.0548 1.0
Re Re2 4 0.2230 0.2500 0.3650 1.0
C C3 4 0.0430 0.7500 0.7411 1.0
C C4 4 0.1782 0.7500 0.0484 1.0
] |
MP-20 | mp-1113274 | Rb2CeAgF6 | data_[Rb8Ce4Ag4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ce 1.1200 1.8500 1.0800
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_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 [225]
_chemical_formula_structural [Rb2CeAgF6]
_chemical_formula_sum '[Rb8 Ce4 Ag4 F24]'
_cell_volume [851.6813]
_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 0.2500 0.2500 0.2500 1.0
Ce Ce1 4 0.0000 0.0000 0.5000 1.0
Ag Ag2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2592 1.0
] |
MP-20 | mp-755786 | Li5Fe3(NiO5)2 | data_[Li5Fe3Ni2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.0948]
_cell_length_b [5.1687]
_cell_length_c [7.7372]
_cell_angle_alpha [71.0580]
_cell_angle_beta [71.8814]
_cell_angle_gamma [81.4965]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li5Fe3(NiO5)2]
_chemical_formula_sum '[Li5 Fe3 Ni2 O10]'
_cell_volume [182.9075]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4856 0.7790 0.4131 1.0
Li Li1 2 0.4869 0.3856 0.2250 1.0
Li Li2 1 0.0000 0.5000 0.5000 1.0
Fe Fe3 2 0.0066 0.3132 0.8826 1.0
Fe Fe4 1 0.5000 0.0000 0.0000 1.0
Ni Ni5 2 0.0085 0.9007 0.6923 1.0
O O6 2 0.2207 0.1260 0.4589 1.0
O O7 2 0.2257 0.3256 0.0662 1.0
O O8 2 0.2383 0.9513 0.8571 1.0
O O9 2 0.2413 0.5439 0.6611 1.0
O O10 2 0.2606 0.7570 0.2313 1.0
] |
MP-20 | mp-22957 | SrClF | data_[Sr2Cl2F2]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.1812]
_cell_length_b [4.1812]
_cell_length_c [7.0197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrClF]
_chemical_formula_sum '[Sr2 Cl2 F2]'
_cell_volume [122.7199]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.7988 1.0
Cl Cl1 2 0.0000 0.5000 0.3570 1.0
F F2 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-776473 | VOF3 | data_[V4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4628]
_cell_length_b [5.5276]
_cell_length_c [10.8926]
_cell_angle_alpha [91.7571]
_cell_angle_beta [91.6776]
_cell_angle_gamma [118.3433]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V4 O4 F12]'
_cell_volume [288.9905]
_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 1 0.4604 0.4756 0.7778 1.0
V V1 1 0.5237 0.5438 0.2725 1.0
V V2 1 0.9573 0.9408 0.0262 1.0
V V3 1 0.9764 0.9570 0.5210 1.0
O O4 1 0.2594 0.3317 0.8877 1.0
O O5 1 0.7477 0.8176 0.3589 1.0
O O6 1 0.7515 0.6837 0.1089 1.0
O O7 1 0.7742 0.6956 0.5952 1.0
F F8 1 0.1718 0.8302 0.9503 1.0
F F9 1 0.2182 0.8721 0.4521 1.0
F F10 1 0.2278 0.1501 0.1405 1.0
F F11 1 0.2544 0.1755 0.6480 1.0
F F12 1 0.2765 0.3594 0.3832 1.0
F F13 1 0.3049 0.6498 0.1946 1.0
F F14 1 0.3238 0.6683 0.7019 1.0
F F15 1 0.6810 0.3292 0.2738 1.0
F F16 1 0.7081 0.3544 0.7825 1.0
F F17 1 0.7297 0.8084 0.8628 1.0
F F18 1 0.8111 0.1652 0.0297 1.0
F F19 1 0.8421 0.1915 0.5324 1.0
] |
MP-20 | mp-1540553 | Rb2Ti(TeO4)3 | data_[Rb6Ti3Te9O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2752]
_cell_length_b [7.2752]
_cell_length_c [17.6574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Rb2Ti(TeO4)3]
_chemical_formula_sum '[Rb6 Ti3 Te9 O36]'
_cell_volume [809.3657]
_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 0.0000 0.3691 1.0
Ti Ti1 3 -0.0000 -0.0000 0.0000 1.0
Te Te2 9 0.0000 0.5000 0.5000 1.0
O O3 18 0.0690 0.5345 0.8604 1.0
O O4 18 0.0767 0.5384 0.6040 1.0
] |
MP-20 | mp-1186122 | NaCd2Rh | data_[Na4Cd8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.7387]
_cell_length_b [6.7387]
_cell_length_c [6.7387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaCd2Rh]
_chemical_formula_sum '[Na4 Cd8 Rh4]'
_cell_volume [306.0098]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.5000 1.0
Cd Cd1 8 0.2500 0.2500 0.2500 1.0
Rh Rh2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-2463 | LuFe2 | data_[Lu8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1462]
_cell_length_b [7.1462]
_cell_length_c [7.1462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LuFe2]
_chemical_formula_sum '[Lu8 Fe16]'
_cell_volume [364.9437]
_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
[
Lu Lu0 8 0.0000 0.0000 0.0000 1.0
Fe Fe1 16 0.1250 0.1250 0.6250 1.0
] |
MP-20 | mp-2133 | ZnO | data_[Zn2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2891]
_cell_length_b [3.2891]
_cell_length_c [5.3068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnO]
_chemical_formula_sum '[Zn2 O2]'
_cell_volume [49.7187]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 2 0.3333 0.6667 0.0005 1.0
O O1 2 0.3333 0.6667 0.3798 1.0
] |
MP-20 | mp-1227425 | BiBPbS4 | data_[Bi2B2Pb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.1383]
_cell_length_b [6.3223]
_cell_length_c [9.4067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [BiBPbS4]
_chemical_formula_sum '[Bi2 B2 Pb2 S8]'
_cell_volume [347.8571]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.3151 0.7504 0.1500 1.0
B B1 2 0.1591 0.2498 0.1961 1.0
Pb Pb2 2 0.2665 0.8096 0.5557 1.0
S S3 2 0.0118 0.4925 0.2107 1.0
S S4 2 0.0143 0.0068 0.2143 1.0
S S5 2 0.3940 0.2432 0.5825 1.0
S S6 2 0.4298 0.2485 0.1534 1.0
] |
MP-20 | mp-1030504 | MoW3Se8 | data_[Mo1W3Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3213]
_cell_length_b [3.3213]
_cell_length_c [37.8705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [MoW3Se8]
_chemical_formula_sum '[Mo1 W3 Se8]'
_cell_volume [361.7889]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0939 1.0
W W1 1 0.0000 0.0000 0.4697 1.0
W W2 1 0.3333 0.6667 0.2818 1.0
W W3 1 0.3333 0.6667 0.6575 1.0
Se Se4 1 0.0000 0.0000 0.2373 1.0
Se Se5 1 0.0000 0.0000 0.3263 1.0
Se Se6 1 0.0000 0.0000 0.6131 1.0
Se Se7 1 0.0000 0.0000 0.7020 1.0
Se Se8 1 0.3333 0.6667 0.0497 1.0
Se Se9 1 0.3333 0.6667 0.1382 1.0
Se Se10 1 0.3333 0.6667 0.4252 1.0
Se Se11 1 0.3333 0.6667 0.5141 1.0
] |
MP-20 | mp-7650 | RbScO2 | data_[Rb2Sc2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2850]
_cell_length_b [3.2850]
_cell_length_c [12.8809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [RbScO2]
_chemical_formula_sum '[Rb2 Sc2 O4]'
_cell_volume [120.3776]
_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 0.3333 0.6667 0.7500 1.0
Sc Sc1 2 0.0000 0.0000 0.0000 1.0
O O2 4 0.3333 0.6667 0.4160 1.0
] |
MP-20 | mp-1112120 | Cs2RbScCl6 | data_[Cs8Rb4Sc4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.2908]
_cell_length_b [11.2908]
_cell_length_c [11.2908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbScCl6]
_chemical_formula_sum '[Cs8 Rb4 Sc4 Cl24]'
_cell_volume [1439.3787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Rb Rb1 4 0.0000 0.0000 0.5000 1.0
Sc Sc2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2218 1.0
] |
MP-20 | mp-1188827 | MgCu2SiSe4 | data_[Mg2Cu4Si2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.0115]
_cell_length_b [6.8521]
_cell_length_c [6.5624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [MgCu2SiSe4]
_chemical_formula_sum '[Mg2 Cu4 Si2 Se8]'
_cell_volume [360.2457]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.3464 0.4946 1.0
Cu Cu1 4 0.2469 0.1785 0.0068 1.0
Si Si2 2 0.0000 0.6765 0.9980 1.0
Se Se3 4 0.2320 0.8421 0.8750 1.0
Se Se4 2 0.0000 0.3538 0.8921 1.0
Se Se5 2 0.0000 0.6959 0.3515 1.0
] |
MP-20 | mp-11660 | Hf3N4 | data_[Hf12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [6.7151]
_cell_length_b [6.7151]
_cell_length_c [6.7151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Hf3N4]
_chemical_formula_sum '[Hf12 N16]'
_cell_volume [302.8014]
_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 12 0.0000 0.2500 0.8750 1.0
N N1 16 0.0668 0.4332 0.5668 1.0
] |
MP-20 | mp-1189057 | LuGePd2 | data_[Lu4Ge4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ge 2.0100 1.2500 0.7700
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2056]
_cell_length_b [7.1979]
_cell_length_c [5.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LuGePd2]
_chemical_formula_sum '[Lu4 Ge4 Pd8]'
_cell_volume [289.4776]
_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
[
Lu Lu0 4 0.0232 0.2500 0.6442 1.0
Ge Ge1 4 0.1198 0.7500 0.8617 1.0
Pd Pd2 8 0.1855 0.0511 0.0875 1.0
] |
MP-20 | mp-758265 | LiCu2F6 | data_[Li2Cu4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6719]
_cell_length_b [4.6719]
_cell_length_c [9.0666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [LiCu2F6]
_chemical_formula_sum '[Li2 Cu4 F12]'
_cell_volume [197.8971]
_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
Cu Cu1 4 0.0000 0.0000 0.1687 1.0
F F2 8 0.1976 0.1976 0.3285 1.0
F F3 4 0.1897 0.1897 0.0000 1.0
] |
MP-20 | mp-30750 | CeAl4Ni | data_[Ce4Al16Ni4]
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
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1201]
_cell_length_b [15.5961]
_cell_length_c [6.5947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeAl4Ni]
_chemical_formula_sum '[Ce4 Al16 Ni4]'
_cell_volume [423.7577]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.1145 0.2500 1.0
Al Al1 8 0.0000 0.3108 0.0525 1.0
Al Al2 4 0.0000 0.0774 0.7500 1.0
Al Al3 4 0.0000 0.5000 0.0000 1.0
Ni Ni4 4 0.0000 0.2260 0.7500 1.0
] |
MP-20 | mp-1069533 | Hf2SN2 | data_[Hf4S2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.5110]
_cell_length_b [4.1537]
_cell_length_c [11.4655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Hf2SN2]
_chemical_formula_sum '[Hf4 S2 N4]'
_cell_volume [167.2083]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.0000 0.5000 0.3257 1.0
S S1 2 0.0000 0.0000 0.0000 1.0
N N2 4 0.0000 0.0000 0.2794 1.0
] |
MP-20 | mp-1224091 | InCuTe2 | data_[In1Cu1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4605]
_cell_length_b [4.4605]
_cell_length_c [6.2929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [InCuTe2]
_chemical_formula_sum '[In1 Cu1 Te2]'
_cell_volume [125.2011]
_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
[
In In0 1 0.5000 0.5000 0.5000 1.0
Cu Cu1 1 0.0000 0.0000 0.0000 1.0
Te Te2 2 0.0000 0.5000 0.2162 1.0
] |
MP-20 | mp-1014219 | HfZn | data_[Hf1Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3036]
_cell_length_b [3.3036]
_cell_length_c [3.3036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HfZn]
_chemical_formula_sum '[Hf1 Zn1]'
_cell_volume [36.0534]
_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
[
Hf Hf0 1 0.5000 0.5000 0.5000 1.0
Zn Zn1 1 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1217066 | Ti2Be3Ga | data_[Ti6Be9Ga3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Be 1.5700 1.0500 0.5900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6574]
_cell_length_b [4.6574]
_cell_length_c [11.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti2Be3Ga]
_chemical_formula_sum '[Ti6 Be9 Ga3]'
_cell_volume [218.2681]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.0000 0.1248 1.0
Be Be1 9 0.0000 0.5000 0.0000 1.0
Ga Ga2 3 -0.0000 -0.0000 0.5000 1.0
] |
MP-20 | mp-491 | La3Se4 | data_[La12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.0962]
_cell_length_b [9.0962]
_cell_length_c [9.0962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [La3Se4]
_chemical_formula_sum '[La12 Se16]'
_cell_volume [752.6214]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 12 0.0000 0.2500 0.3750 1.0
Se Se1 16 0.0754 0.0754 0.0754 1.0
] |
MP-20 | mp-1222686 | LiCuRu2(RhO4)2 | data_[Li2Cu2Ru4Rh4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Ru 2.2000 1.3000 0.6610
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.6604]
_cell_length_b [6.2623]
_cell_length_c [8.9348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [LiCuRu2(RhO4)2]
_chemical_formula_sum '[Li2 Cu2 Ru4 Rh4 O16]'
_cell_volume [316.7124]
_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 0.6201 1.0
Cu Cu1 2 0.0000 0.5000 0.3680 1.0
Ru Ru2 4 0.2228 0.5000 0.7500 1.0
Rh Rh3 4 0.0000 0.2473 0.0011 1.0
O O4 4 0.0000 0.2165 0.2337 1.0
O O5 4 0.0000 0.2511 0.7691 1.0
O O6 4 0.2306 0.5000 0.9805 1.0
O O7 4 0.2392 0.0000 0.0216 1.0
] |
MP-20 | mp-864769 | LiYb2Tl | data_[Li4Yb8Tl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Yb 1.1000 1.7500 1.0840
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6930]
_cell_length_b [7.6930]
_cell_length_c [7.6930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiYb2Tl]
_chemical_formula_sum '[Li4 Yb8 Tl4]'
_cell_volume [455.2958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Yb Yb1 8 0.2500 0.2500 0.2500 1.0
Tl Tl2 4 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1213025 | ErSbRh | data_[Er4Sb4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.1732]
_cell_length_b [4.5073]
_cell_length_c [7.8948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErSbRh]
_chemical_formula_sum '[Er4 Sb4 Rh4]'
_cell_volume [255.2540]
_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 0.0125 0.2500 0.6938 1.0
Sb Sb1 4 0.1829 0.2500 0.0894 1.0
Rh Rh2 4 0.2045 0.7500 0.9116 1.0
] |
MP-20 | mp-20381 | HfGaPd | data_[Hf6Ga6Pd6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.2042]
_cell_length_b [7.2042]
_cell_length_c [6.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [HfGaPd]
_chemical_formula_sum '[Hf6 Ga6 Pd6]'
_cell_volume [312.2171]
_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
[
Hf Hf0 6 0.0206 0.4086 0.7500 1.0
Ga Ga1 6 0.0000 0.7316 0.0000 1.0
Pd Pd2 4 0.3333 0.6667 0.4694 1.0
Pd Pd3 2 0.0000 0.0000 0.2500 1.0
] |
MP-20 | mp-568182 | Ce(CoAs)2 | data_[Ce2Co4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0373]
_cell_length_b [4.0373]
_cell_length_c [10.1805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ce(CoAs)2]
_chemical_formula_sum '[Ce2 Co4 As4]'
_cell_volume [165.9436]
_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 0.0000 1.0
Co Co1 4 0.0000 0.5000 0.2500 1.0
As As2 4 0.0000 0.0000 0.3665 1.0
] |
MP-20 | mp-23950 | K(BH)3 | data_[K8B24H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8999]
_cell_length_b [8.8999]
_cell_length_c [8.8999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K(BH)3]
_chemical_formula_sum '[K8 B24 H24]'
_cell_volume [704.9338]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1.0
B B1 24 0.0000 0.0000 0.1374 1.0
H H2 24 0.0000 0.0000 0.2731 1.0
] |
MP-20 | mp-972176 | Zr5Al3C | data_[Zr10Al6C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.3385]
_cell_length_b [8.3385]
_cell_length_c [5.6245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Zr5Al3C]
_chemical_formula_sum '[Zr10 Al6 C2]'
_cell_volume [338.6833]
_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
[
Zr Zr0 6 0.0000 0.2239 0.2500 1.0
Zr Zr1 4 0.3333 0.6667 0.5000 1.0
Al Al2 6 0.0000 0.4002 0.7500 1.0
C C3 2 0.0000 0.0000 0.0000 1.0
] |
MP-20 | mp-1188586 | Pr2Ge5Ru3 | data_[Pr8Ge20Ru12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [10.0103]
_cell_length_b [12.5585]
_cell_length_c [5.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Pr2Ge5Ru3]
_chemical_formula_sum '[Pr8 Ge20 Ru12]'
_cell_volume [741.6110]
_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
[
Pr Pr0 8 0.2318 0.3638 0.5000 1.0
Ge Ge1 8 0.0000 0.2114 0.2500 1.0
Ge Ge2 8 0.1690 0.0920 0.5000 1.0
Ge Ge3 4 0.0000 0.5000 0.2500 1.0
Ru Ru4 8 0.0946 0.3548 0.0000 1.0
Ru Ru5 4 0.0000 0.0000 0.2500 1.0
] |
MP-20 | mp-1187338 | TbHo3 | data_[Tb1Ho3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9906]
_cell_length_b [4.9906]
_cell_length_c [4.9906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbHo3]
_chemical_formula_sum '[Tb1 Ho3]'
_cell_volume [124.2989]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1.0
Ho Ho1 3 0.0000 0.5000 0.5000 1.0
] |
MP-20 | mp-29976 | Na3BS3 | data_[Na12B4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9093]
_cell_length_b [6.6964]
_cell_length_c [8.4500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3BS3]
_chemical_formula_sum '[Na12 B4 S12]'
_cell_volume [594.8607]
_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 0.0968 0.2848 0.0044 1.0
Na Na1 4 0.2500 0.2500 0.5000 1.0
B B2 4 0.0000 0.0781 0.2500 1.0
S S3 8 0.1351 0.0577 0.7532 1.0
S S4 4 0.0000 0.3561 0.2500 1.0
] |
MP-20 | mp-1651584 | LiFePH2O5 | data_[Li2Fe2P2H4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.7596]
_cell_length_b [4.8072]
_cell_length_c [8.4010]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiFePH2O5]
_chemical_formula_sum '[Li2 Fe2 P2 H4 O10]'
_cell_volume [226.4378]
_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 0.1308 0.4157 0.5772 1.0
Fe Fe1 2 0.2548 0.4916 0.0265 1.0
P P2 2 0.1879 0.9117 0.7824 1.0
H H3 2 0.1583 0.8670 0.2288 1.0
H H4 2 0.4071 0.9628 0.2062 1.0
O O5 2 0.0169 0.7833 0.8853 1.0
O O6 2 0.1162 0.8126 0.6043 1.0
O O7 2 0.1852 0.2333 0.7930 1.0
O O8 2 0.3197 0.7999 0.2295 1.0
O O9 2 0.4367 0.7856 0.8681 1.0
] |
MP-20 | mp-1113712 | Rb2AgPdF6 | data_[Rb8Ag4Pd4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.8437]
_cell_length_b [8.8437]
_cell_length_c [8.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2AgPdF6]
_chemical_formula_sum '[Rb8 Ag4 Pd4 F24]'
_cell_volume [691.6669]
_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 0.2500 0.2500 0.2500 1.0
Ag Ag1 4 0.0000 0.0000 0.5000 1.0
Pd Pd2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2370 1.0
] |
Subsets and Splits