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2.95k
MPTS-52
mp-2536
Ni2B
data_[Ni8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [4.9673] _cell_length_b [4.9673] _cell_length_c [4.2561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Ni2B] _chemical_formula_sum '[Ni8 B4]' _cell_volume [105.0158] _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 [ Ni Ni0 8 0.1702 0.6702 0.5000 1.0 B B1 4 0.0000 0.0000 0.2500 1.0 ]
MPTS-52
mp-11290
CaSn3
data_[Ca1Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7788] _cell_length_b [4.7788] _cell_length_c [4.7788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaSn3] _chemical_formula_sum '[Ca1 Sn3]' _cell_volume [109.1310] _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 [ Ca Ca0 1 0.0000 0.0000 0.0000 1.0 Sn Sn1 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-1307
LiGa
data_[Li8Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.2584] _cell_length_b [6.2584] _cell_length_c [6.2584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LiGa] _chemical_formula_sum '[Li8 Ga8]' _cell_volume [245.1306] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0000 0.0000 0.5000 1.0 Ga Ga1 8 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-20311
FeSe
data_[Fe2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6889] _cell_length_b [3.6889] _cell_length_c [5.8542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [FeSe] _chemical_formula_sum '[Fe2 Se2]' _cell_volume [79.6640] _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 [ Fe Fe0 2 0.0000 0.0000 0.0000 1.0 Se Se1 2 0.0000 0.5000 0.7648 1.0 ]
MPTS-52
mp-1934
LiZn
data_[Li8Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.1746] _cell_length_b [6.1746] _cell_length_c [6.1746] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LiZn] _chemical_formula_sum '[Li8 Zn8]' _cell_volume [235.4083] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.0000 0.0000 0.5000 1.0 Zn Zn1 8 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-23350
Rb2PtCl6
data_[Rb8Pt4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1931] _cell_length_b [10.1931] _cell_length_c [10.1931] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2PtCl6] _chemical_formula_sum '[Rb8 Pt4 Cl24]' _cell_volume [1059.0714] _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 Pt Pt1 4 0.0000 0.0000 0.0000 1.0 Cl Cl2 24 0.0000 0.0000 0.2308 1.0 ]
MPTS-52
mp-8177
HgF2
data_[Hg4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.6528] _cell_length_b [5.6528] _cell_length_c [5.6528] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HgF2] _chemical_formula_sum '[Hg4 F8]' _cell_volume [180.6312] _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 0.0000 1.0 F F1 8 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-22982
CuBiS2
data_[Cu4Bi4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.2918] _cell_length_b [3.9493] _cell_length_c [14.3944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CuBiS2] _chemical_formula_sum '[Cu4 Bi4 S8]' _cell_volume [357.6740] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.2440 0.2500 0.8289 1.0 Bi Bi1 4 0.2355 0.2500 0.0612 1.0 S S2 4 0.1209 0.7500 0.1795 1.0 S S3 4 0.1409 0.2500 0.4019 1.0 ]
MPTS-52
mp-1196003
Zn3As2
data_[Zn48As32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [11.9625] _cell_length_b [11.9625] _cell_length_c [11.9625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Zn3As2] _chemical_formula_sum '[Zn48 As32]' _cell_volume [1711.8523] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 48 0.1095 0.6418 0.3797 1.0 As As1 24 0.0000 0.2500 0.2603 1.0 As As2 8 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-22975
Rb2TeCl6
data_[Rb8Te4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.5178] _cell_length_b [10.5178] _cell_length_c [10.5178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb2TeCl6] _chemical_formula_sum '[Rb8 Te4 Cl24]' _cell_volume [1163.5276] _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 Te Te1 4 0.0000 0.0000 0.0000 1.0 Cl Cl2 24 0.0000 0.0000 0.2439 1.0 ]
MPTS-52
mp-1222
CrSi2
data_[Cr3Si6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_222] _cell_length_a [4.4105] _cell_length_b [4.4105] _cell_length_c [6.3708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [180] _chemical_formula_structural [CrSi2] _chemical_formula_sum '[Cr3 Si6]' _cell_volume [107.3237] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 3 0.0000 0.5000 0.1667 1.0 Si Si1 6 0.1662 0.3323 0.5000 1.0 ]
MPTS-52
mp-23406
Cs2PtCl6
data_[Cs8Pt4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.6214] _cell_length_b [10.6214] _cell_length_c [10.6214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2PtCl6] _chemical_formula_sum '[Cs8 Pt4 Cl24]' _cell_volume [1198.2502] _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 Pt Pt1 4 0.0000 0.0000 0.0000 1.0 Cl Cl2 24 0.0000 0.0000 0.2217 1.0 ]
MPTS-52
mp-21327
Rb3Ir(NO2)6
data_[Rb12Ir4N24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2938] _cell_length_b [11.2938] _cell_length_c [11.2938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Rb3Ir(NO2)6] _chemical_formula_sum '[Rb12 Ir4 N24 O48]' _cell_volume [1440.5347] _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 Rb Rb1 4 0.0000 0.0000 0.5000 1.0 Ir Ir2 4 0.0000 0.0000 0.0000 1.0 N N3 24 0.0000 0.0000 0.1768 1.0 O O4 48 0.0000 0.2096 0.2096 1.0 ]
MPTS-52
mp-6511
KCSN
data_[K4C4S4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [6.8499] _cell_length_b [6.7033] _cell_length_c [7.7665] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [KCSN] _chemical_formula_sum '[K4 C4 S4 N4]' _cell_volume [356.6189] _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 0.1988 0.2500 0.0000 1.0 C C1 4 0.2317 0.7128 0.7500 1.0 S S2 4 0.3952 0.6103 0.2500 1.0 N N3 4 0.1117 0.5838 0.7500 1.0 ]
MPTS-52
mp-1058586
SrN
data_[Sr4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.3887] _cell_length_b [5.3887] _cell_length_c [5.3887] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SrN] _chemical_formula_sum '[Sr4 N4]' _cell_volume [156.4761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.0000 1.0 N N1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-8426
K2Se
data_[K8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7573] _cell_length_b [7.7573] _cell_length_c [7.7573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2Se] _chemical_formula_sum '[K8 Se4]' _cell_volume [466.7948] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1.0 Se Se1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1058171
NaS
data_[Na4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7400] _cell_length_b [5.7400] _cell_length_c [5.7400] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaS] _chemical_formula_sum '[Na4 S4]' _cell_volume [189.1172] _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 0.0000 1.0 S S1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-1058119
KS
data_[K4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5110] _cell_length_b [6.5110] _cell_length_c [6.5110] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KS] _chemical_formula_sum '[K4 S4]' _cell_volume [276.0234] _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 0.0000 0.0000 1.0 S S1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-1057486
CsS
data_[Cs1S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2305] _cell_length_b [4.2305] _cell_length_c [4.2305] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsS] _chemical_formula_sum '[Cs1 S1]' _cell_volume [75.7129] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 S S1 1 0.5000 0.5000 0.5000 1.0 ]
MPTS-52
mp-1057437
RbS
data_[Rb4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8058] _cell_length_b [6.8058] _cell_length_c [6.8058] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [RbS] _chemical_formula_sum '[Rb4 S4]' _cell_volume [315.2384] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.0000 0.0000 1.0 S S1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-23791
B(HO)3
data_[B4H12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8811] _cell_length_b [6.9660] _cell_length_c [6.9720] _cell_angle_alpha [60.0622] _cell_angle_beta [77.0063] _cell_angle_gamma [79.5118] _symmetry_Int_Tables_number [2] _chemical_formula_structural [B(HO)3] _chemical_formula_sum '[B4 H12 O12]' _cell_volume [281.2176] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.2432 0.4474 0.2424 1.0 B B1 2 0.2564 0.7793 0.5738 1.0 H H2 2 0.2423 0.7551 0.9762 1.0 H H3 2 0.2463 0.4058 0.5500 1.0 H H4 2 0.2485 0.4720 0.8421 1.0 H H5 2 0.2512 0.8202 0.2673 1.0 H H6 2 0.2552 0.1793 0.1992 1.0 H H7 2 0.2553 0.0459 0.6159 1.0 O O8 2 0.2359 0.6756 0.1433 1.0 O O9 2 0.2465 0.3199 0.4694 1.0 O O10 2 0.2486 0.3461 0.1145 1.0 O O11 2 0.2503 0.5520 0.6756 1.0 O O12 2 0.2581 0.8793 0.7010 1.0 O O13 2 0.2595 0.9055 0.3460 1.0 ]
MPTS-52
mp-23657
Na6S2ClO8F
data_[Na24S8Cl4O32F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.1966] _cell_length_b [10.1966] _cell_length_c [10.1966] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na6S2ClO8F] _chemical_formula_sum '[Na24 S8 Cl4 O32 F4]' _cell_volume [1060.1428] _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 24 0.0000 0.0000 0.2230 1.0 S S1 8 0.2500 0.2500 0.2500 1.0 Cl Cl2 4 0.0000 0.0000 0.5000 1.0 O O3 32 0.1654 0.1654 0.1654 1.0 F F4 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-22270
CoP
data_[Co4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.0722] _cell_length_b [3.2691] _cell_length_c [5.5551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CoP] _chemical_formula_sum '[Co4 P4]' _cell_volume [92.1115] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0012 0.2500 0.1964 1.0 P P1 4 0.1910 0.2500 0.5818 1.0 ]
MPTS-52
mp-1747
K2Te
data_[K8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2321] _cell_length_b [8.2321] _cell_length_c [8.2321] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2Te] _chemical_formula_sum '[K8 Te4]' _cell_volume [557.8710] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1.0 Te Te1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-2182
SnAs
data_[Sn4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8093] _cell_length_b [5.8093] _cell_length_c [5.8093] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SnAs] _chemical_formula_sum '[Sn4 As4]' _cell_volume [196.0563] _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 [ Sn Sn0 4 0.0000 0.0000 0.5000 1.0 As As1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-22648
FeCu2SnS4
data_[Fe2Cu4Sn2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [5.4683] _cell_length_b [5.4683] _cell_length_c [10.7171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [FeCu2SnS4] _chemical_formula_sum '[Fe2 Cu4 Sn2 S8]' _cell_volume [320.4627] _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 [ Fe Fe0 2 0.0000 0.0000 0.0000 1.0 Cu Cu1 4 0.0000 0.5000 0.2500 1.0 Sn Sn2 2 0.0000 0.0000 0.5000 1.0 S S3 8 0.2329 0.2329 0.8677 1.0 ]
MPTS-52
mp-1798
CeMg3
data_[Ce4Mg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3861] _cell_length_b [7.3861] _cell_length_c [7.3861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeMg3] _chemical_formula_sum '[Ce4 Mg12]' _cell_volume [402.9458] _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 0.0000 0.0000 1.0 Mg Mg1 8 0.2500 0.2500 0.2500 1.0 Mg Mg2 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-22939
BiClO
data_[Bi2Cl2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9139] _cell_length_b [3.9139] _cell_length_c [7.8278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BiClO] _chemical_formula_sum '[Bi2 Cl2 O2]' _cell_volume [119.9092] _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 0.0000 0.5000 0.8370 1.0 Cl Cl1 2 0.0000 0.5000 0.3385 1.0 O O2 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-22987
BiIO
data_[Bi2I2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0283] _cell_length_b [4.0283] _cell_length_c [9.7593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BiIO] _chemical_formula_sum '[Bi2 I2 O2]' _cell_volume [158.3662] _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 0.0000 0.5000 0.8732 1.0 I I1 2 0.0000 0.5000 0.3188 1.0 O O2 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-23026
CsAuCl3
data_[Cs1Au1Cl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2068] _cell_length_b [5.2068] _cell_length_c [5.2068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsAuCl3] _chemical_formula_sum '[Cs1 Au1 Cl3]' _cell_volume [141.1630] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 Cl Cl2 3 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-23072
BiBrO
data_[Bi2Br2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9529] _cell_length_b [3.9529] _cell_length_c [8.8837] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BiBrO] _chemical_formula_sum '[Bi2 Br2 O2]' _cell_volume [138.8130] _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 0.0000 0.5000 0.8576 1.0 Br Br1 2 0.0000 0.5000 0.3226 1.0 O O2 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-23097
K2Os(Cl2O)2
data_[K4Os2Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.2263] _cell_length_b [7.2263] _cell_length_c [8.7883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [K2Os(Cl2O)2] _chemical_formula_sum '[K4 Os2 Cl8 O4]' _cell_volume [458.9171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2500 1.0 Os Os1 2 0.0000 0.0000 0.0000 1.0 Cl Cl2 8 0.2365 0.7635 0.0000 1.0 O O3 4 0.0000 0.0000 0.1998 1.0 ]
MPTS-52
mp-23240
CoCl2
data_[Co3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5248] _cell_length_b [3.5248] _cell_length_c [18.2447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CoCl2] _chemical_formula_sum '[Co3 Cl6]' _cell_volume [196.3102] _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 [ Co Co0 3 0.0000 0.0000 0.0000 1.0 Cl Cl1 6 0.0000 0.0000 0.2602 1.0 ]
MPTS-52
mp-2286
Li2Se
data_[Li8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0198] _cell_length_b [6.0198] _cell_length_c [6.0198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2Se] _chemical_formula_sum '[Li8 Se4]' _cell_volume [218.1422] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1.0 Se Se1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1591
Al4C3
data_[Al12C9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3540] _cell_length_b [3.3540] _cell_length_c [25.1167] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Al4C3] _chemical_formula_sum '[Al12 C9]' _cell_volume [244.6922] _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 [ Al Al0 6 0.0000 0.0000 0.1299 1.0 Al Al1 6 0.0000 0.0000 0.2935 1.0 C C2 6 0.0000 0.0000 0.2167 1.0 C C3 3 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-2306
LaMg3
data_[La4Mg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5069] _cell_length_b [7.5069] _cell_length_c [7.5069] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaMg3] _chemical_formula_sum '[La4 Mg12]' _cell_volume [423.0381] _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 Mg Mg1 8 0.2500 0.2500 0.2500 1.0 Mg Mg2 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-7576
CrSi
data_[Cr4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [4.5995] _cell_length_b [4.5995] _cell_length_c [4.5995] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [CrSi] _chemical_formula_sum '[Cr4 Si4]' _cell_volume [97.3059] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.1379 0.1379 0.1379 1.0 Si Si1 4 0.1528 0.3472 0.6528 1.0 ]
MPTS-52
mp-1078615
Mg(ClO3)2
data_[Mg2Cl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9197] _cell_length_b [8.8103] _cell_length_c [5.8782] _cell_angle_alpha [90.0000] _cell_angle_beta [99.1428] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg(ClO3)2] _chemical_formula_sum '[Mg2 Cl4 O12]' _cell_volume [507.1964] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1.0 Cl Cl1 4 0.1625 0.0000 0.3015 1.0 O O2 8 0.1070 0.3749 0.2144 1.0 O O3 4 0.1554 0.5000 0.1498 1.0 ]
MPTS-52
mp-1078546
Si(NF3)2
data_[Si1N2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0673] _cell_length_b [5.0673] _cell_length_c [4.9747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Si(NF3)2] _chemical_formula_sum '[Si1 N2 F6]' _cell_volume [110.6249] _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 [ Si Si0 1 0.0000 0.0000 0.0000 1.0 N N1 2 0.3333 0.6667 0.7423 1.0 F F2 6 0.1581 0.3163 0.2033 1.0 ]
MPTS-52
mp-2530
Li2Te
data_[Li8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5145] _cell_length_b [6.5145] _cell_length_c [6.5145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Li2Te] _chemical_formula_sum '[Li8 Te4]' _cell_volume [276.4660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1.0 Te Te1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-20939
PrPb3
data_[Pr1Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.9616] _cell_length_b [4.9616] _cell_length_c [4.9616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PrPb3] _chemical_formula_sum '[Pr1 Pb3]' _cell_volume [122.1387] _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 0.0000 0.0000 0.0000 1.0 Pb Pb1 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-1189905
CuN2(Cl2O)2
data_[Cu2N4Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [6.4458] _cell_length_b [6.4458] _cell_length_c [8.3673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [CuN2(Cl2O)2] _chemical_formula_sum '[Cu2 N4 Cl8 O4]' _cell_volume [347.6461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1.0 N N1 4 0.0000 0.5000 0.2500 1.0 Cl Cl2 8 0.2320 0.2320 0.2462 1.0 O O3 4 0.0000 0.0000 0.2179 1.0 ]
MPTS-52
mp-1266
Na2Se
data_[Na8Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8535] _cell_length_b [6.8535] _cell_length_c [6.8535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2Se] _chemical_formula_sum '[Na8 Se4]' _cell_volume [321.9109] _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 0.2500 0.2500 0.2500 1.0 Se Se1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-27910
Bi2Te2S
data_[Bi6Te6S3] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2924] _cell_length_b [4.2924] _cell_length_c [31.9398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Bi2Te2S] _chemical_formula_sum '[Bi6 Te6 S3]' _cell_volume [509.6479] _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 [ Bi Bi0 6 0.0000 0.0000 0.3879 1.0 Te Te1 6 0.0000 0.0000 0.2227 1.0 S S2 3 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-8058
YAsO4
data_[Y4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.1700] _cell_length_b [7.1700] _cell_length_c [6.3723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [YAsO4] _chemical_formula_sum '[Y4 As4 O16]' _cell_volume [327.5955] _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 [ Y Y0 4 0.0000 0.0000 0.5000 1.0 As As1 4 0.0000 0.0000 0.0000 1.0 O O2 16 0.0000 0.1810 0.8230 1.0 ]
MPTS-52
mp-1078861
Mg(BrO3)2
data_[Mg2Br4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.3685] _cell_length_b [5.6071] _cell_length_c [6.3629] _cell_angle_alpha [90.0000] _cell_angle_beta [91.8347] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mg(BrO3)2] _chemical_formula_sum '[Mg2 Br4 O12]' _cell_volume [298.4111] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1.0 Br Br1 4 0.1518 0.5000 0.2683 1.0 O O2 8 0.0299 0.2620 0.2452 1.0 O O3 4 0.2413 0.0000 0.9495 1.0 ]
MPTS-52
mp-1077089
CdClO
data_[Cd2Cl2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [3.8118] _cell_length_b [3.8118] _cell_length_c [9.5626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [CdClO] _chemical_formula_sum '[Cd2 Cl2 O2]' _cell_volume [120.3259] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 2 0.3333 0.6667 0.4809 1.0 Cl Cl1 2 0.3333 0.6667 0.1613 1.0 O O2 2 0.0000 0.0000 0.4208 1.0 ]
MPTS-52
mp-1200396
Mg3(SiO3)4
data_[Mg12Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.3876] _cell_length_b [9.2665] _cell_length_c [19.3262] _cell_angle_alpha [90.0000] _cell_angle_beta [95.9368] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Mg3(SiO3)4] _chemical_formula_sum '[Mg12 Si16 O48]' _cell_volume [959.6599] _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 8 0.2344 0.0885 0.9999 1.0 Mg Mg1 4 0.2500 0.2500 0.5000 1.0 Si Si2 8 0.1357 0.2500 0.1450 1.0 Si Si3 8 0.1358 0.0834 0.6450 1.0 O O4 8 0.0907 0.4246 0.5441 1.0 O O5 8 0.1025 0.0848 0.5591 1.0 O O6 8 0.1035 0.2476 0.0591 1.0 O O7 8 0.1057 0.3317 0.3273 1.0 O O8 8 0.1061 0.1647 0.8274 1.0 O O9 8 0.1500 0.0832 0.1736 1.0 ]
MPTS-52
mp-7849
AlAsO4
data_[Al2As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.1702] _cell_length_b [5.1702] _cell_length_c [7.6275] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [AlAsO4] _chemical_formula_sum '[Al2 As2 O8]' _cell_volume [203.8873] _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 [ Al Al0 2 0.0000 0.0000 0.0000 1.0 As As1 2 0.0000 0.5000 0.2500 1.0 O O2 8 0.1270 0.2572 0.1254 1.0 ]
MPTS-52
mp-7848
AlPO4
data_[Al2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.0832] _cell_length_b [5.0832] _cell_length_c [7.4522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [AlPO4] _chemical_formula_sum '[Al2 P2 O8]' _cell_volume [192.5610] _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 [ Al Al0 2 0.0000 0.0000 0.0000 1.0 P P1 2 0.0000 0.5000 0.2500 1.0 O O2 8 0.0924 0.7309 0.1325 1.0 ]
MPTS-52
mp-1431
MnSi
data_[Mn4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [4.5197] _cell_length_b [4.5197] _cell_length_c [4.5197] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [MnSi] _chemical_formula_sum '[Mn4 Si4]' _cell_volume [92.3295] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1366 0.1366 0.1366 1.0 Si Si1 4 0.1549 0.3451 0.6549 1.0 ]
MPTS-52
mp-27638
NiI2
data_[Ni3I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9500] _cell_length_b [3.9500] _cell_length_c [20.6295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NiI2] _chemical_formula_sum '[Ni3 I6]' _cell_volume [278.7453] _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 [ Ni Ni0 3 0.0000 0.0000 0.0000 1.0 I I1 6 0.0000 0.0000 0.2604 1.0 ]
MPTS-52
mp-27637
NiBr2
data_[Ni3Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6752] _cell_length_b [3.6752] _cell_length_c [18.7136] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [NiBr2] _chemical_formula_sum '[Ni3 Br6]' _cell_volume [218.9007] _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 [ Ni Ni0 3 0.0000 0.0000 0.0000 1.0 Br Br1 6 0.0000 0.0000 0.2584 1.0 ]
MPTS-52
mp-2352
Na2O
data_[Na8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5951] _cell_length_b [5.5951] _cell_length_c [5.5951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2O] _chemical_formula_sum '[Na8 O4]' _cell_volume [175.1543] _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 0.2500 0.2500 0.2500 1.0 O O1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-5663
BaCeO3
data_[Ba1Ce1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4742] _cell_length_b [4.4742] _cell_length_c [4.4742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaCeO3] _chemical_formula_sum '[Ba1 Ce1 O3]' _cell_volume [89.5662] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.5000 0.5000 0.5000 1.0 Ce Ce1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-8037
BaThO3
data_[Ba1Th1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Th 1.3000 1.8000 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6001] _cell_length_b [4.6001] _cell_length_c [4.6001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaThO3] _chemical_formula_sum '[Ba1 Th1 O3]' _cell_volume [97.3433] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Th Th1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-726892
Al(SiO3)2
data_[Al8Si16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.2794] _cell_length_b [9.1454] _cell_length_c [19.3592] _cell_angle_alpha [90.0000] _cell_angle_beta [94.3660] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Al(SiO3)2] _chemical_formula_sum '[Al8 Si16 O48]' _cell_volume [931.9902] _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 [ Al Al0 8 0.2333 0.4113 0.5000 1.0 Si Si1 8 0.1261 0.4300 0.1412 1.0 Si Si2 8 0.1434 0.2426 0.6410 1.0 O O3 8 0.0612 0.0482 0.0450 1.0 O O4 8 0.0679 0.4478 0.0564 1.0 O O5 8 0.1145 0.3516 0.3264 1.0 O O6 8 0.1182 0.8354 0.3400 1.0 O O7 8 0.1598 0.4063 0.6739 1.0 O O8 8 0.1626 0.2503 0.5563 1.0 ]
MPTS-52
mp-1057758
BaN
data_[Ba4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7250] _cell_length_b [5.7250] _cell_length_c [5.7250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [BaN] _chemical_formula_sum '[Ba4 N4]' _cell_volume [187.6393] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.0000 1.0 N N1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-725918
SNO4
data_[S4N4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4676] _cell_length_b [8.4801] _cell_length_c [9.8368] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7054] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SNO4] _chemical_formula_sum '[S4 N4 O16]' _cell_volume [443.5252] _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 [ S S0 4 0.4369 0.1630 0.6577 1.0 N N1 4 0.1060 0.6291 0.3576 1.0 O O2 4 0.2665 0.0948 0.6912 1.0 O O3 4 0.2973 0.6640 0.7094 1.0 O O4 4 0.3464 0.2123 0.0369 1.0 O O5 4 0.4299 0.5158 0.0275 1.0 ]
MPTS-52
mp-13641
TiCdO3
data_[Ti6Cd6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.3065] _cell_length_b [5.3065] _cell_length_c [15.1043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [TiCdO3] _chemical_formula_sum '[Ti6 Cd6 O18]' _cell_volume [368.3408] _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 [ Ti Ti0 6 0.0000 0.0000 0.1492 1.0 Cd Cd1 6 0.0000 0.0000 0.3633 1.0 O O2 18 0.0107 0.3897 0.4264 1.0 ]
MPTS-52
mp-540828
FeClO
data_[Fe2Cl2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.3316] _cell_length_b [3.8611] _cell_length_c [8.3646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [FeClO] _chemical_formula_sum '[Fe2 Cl2 O2]' _cell_volume [107.5972] _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 [ Fe Fe0 2 0.0000 0.5000 0.1077 1.0 Cl Cl1 2 0.0000 0.0000 0.6860 1.0 O O2 2 0.0000 0.0000 0.0461 1.0 ]
MPTS-52
mp-3916
K2(SO2)3
data_[K8S12O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9543] _cell_length_b [5.8156] _cell_length_c [14.3067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K2(SO2)3] _chemical_formula_sum '[K8 S12 O24]' _cell_volume [828.2104] _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 0.1349 0.7500 0.9108 1.0 K K1 4 0.1826 0.7500 0.2353 1.0 S S2 4 0.0292 0.7500 0.6847 1.0 S S3 4 0.0863 0.7500 0.5413 1.0 S S4 4 0.2024 0.2500 0.0325 1.0 O O5 8 0.0803 0.5394 0.7289 1.0 O O6 8 0.1487 0.0395 0.0755 1.0 O O7 4 0.1173 0.2500 0.3283 1.0 O O8 4 0.1916 0.2500 0.9297 1.0 ]
MPTS-52
mp-20027
FeP2
data_[Fe2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.9614] _cell_length_b [5.6454] _cell_length_c [2.7238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [FeP2] _chemical_formula_sum '[Fe2 P4]' _cell_volume [76.2910] _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 [ Fe Fe0 2 0.0000 0.0000 0.0000 1.0 P P1 4 0.1707 0.3678 0.0000 1.0 ]
MPTS-52
mp-18732
TiNiO3
data_[Ti6Ni6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.0742] _cell_length_b [5.0742] _cell_length_c [13.9570] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [TiNiO3] _chemical_formula_sum '[Ti6 Ni6 O18]' _cell_volume [311.2121] _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 [ Ti Ti0 6 0.0000 0.0000 0.1429 1.0 Ni Ni1 6 0.0000 0.0000 0.3500 1.0 O O2 18 0.0165 0.7008 0.7533 1.0 ]
MPTS-52
mp-14266
Cu15Si4
data_[Cu60Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.7046] _cell_length_b [9.7046] _cell_length_c [9.7046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Cu15Si4] _chemical_formula_sum '[Cu60 Si16]' _cell_volume [913.9709] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 48 0.0390 0.3875 0.1625 1.0 Si Si1 16 0.0442 0.4558 0.5442 1.0 Cu Cu2 12 0.0000 0.2500 0.3750 1.0 ]
MPTS-52
mp-1180532
LiClO7
data_[Li2Cl2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [7.5295] _cell_length_b [7.5295] _cell_length_c [5.5237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [LiClO7] _chemical_formula_sum '[Li2 Cl2 O14]' _cell_volume [271.2012] _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 0.2479 1.0 Cl Cl1 2 0.3333 0.6667 0.0033 1.0 O O2 6 0.1061 0.8939 0.4976 1.0 O O3 6 0.1226 0.5613 0.9145 1.0 O O4 2 0.3333 0.6667 0.2667 1.0 ]
MPTS-52
mp-2647
Al2Au
data_[Al8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0634] _cell_length_b [6.0634] _cell_length_c [6.0634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Al2Au] _chemical_formula_sum '[Al8 Au4]' _cell_volume [222.9150] _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 8 0.2500 0.2500 0.2500 1.0 Au Au1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-696678
PH2NO2
data_[P4H8N4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [7.6415] _cell_length_b [11.5311] _cell_length_c [3.8215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [PH2NO2] _chemical_formula_sum '[P4 H8 N4 O8]' _cell_volume [336.7280] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 4 0.0000 0.2500 0.4523 1.0 H H1 8 0.1456 0.2500 0.2152 1.0 N N2 4 0.2500 0.0000 0.0000 1.0 O O3 8 0.0000 0.1333 0.6383 1.0 ]
MPTS-52
mp-1178936
TeO6
data_[Te4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5061] _cell_length_b [7.5061] _cell_length_c [7.5061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TeO6] _chemical_formula_sum '[Te4 O24]' _cell_volume [422.9028] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 4 0.0000 0.0000 0.0000 1.0 O O1 24 0.0000 0.0000 0.2619 1.0 ]
MPTS-52
mp-376
PrSn3
data_[Pr1Sn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7963] _cell_length_b [4.7963] _cell_length_c [4.7963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [PrSn3] _chemical_formula_sum '[Pr1 Sn3]' _cell_volume [110.3369] _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 0.0000 0.0000 0.0000 1.0 Sn Sn1 3 0.0000 0.5000 0.5000 1.0 ]
MPTS-52
mp-726332
SN
data_[S2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6423] _cell_length_b [3.6423] _cell_length_c [3.6339] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [SN] _chemical_formula_sum '[S2 N2]' _cell_volume [48.2095] _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 0.5000 0.8215 1.0 N N1 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-696384
K2CuH4(Cl2O)2
data_[K4Cu2H8Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [P4_2/mnm] _cell_length_a [7.4738] _cell_length_b [7.4738] _cell_length_c [7.9113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [K2CuH4(Cl2O)2] _chemical_formula_sum '[K4 Cu2 H8 Cl8 O4]' _cell_volume [441.9091] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.5000 0.2500 1.0 Cu Cu1 2 0.0000 0.0000 0.0000 1.0 H H2 8 0.0762 0.0762 0.3219 1.0 Cl Cl3 4 0.2189 0.2189 0.0000 1.0 Cl Cl4 4 0.2199 0.2199 0.5000 1.0 O O5 4 0.0000 0.0000 0.2482 1.0 ]
MPTS-52
mp-427
FeAs
data_[Fe4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3973] _cell_length_b [3.3150] _cell_length_c [5.9979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [FeAs] _chemical_formula_sum '[Fe4 As4]' _cell_volume [107.3141] _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 0.0004 0.2500 0.2001 1.0 As As1 4 0.1992 0.2500 0.5760 1.0 ]
MPTS-52
mp-428
PrMg3
data_[Pr4Mg12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4464] _cell_length_b [7.4464] _cell_length_c [7.4464] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrMg3] _chemical_formula_sum '[Pr4 Mg12]' _cell_volume [412.8898] _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 4 0.0000 0.0000 0.0000 1.0 Mg Mg1 8 0.2500 0.2500 0.2500 1.0 Mg Mg2 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-2662
MnP
data_[Mn4P4] 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1910] _cell_length_b [3.1539] _cell_length_c [5.8495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MnP] _chemical_formula_sum '[Mn4 P4]' _cell_volume [95.7694] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0044 0.2500 0.1959 1.0 P P1 4 0.1867 0.2500 0.5693 1.0 ]
MPTS-52
mp-1191837
CsSO4
data_[Cs4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6690] _cell_length_b [8.5476] _cell_length_c [9.9283] _cell_angle_alpha [90.0000] _cell_angle_beta [123.3250] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsSO4] _chemical_formula_sum '[Cs4 S4 O16]' _cell_volume [472.8865] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0774 0.6196 0.3469 1.0 S S1 4 0.4371 0.1424 0.6403 1.0 O O2 4 0.2741 0.0859 0.6833 1.0 O O3 4 0.3100 0.6502 0.7280 1.0 O O4 4 0.3528 0.2217 0.0337 1.0 O O5 4 0.4152 0.5131 0.0281 1.0 ]
MPTS-52
mp-1237637
TlC
data_[Tl1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4142] _cell_length_b [3.4142] _cell_length_c [3.2346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TlC] _chemical_formula_sum '[Tl1 C1]' _cell_volume [37.7060] _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 [ Tl Tl0 1 0.0000 0.0000 0.1274 1.0 C C1 1 0.5000 0.5000 0.1626 1.0 ]
MPTS-52
mp-1104301
K3(PbCl4)2
data_[K3Pb2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pb 2.3300 1.8000 1.1225 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.6902] _cell_length_b [8.9989] _cell_length_c [9.0192] _cell_angle_alpha [61.5159] _cell_angle_beta [61.3617] _cell_angle_gamma [61.9867] _symmetry_Int_Tables_number [2] _chemical_formula_structural [K3(PbCl4)2] _chemical_formula_sum '[K3 Pb2 Cl8]' _cell_volume [516.8447] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1.0 K K1 1 0.0000 0.5000 0.5000 1.0 K K2 1 0.5000 0.5000 0.5000 1.0 Pb Pb3 1 0.0000 0.0000 0.5000 1.0 Pb Pb4 1 0.5000 0.0000 0.5000 1.0 Cl Cl5 2 0.2068 0.7834 0.2950 1.0 Cl Cl6 2 0.2358 0.2009 0.2968 1.0 Cl Cl7 2 0.2361 0.7918 0.7078 1.0 Cl Cl8 2 0.2704 0.2324 0.7087 1.0 ]
MPTS-52
mp-583
CoAs
data_[Co4As4] 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 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.3157] _cell_length_b [3.4690] _cell_length_c [5.8250] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CoAs] _chemical_formula_sum '[Co4 As4]' _cell_volume [107.4129] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 4 0.0009 0.2500 0.1976 1.0 As As1 4 0.2002 0.2500 0.5885 1.0 ]
MPTS-52
mp-2784
Na2Te
data_[Na8Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3306] _cell_length_b [7.3306] _cell_length_c [7.3306] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Na2Te] _chemical_formula_sum '[Na8 Te4]' _cell_volume [393.9315] _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 0.2500 0.2500 0.2500 1.0 Te Te1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-19417
TiFeO3
data_[Ti6Fe6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.1689] _cell_length_b [5.1689] _cell_length_c [14.1139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [TiFeO3] _chemical_formula_sum '[Ti6 Fe6 O18]' _cell_volume [326.5712] _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 [ Ti Ti0 6 0.0000 0.0000 0.1462 1.0 Fe Fe1 6 0.0000 0.0000 0.3553 1.0 O O2 18 0.0124 0.3721 0.4210 1.0 ]
MPTS-52
mp-1005
FeP
data_[Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1480] _cell_length_b [3.0526] _cell_length_c [5.7591] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [FeP] _chemical_formula_sum '[Fe4 P4]' _cell_volume [90.5034] _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 0.0011 0.2500 0.2016 1.0 P P1 4 0.1908 0.2500 0.5672 1.0 ]
MPTS-52
mp-971
K2O
data_[K8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4878] _cell_length_b [6.4878] _cell_length_c [6.4878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2O] _chemical_formula_sum '[K8 O4]' _cell_volume [273.0757] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1.0 O O1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1182886
AlO3
data_[Al8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.9379] _cell_length_b [5.4302] _cell_length_c [12.1598] _cell_angle_alpha [90.0000] _cell_angle_beta [130.2559] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AlO3] _chemical_formula_sum '[Al8 O24]' _cell_volume [450.4019] _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 [ Al Al0 4 0.1669 0.5094 0.1674 1.0 Al Al1 4 0.3322 0.0085 0.3327 1.0 O O2 4 0.0857 0.6087 0.9876 1.0 O O3 4 0.1063 0.6856 0.7037 1.0 O O4 4 0.2177 0.1875 0.8160 1.0 O O5 4 0.2849 0.2071 0.1861 1.0 O O6 4 0.3920 0.7060 0.2934 1.0 O O7 4 0.4114 0.6105 0.0087 1.0 ]
MPTS-52
mp-1022
K2S
data_[K8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.4646] _cell_length_b [7.4646] _cell_length_c [7.4646] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [K2S] _chemical_formula_sum '[K8 S4]' _cell_volume [415.9281] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1.0 S S1 4 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-621624
Tl7Sb2
data_[Tl42Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [11.9663] _cell_length_b [11.9663] _cell_length_c [11.9663] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Tl7Sb2] _chemical_formula_sum '[Tl42 Sb12]' _cell_volume [1713.4790] _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 [ Tl Tl0 24 0.0000 0.3499 0.3499 1.0 Tl Tl1 16 0.1682 0.1682 0.1682 1.0 Tl Tl2 2 0.0000 0.0000 0.0000 1.0 Sb Sb3 12 0.0000 0.0000 0.3113 1.0 ]
MPTS-52
mp-726066
Be(NF2)2
data_[Be4N8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6621] _cell_length_b [6.7876] _cell_length_c [11.7253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Be(NF2)2] _chemical_formula_sum '[Be4 N8 F16]' _cell_volume [609.7998] _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 [ Be Be0 4 0.1926 0.7500 0.9023 1.0 N N1 4 0.0199 0.2500 0.6406 1.0 N N2 4 0.2261 0.2500 0.1276 1.0 F F3 8 0.1906 0.5460 0.8926 1.0 F F4 4 0.0992 0.7500 0.6244 1.0 F F5 4 0.1846 0.2500 0.5982 1.0 ]
MPTS-52
mp-3277
BAsO4
data_[B2As2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.5857] _cell_length_b [4.5857] _cell_length_c [6.8785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [BAsO4] _chemical_formula_sum '[B2 As2 O8]' _cell_volume [144.6461] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.0000 0.5000 0.7500 1.0 As As1 2 0.0000 0.0000 0.0000 1.0 O O2 8 0.1551 0.7229 0.8667 1.0 ]
MPTS-52
mp-1188939
Al(ClO2)3
data_[Al6Cl18O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [11.2229] _cell_length_b [11.2229] _cell_length_c [8.7725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Al(ClO2)3] _chemical_formula_sum '[Al6 Cl18 O36]' _cell_volume [956.8917] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 6 0.0000 0.0000 0.0000 1.0 Cl Cl1 18 0.0000 0.2020 0.7500 1.0 O O2 36 0.0761 0.1644 0.8791 1.0 ]
MPTS-52
mp-573697
CsCl
data_[Cs4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.0620] _cell_length_b [7.0620] _cell_length_c [7.0620] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CsCl] _chemical_formula_sum '[Cs4 Cl4]' _cell_volume [352.1971] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.0000 0.0000 1.0 Cl Cl1 4 0.0000 0.0000 0.5000 1.0 ]
MPTS-52
mp-12793
NdAl
data_[Nd1Al1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7257] _cell_length_b [3.7257] _cell_length_c [3.7257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NdAl] _chemical_formula_sum '[Nd1 Al1]' _cell_volume [51.7143] _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 [ Nd Nd0 1 0.0000 0.0000 0.0000 1.0 Al Al1 1 0.5000 0.5000 0.5000 1.0 ]
MPTS-52
mp-1188639
Li2SO5
data_[Li4S2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [5.5070] _cell_length_b [4.9373] _cell_length_c [8.2588] _cell_angle_alpha [90.0000] _cell_angle_beta [106.7619] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [Li2SO5] _chemical_formula_sum '[Li4 S2 O10]' _cell_volume [215.0165] _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 0.3041 0.5026 0.9934 1.0 Li Li1 2 0.4505 0.0107 0.6055 1.0 S S2 2 0.2935 0.9992 0.2088 1.0 O O3 2 0.0214 0.9317 0.1719 1.0 O O4 2 0.0777 0.0320 0.6045 1.0 O O5 2 0.3319 0.2980 0.2091 1.0 O O6 2 0.3995 0.8749 0.0786 1.0 O O7 2 0.4345 0.8887 0.3785 1.0 ]
MPTS-52
mp-3574
MnAlCu2
data_[Mn4Al4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9216] _cell_length_b [5.9216] _cell_length_c [5.9216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnAlCu2] _chemical_formula_sum '[Mn4 Al4 Cu8]' _cell_volume [207.6427] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.5000 1.0 Al Al1 4 0.0000 0.0000 0.0000 1.0 Cu Cu2 8 0.2500 0.2500 0.2500 1.0 ]
MPTS-52
mp-3345
Cu3AsS4
data_[Cu6As2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.4455] _cell_length_b [6.4622] _cell_length_c [6.1732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Cu3AsS4] _chemical_formula_sum '[Cu6 As2 S8]' _cell_volume [297.0200] _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 4 0.2496 0.3286 0.9928 1.0 Cu Cu1 2 0.0000 0.1599 0.4969 1.0 As As2 2 0.0000 0.8301 0.9988 1.0 S S3 4 0.2494 0.3381 0.6224 1.0 S S4 2 0.0000 0.1600 0.1249 1.0 S S5 2 0.0000 0.8275 0.6292 1.0 ]
MPTS-52
mp-504753
Cu12As4S13
data_[Cu24As8S26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.2118] _cell_length_b [10.2118] _cell_length_c [10.2118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Cu12As4S13] _chemical_formula_sum '[Cu24 As8 S26]' _cell_volume [1064.9047] _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 12 0.0000 0.0000 0.2212 1.0 Cu Cu1 12 0.0000 0.2500 0.5000 1.0 As As2 8 0.2362 0.2362 0.2362 1.0 S S3 24 0.1196 0.1196 0.6396 1.0 S S4 2 0.0000 0.0000 0.0000 1.0 ]
MPTS-52
mp-1188453
CuN2(Cl2O)2
data_[Cu2N4Cl8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [8.0672] _cell_length_b [8.0672] _cell_length_c [6.1752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [CuN2(Cl2O)2] _chemical_formula_sum '[Cu2 N4 Cl8 O4]' _cell_volume [401.8826] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1.0 N N1 4 0.0000 0.5000 0.2500 1.0 Cl Cl2 4 0.1362 0.1362 0.5000 1.0 Cl Cl3 4 0.1909 0.1909 0.0000 1.0 O O4 4 0.0000 0.0000 0.3077 1.0 ]
MPTS-52
mp-19871
PbAu2
data_[Pb8Au16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1373] _cell_length_b [8.1373] _cell_length_c [8.1373] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PbAu2] _chemical_formula_sum '[Pb8 Au16]' _cell_volume [538.8079] _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 [ Pb Pb0 8 0.0000 0.0000 0.0000 1.0 Au Au1 16 0.1250 0.1250 0.6250 1.0 ]
MPTS-52
mp-1080052
LiIO3
data_[Li2I2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6988] _cell_length_b [5.6988] _cell_length_c [3.5432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LiIO3] _chemical_formula_sum '[Li2 I2 O6]' _cell_volume [99.6535] _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 0.0000 1.0 I I1 2 0.3333 0.6667 0.7500 1.0 O O2 6 0.1875 0.8125 0.2500 1.0 ]
MPTS-52
mp-1182915
AlO3
data_[Al8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.5762] _cell_length_b [5.6562] _cell_length_c [12.2103] _cell_angle_alpha [90.0000] _cell_angle_beta [127.4333] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AlO3] _chemical_formula_sum '[Al8 O24]' _cell_volume [470.3269] _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 [ Al Al0 4 0.1760 0.0377 0.6743 1.0 Al Al1 4 0.3475 0.0540 0.3480 1.0 O O2 4 0.0753 0.5627 0.9941 1.0 O O3 4 0.1574 0.7063 0.7218 1.0 O O4 4 0.1896 0.1947 0.8069 1.0 O O5 4 0.3211 0.2082 0.2065 1.0 O O6 4 0.3509 0.7259 0.2742 1.0 O O7 4 0.3927 0.5884 0.0015 1.0 ]
MPTS-52
mp-3589
BPO4
data_[B2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [4.4420] _cell_length_b [4.4420] _cell_length_c [6.7098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [BPO4] _chemical_formula_sum '[B2 P2 O8]' _cell_volume [132.3939] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 2 0.0000 0.5000 0.7500 1.0 P P1 2 0.0000 0.0000 0.0000 1.0 O O2 8 0.1305 0.7416 0.8731 1.0 ]