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oqmd-6096691
CuPt2Tm3Zn3
data_[Tm3Zn3Cu1Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2438] _cell_length_b [7.2438] _cell_length_c [3.7302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Tm3Zn3CuPt2] _chemical_formula_sum '[Tm3 Zn3 Cu1 Pt2]' _cell_volume [169.5131] _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 [ Tm Tm0 3 0.0000 0.4067 0.0000 1 Zn Zn1 3 0.0000 0.7536 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 Pt Pt3 2 0.3333 0.6667 0.5000 1 ]
agm005057592
CPbPm4Sn
data_[Pm16Sn4Pb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sn 1.9600 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [7.0351] _cell_length_b [16.5095] _cell_length_c [7.0301] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Pm4SnPbC] _chemical_formula_sum '[Pm16 Sn4 Pb4 C4]' _cell_volume [816.5182] _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 [ Pm Pm0 8 0.2500 0.2500 0.0000 1 Pm Pm1 4 0.0000 0.0881 0.7500 1 Pm Pm2 4 0.0000 0.4101 0.7500 1 Sn Sn3 4 0.0000 0.1111 0.2500 1 Pb Pb4 4 0.0000 0.3911 0.2500 1 C C5 4 0.0000 0.2499 0.7500 1 ]
agm004306931
FeMoY2
data_[Y6Fe3Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3008] _cell_length_b [3.3008] _cell_length_c [27.1713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Y2FeMo] _chemical_formula_sum '[Y6 Fe3 Mo3]' _cell_volume [256.3701] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 6 0.0000 0.0000 0.2465 1 Fe Fe1 3 -0.0000 -0.0000 0.5000 1 Mo Mo2 3 0.0000 0.0000 0.0000 1 ]
agm2000136132
AgB2GaO6
data_[Ga1Ag1B2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [4.8729] _cell_length_b [4.8729] _cell_length_c [17.4767] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [GaAg(BO3)2] _chemical_formula_sum '[Ga1 Ag1 B2 O6]' _cell_volume [359.3912] _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 [ Ga Ga0 1 0.6667 0.3333 0.5000 1 Ag Ag1 1 0.3333 0.6667 0.5000 1 B B2 2 0.0000 0.0000 0.4291 1 O O3 6 0.3023 0.0346 0.5692 1 ]
agm004192721
FeHg2P
data_[Fe1Hg2P1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Hg 2.0000 1.5000 1.2450 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9360] _cell_length_b [2.9360] _cell_length_c [8.6523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeHg2P] _chemical_formula_sum '[Fe1 Hg2 P1]' _cell_volume [74.5861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.5000 0.5000 0.5000 1 Hg Hg1 2 0.0000 0.0000 0.2720 1 P P2 1 0.5000 0.5000 0.0000 1 ]
oqmd-9162251
FeO8Ru2Tl
data_[Tl1Fe1Ru2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.6419] _cell_length_b [5.6419] _cell_length_c [7.1003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [TlFe(RuO4)2] _chemical_formula_sum '[Tl1 Fe1 Ru2 O8]' _cell_volume [195.7290] _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 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.0000 1 Ru Ru2 2 0.3333 0.6667 0.7468 1 O O3 6 0.1601 0.3202 0.8301 1 O O4 2 0.3333 0.6667 0.4992 1 ]
mp-556502
K2NiO10P2W
data_[K8Ni4P8W4O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [9.3050] _cell_length_b [9.3050] _cell_length_c [10.8266] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [K2NiP2WO10] _chemical_formula_sum '[K8 Ni4 P8 W4 O40]' _cell_volume [937.3924] _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 0.0015 0.2875 0.5439 1 Ni Ni1 4 0.1357 0.8643 0.7500 1 P P2 8 0.1702 0.3228 0.2478 1 W W3 4 0.1115 0.1115 0.0000 1 O O4 8 0.0070 0.9562 0.6190 1 O O5 8 0.0083 0.3168 0.2679 1 O O6 8 0.0158 0.7173 0.4710 1 O O7 8 0.2187 0.2393 0.1289 1 O O8 8 0.2374 0.7556 0.6077 1 ]
agm004782742
N4NbPrTm2
data_[Pr4Tm8Nb4N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tm 1.2500 1.7500 1.0950 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4027] _cell_length_b [11.9126] _cell_length_c [12.0086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrTm2NbN4] _chemical_formula_sum '[Pr4 Tm8 Nb4 N16]' _cell_volume [486.7632] _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 0.0982 0.7500 1 Tm Tm1 8 0.0000 0.3710 0.5350 1 Nb Nb2 4 0.0000 0.1629 0.2500 1 N N3 8 0.0000 0.2589 0.1168 1 N N4 4 0.0000 0.0000 0.0000 1 N N5 4 0.0000 0.4429 0.7500 1 ]
agm003131377
OSc3Tl
data_[Sc3Tl1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3917] _cell_length_b [4.3271] _cell_length_c [6.2891] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Sc3TlO] _chemical_formula_sum '[Sc3 Tl1 O1]' _cell_volume [92.3014] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.2597 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Tl Tl2 1 0.5000 0.5000 0.0000 1 O O3 1 0.5000 0.0000 0.5000 1 ]
agm004951955
MgO6Pb2Sc
data_[Mg3Sc3Pb6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sc 1.3600 1.6000 0.8850 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [5.5878] _cell_length_b [5.5878] _cell_length_c [14.8234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [MgSc(PbO3)2] _chemical_formula_sum '[Mg3 Sc3 Pb6 O18]' _cell_volume [400.8303] _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 [ Mg Mg0 3 0.0000 0.0000 0.1873 1 Sc Sc1 3 0.0000 0.0000 0.6861 1 Pb Pb2 3 0.0000 0.0000 0.4687 1 Pb Pb3 3 0.0000 0.0000 0.9745 1 O O4 9 0.0424 0.6880 0.2546 1 O O5 9 0.0677 0.3565 0.7522 1 ]
agm003439407
Ho3Mg2Zr
data_[Ho3Mg2Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Mg 1.3100 1.5000 0.8600 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4440] _cell_length_b [3.4440] _cell_length_c [13.6969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ho3Mg2Zr] _chemical_formula_sum '[Ho3 Mg2 Zr1]' _cell_volume [162.4590] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 2 0.0000 0.0000 0.3361 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Mg Mg2 2 0.5000 0.5000 0.1643 1 Zr Zr3 1 0.5000 0.5000 0.5000 1 ]
agm003364749
Ag5Al4Pm2
data_[Pm8Al16Ag20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.0503] _cell_length_b [9.6635] _cell_length_c [15.7877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Pm2Al4Ag5] _chemical_formula_sum '[Pm8 Al16 Ag20]' _cell_volume [923.0546] _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 [ Pm Pm0 8 0.0000 0.0000 0.1422 1 Al Al1 16 0.0000 0.1412 0.3635 1 Ag Ag2 8 0.2500 0.2500 0.0000 1 Ag Ag3 8 0.2500 0.2500 0.2500 1 Ag Ag4 4 0.0000 0.0000 0.5000 1 ]
agm002659318
AuCl2Hf
data_[Hf4Au4Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6876] _cell_length_b [6.6876] _cell_length_c [6.6876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfAuCl2] _chemical_formula_sum '[Hf4 Au4 Cl8]' _cell_volume [299.0966] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.5000 1 Cl Cl2 8 0.2500 0.2500 0.2500 1 ]
agm005513966
IrPt2
data_[Ir4Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.1562] _cell_length_b [5.1562] _cell_length_c [8.7616] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [IrPt2] _chemical_formula_sum '[Ir4 Pt8]' _cell_volume [201.7291] _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 [ Ir Ir0 4 0.3333 0.6667 0.0138 1 Pt Pt1 6 0.1685 0.3369 0.7500 1 Pt Pt2 2 0.0000 0.0000 0.0000 1 ]
agm001722368
AuFeIN2
data_[Fe1Au1I1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7284] _cell_length_b [3.7284] _cell_length_c [6.8465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeAuIN2] _chemical_formula_sum '[Fe1 Au1 I1 N2]' _cell_volume [95.1735] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Au Au1 1 0.5000 0.5000 0.5000 1 I I2 1 0.0000 0.0000 0.5000 1 N N3 2 0.0000 0.5000 0.0000 1 ]
agm001311227
PaPuRuZn
data_[Pu4Pa4Zn4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9158] _cell_length_b [6.9158] _cell_length_c [6.9158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PuPaZnRu] _chemical_formula_sum '[Pu4 Pa4 Zn4 Ru4]' _cell_volume [330.7654] _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 [ Pu Pu0 4 0.2500 0.2500 0.2500 1 Pa Pa1 4 0.2500 0.2500 0.7500 1 Zn Zn2 4 0.0000 0.0000 0.5000 1 Ru Ru3 4 0.0000 0.0000 0.0000 1 ]
agm004175620
BeBr2Os
data_[Be2Os2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Os 2.2000 1.3000 0.6730 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1159] _cell_length_b [8.2416] _cell_length_c [3.4715] _cell_angle_alpha [90.0000] _cell_angle_beta [121.2453] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [BeOsBr2] _chemical_formula_sum '[Be2 Os2 Br4]' _cell_volume [149.6014] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Os Os1 2 0.0000 0.5000 0.0000 1 Br Br2 4 0.2500 0.2500 0.0000 1 ]
agm001517325
AlBeP2Ti
data_[Ti1Be1Al1P2] 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 Al 1.6100 1.2500 0.6750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2869] _cell_length_b [4.2869] _cell_length_c [4.2617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiBeAlP2] _chemical_formula_sum '[Ti1 Be1 Al1 P2]' _cell_volume [78.3202] _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 1 0.5000 0.5000 0.5000 1 Be Be1 1 0.0000 0.0000 0.0000 1 Al Al2 1 0.0000 0.0000 0.5000 1 P P3 2 0.0000 0.5000 0.0000 1 ]
agm001509860
KNiSeSn2
data_[K1Ni1Sn2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9349] _cell_length_b [5.9349] _cell_length_c [4.5146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNiSn2Se] _chemical_formula_sum '[K1 Ni1 Sn2 Se1]' _cell_volume [159.0190] _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 Ni Ni1 1 0.0000 0.0000 0.5000 1 Sn Sn2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.5000 0.5000 0.5000 1 ]
oqmd-4684088
Ca2OS
data_[Ca8S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.8865] _cell_length_b [14.7556] _cell_length_c [5.8066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ca2SO] _chemical_formula_sum '[Ca8 S4 O4]' _cell_volume [332.9995] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0643 0.0956 1 Ca Ca1 4 0.0000 0.3309 0.0244 1 S S2 4 0.0000 0.3161 0.5111 1 O O3 4 0.0000 0.0776 0.4764 1 ]
agm004494757
Ac2Pt12Si3Zn
data_[Ac6Zn3Si9Pt36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.2914] _cell_length_b [8.2914] _cell_length_c [18.5207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac2Zn(SiPt4)3] _chemical_formula_sum '[Ac6 Zn3 Si9 Pt36]' _cell_volume [1102.6670] _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 [ Ac Ac0 6 0.0000 0.0000 0.3829 1 Zn Zn1 3 0.0000 0.0000 0.0000 1 Si Si2 9 0.0000 0.5000 0.5000 1 Pt Pt3 18 0.0069 0.5034 0.6250 1 Pt Pt4 18 0.0324 0.5162 0.8670 1 ]
agm006071370
Dy4HoNi2
data_[Dy8Ho2Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.4804] _cell_length_b [6.3676] _cell_length_c [7.9068] _cell_angle_alpha [90.0000] _cell_angle_beta [112.4105] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Dy4HoNi2] _chemical_formula_sum '[Dy8 Ho2 Ni4]' _cell_volume [348.1722] _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 0.4076 0.0049 0.7685 1 Dy Dy1 2 0.0267 0.2500 0.3867 1 Dy Dy2 2 0.2505 0.7500 0.3441 1 Ho Ho3 2 0.1505 0.2500 0.0285 1 Ni Ni4 2 0.2541 0.7500 0.9948 1 Ni Ni5 2 0.3812 0.2500 0.4106 1 ]
agm001098559
CeEuSn2
data_[Ce4Eu4Sn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Eu 1.2000 1.8500 1.1985 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.7835] _cell_length_b [7.7835] _cell_length_c [7.7835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeEuSn2] _chemical_formula_sum '[Ce4 Eu4 Sn8]' _cell_volume [471.5491] _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 0.5000 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Sn Sn2 8 0.2500 0.2500 0.2500 1 ]
agm003716870
SbSc3Sn
data_[Sc6Sn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.9143] _cell_length_b [5.9435] _cell_length_c [7.4608] _cell_angle_alpha [73.8087] _cell_angle_beta [74.0695] _cell_angle_gamma [77.5423] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Sc3SnSb] _chemical_formula_sum '[Sc6 Sn2 Sb2]' _cell_volume [239.4188] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0980 0.6978 0.5418 1 Sc Sc1 2 0.1977 0.5944 0.0368 1 Sc Sc2 2 0.3655 0.1436 0.7490 1 Sn Sn3 2 0.1388 0.0440 0.1631 1 Sb Sb4 2 0.4468 0.3515 0.3337 1 ]
agm005525541
Ni4W5
data_[Ni8W10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.4060] _cell_length_b [7.4060] _cell_length_c [5.2775] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Ni4W5] _chemical_formula_sum '[Ni8 W10]' _cell_volume [250.6869] _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 [ Ni Ni0 6 0.0000 0.3263 0.2500 1 Ni Ni1 2 0.0000 0.0000 0.0000 1 W W2 6 0.0000 0.3357 0.7500 1 W W3 4 0.3333 0.6667 0.5000 1 ]
agm004560152
Ag2Cs2Te4Tm
data_[Cs4Tm2Ag4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tm 1.2500 1.7500 1.0950 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.6311] _cell_length_b [4.4401] _cell_length_c [9.1527] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8450] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs2Tm(AgTe2)2] _chemical_formula_sum '[Cs4 Tm2 Ag4 Te8]' _cell_volume [643.3478] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.1320 0.0000 0.5654 1 Tm Tm1 2 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.1823 0.5000 0.9797 1 Te Te3 4 0.0140 0.5000 0.7765 1 Te Te4 4 0.1915 0.0000 0.1794 1 ]
agm004102498
CrLi2Mg
data_[Li4Mg2Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1627] _cell_length_b [4.8809] _cell_length_c [9.8135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Li2MgCr] _chemical_formula_sum '[Li4 Mg2 Cr2]' _cell_volume [151.4890] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.2536 1 Mg Mg1 2 0.0000 0.5000 0.5000 1 Cr Cr2 2 0.0000 0.5000 0.0000 1 ]
agm003753674
AuCTb4
data_[Tb16Au4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [8.2367] _cell_length_b [13.7921] _cell_length_c [6.3304] _cell_angle_alpha [90.0000] _cell_angle_beta [122.0891] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tb4AuC] _chemical_formula_sum '[Tb16 Au4 C4]' _cell_volume [609.2693] _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 8 0.1389 0.2006 0.1483 1 Tb Tb1 8 0.2309 0.9537 0.1979 1 Au Au2 4 0.0000 0.3780 0.7500 1 C C3 4 0.0000 0.0642 0.2500 1 ]
agm003527301
Dy8SiTl2
data_[Dy16Tl4Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.0308] _cell_length_b [5.0865] _cell_length_c [6.7005] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1054] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Dy8Tl2Si] _chemical_formula_sum '[Dy16 Tl4 Si2]' _cell_volume [629.0557] _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 0.0189 0.0000 0.7753 1 Dy Dy1 4 0.0884 0.5000 0.4531 1 Dy Dy2 4 0.1500 0.5000 0.9870 1 Dy Dy3 4 0.2120 0.0000 0.3161 1 Tl Tl4 4 0.1820 0.0000 0.7539 1 Si Si5 2 0.0000 0.5000 0.0000 1 ]
mp-1197679
NaO3Se
data_[Na16Se16O48] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [22.6685] _cell_length_b [5.9031] _cell_length_c [10.4876] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7822] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NaSeO3] _chemical_formula_sum '[Na16 Se16 O48]' _cell_volume [1373.8351] _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 [ Na Na0 8 0.1241 0.2745 0.3339 1 Na Na1 8 0.2000 0.2815 0.7161 1 Se Se2 8 0.0542 0.2245 0.6144 1 Se Se3 8 0.1671 0.2211 0.0422 1 O O4 8 0.0527 0.1581 0.4586 1 O O5 8 0.0756 0.4975 0.6439 1 O O6 8 0.1066 0.0613 0.7120 1 O O7 8 0.1857 0.4097 0.9350 1 O O8 8 0.1988 0.0326 0.5232 1 O O9 8 0.1996 0.3178 0.1921 1 ]
oqmd-8054746
B4BaTl
data_[Ba1Tl1B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.2431] _cell_length_b [3.2431] _cell_length_c [9.2764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [BaTlB4] _chemical_formula_sum '[Ba1 Tl1 B4]' _cell_volume [84.4975] _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 Tl Tl1 1 0.0000 0.0000 0.5000 1 B B2 4 0.3333 0.6667 0.2641 1 ]
agm2000033882
F3In2
data_[In8F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [15.3593] _cell_length_b [15.2447] _cell_length_c [8.7841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [54] _chemical_formula_structural [In2F3] _chemical_formula_sum '[In8 F12]' _cell_volume [2056.7857] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.5000 0.0000 1 In In1 4 0.2500 0.5000 0.3060 1 F F2 8 0.1435 0.4920 0.4948 1 F F3 4 0.0000 0.4972 0.7500 1 ]
agm005930079
Au3CdSm4
data_[Sm4Cd1Au3] 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 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.6993] _cell_length_b [5.2376] _cell_length_c [10.5021] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Sm4CdAu3] _chemical_formula_sum '[Sm4 Cd1 Au3]' _cell_volume [203.4855] _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 [ Sm Sm0 2 0.0000 0.5000 0.2601 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Sm Sm2 1 0.0000 0.0000 0.5000 1 Cd Cd3 1 0.5000 0.5000 0.0000 1 Au Au4 2 0.5000 0.0000 0.2401 1 Au Au5 1 0.5000 0.5000 0.5000 1 ]
agm002827058
F2INi
data_[Ni4I4F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.8842] _cell_length_b [5.8842] _cell_length_c [9.8656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [NiIF2] _chemical_formula_sum '[Ni4 I4 F8]' _cell_volume [341.5837] _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 4 0.0000 0.0000 0.5000 1 I I1 4 0.0000 0.0000 0.0000 1 F F2 8 0.0000 0.2500 0.6250 1 ]
oqmd-7092986
AsKORu
data_[K2As2Ru2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6589] _cell_length_b [3.6589] _cell_length_c [9.5398] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [KAsRuO] _chemical_formula_sum '[K2 As2 Ru2 O2]' _cell_volume [127.7152] _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 As As1 2 0.0000 0.5000 0.2371 1 Ru Ru2 2 0.0000 0.5000 0.8718 1 O O3 2 0.0000 0.0000 0.0000 1 ]
oqmd-6445072
Co2GdInY
data_[Gd2Y2In2Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Y 1.2200 1.8000 1.0400 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.9326] _cell_length_b [3.8183] _cell_length_c [13.8569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [GdYInCo2] _chemical_formula_sum '[Gd2 Y2 In2 Co4]' _cell_volume [208.0718] _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 [ Gd Gd0 2 0.0000 0.0000 0.6394 1 Y Y1 2 0.0000 0.0000 0.3615 1 In In2 2 0.5000 0.0000 0.9993 1 Co Co3 2 0.5000 0.0000 0.2069 1 Co Co4 2 0.5000 0.0000 0.7929 1 ]
agm004915570
CeCsI8Pb2
data_[Cs1Ce1Pb2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5409] _cell_length_b [10.0919] _cell_length_c [7.9647] _cell_angle_alpha [90.0000] _cell_angle_beta [90.9343] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CsCe(PbI4)2] _chemical_formula_sum '[Cs1 Ce1 Pb2 I8]' _cell_volume [606.0546] _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 0.5000 0.0000 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Pb Pb2 2 0.5000 0.2506 0.5000 1 I I3 4 0.2587 0.2122 0.1579 1 I I4 2 0.2443 0.0000 0.6711 1 I I5 2 0.2655 0.5000 0.6086 1 ]
agm2000134907
BiBr8Cu3
data_[Cu3Bi1Br8] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.7002] _cell_length_b [7.4940] _cell_length_c [18.7084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Cu3BiBr8] _chemical_formula_sum '[Cu3 Bi1 Br8]' _cell_volume [1079.5765] _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 [ Cu Cu0 2 0.5395 0.2134 0.5062 1 Cu Cu1 1 0.8438 0.0000 0.4522 1 Bi Bi2 1 0.1266 0.5000 0.5129 1 Br Br3 2 0.0021 0.2459 0.4049 1 Br Br4 2 0.3178 0.2456 0.5959 1 Br Br5 1 0.5149 0.5000 0.4419 1 Br Br6 1 0.5338 0.0000 0.4037 1 Br Br7 1 0.7273 0.0000 0.5734 1 Br Br8 1 0.8563 0.5000 0.6019 1 ]
agm005188912
InNaSbTl
data_[Na1Tl1In1Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.4784] _cell_length_b [4.8472] _cell_length_c [5.1034] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaTlInSb] _chemical_formula_sum '[Na1 Tl1 In1 Sb1]' _cell_volume [110.7824] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.0000 0.5000 1 Tl Tl1 1 0.0000 0.5000 0.5000 1 In In2 1 0.5000 0.5000 0.0000 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 ]
agm004750190
Al2LaPd2Rh
data_[La1Al2Pd2Rh1] 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 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6672] _cell_length_b [4.6672] _cell_length_c [5.5593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaAl2Pd2Rh] _chemical_formula_sum '[La1 Al2 Pd2 Rh1]' _cell_volume [121.0991] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 Al Al1 2 0.0000 0.5000 0.0000 1 Pd Pd2 2 0.5000 0.5000 0.2524 1 Rh Rh3 1 0.0000 0.0000 0.0000 1 ]
agm005494506
C5Cr3
data_[Cr3C5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.5922] _cell_length_b [2.5922] _cell_length_c [8.8882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cr3C5] _chemical_formula_sum '[Cr3 C5]' _cell_volume [59.7235] _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 [ Cr Cr0 2 0.5000 0.5000 0.1474 1 Cr Cr1 1 0.0000 0.0000 0.5000 1 C C2 2 0.0000 0.0000 0.2582 1 C C3 2 0.5000 0.5000 0.3802 1 C C4 1 0.0000 0.0000 0.0000 1 ]
oqmd-6687854
CCr2Ge2LuTm
data_[Tm2Lu2Cr4Ge4C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.5444] _cell_length_b [3.6673] _cell_length_c [6.9454] _cell_angle_alpha [90.0000] _cell_angle_beta [123.8353] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TmLuCr2Ge2C] _chemical_formula_sum '[Tm2 Lu2 Cr4 Ge4 C2]' _cell_volume [223.0892] _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 [ Tm Tm0 2 0.4332 0.0000 0.7160 1 Lu Lu1 2 0.0665 0.5000 0.2832 1 Cr Cr2 2 0.2023 0.0000 0.0688 1 Cr Cr3 2 0.2979 0.5000 0.9317 1 Ge Ge4 2 0.1441 0.0000 0.6688 1 Ge Ge5 2 0.3557 0.5000 0.3306 1 C C6 2 0.0002 0.0000 0.0009 1 ]
agm005702808
NPbRb
data_[Rb2Pb2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.9871] _cell_length_b [4.1181] _cell_length_c [11.3577] _cell_angle_alpha [79.9072] _cell_angle_beta [79.9289] _cell_angle_gamma [87.3403] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbPbN] _chemical_formula_sum '[Rb2 Pb2 N2]' _cell_volume [180.7477] _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 0.4014 0.3972 0.6835 1 Pb Pb1 2 0.2168 0.2170 0.0737 1 N N2 2 0.1011 0.0998 0.4750 1 ]
agm003303634
Al2Ni3Pm2
data_[Pm8Al8Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [8.1830] _cell_length_b [8.1830] _cell_length_c [8.1830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [199] _chemical_formula_structural [Pm2Al2Ni3] _chemical_formula_sum '[Pm8 Al8 Ni12]' _cell_volume [547.9387] _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 [ Pm Pm0 8 0.2457 0.2543 0.7457 1 Al Al1 8 0.0327 0.4673 0.5327 1 Ni Ni2 12 0.0000 0.2500 0.0340 1 ]
agm003764788
LaTb6Y
data_[La1Tb6Y1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0756] _cell_length_b [5.0756] _cell_length_c [10.1437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTb6Y] _chemical_formula_sum '[La1 Tb6 Y1]' _cell_volume [261.3218] _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 4 0.0000 0.5000 0.2531 1 La La1 1 0.0000 0.0000 0.0000 1 Tb Tb2 1 0.5000 0.5000 0.0000 1 Tb Tb3 1 0.5000 0.5000 0.5000 1 Y Y4 1 0.0000 0.0000 0.5000 1 ]
agm002804817
BrHf2Tc
data_[Hf8Tc4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tc 1.9000 1.3500 0.7417 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.8664] _cell_length_b [5.8664] _cell_length_c [13.1455] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Hf2TcBr] _chemical_formula_sum '[Hf8 Tc4 Br4]' _cell_volume [452.4028] _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 8 0.1831 0.2500 0.1250 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm001922663
LuMnSmTb
data_[Tb4Sm4Lu4Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5723] _cell_length_b [7.5723] _cell_length_c [7.5723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TbSmLuMn] _chemical_formula_sum '[Tb4 Sm4 Lu4 Mn4]' _cell_volume [434.2008] _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 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.2500 0.2500 0.2500 1 Lu Lu2 4 0.0000 0.0000 0.5000 1 Mn Mn3 4 0.0000 0.0000 0.0000 1 ]
agm005688123
BaSe2Sn
data_[Ba4Sn4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.2279] _cell_length_b [9.3725] _cell_length_c [7.7229] _cell_angle_alpha [90.0000] _cell_angle_beta [124.1122] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaSnSe2] _chemical_formula_sum '[Ba4 Sn4 Se8]' _cell_volume [553.0243] _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 0.3677 0.2500 1 Sn Sn1 4 0.0000 0.0966 0.7500 1 Se Se2 8 0.2226 0.0972 0.2397 1 ]
agm005096403
Cl6CoKPt
data_[K2Co2Pt2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Co 1.8800 1.3500 0.7683 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [6.6604] _cell_length_b [10.7897] _cell_length_c [6.9798] _cell_angle_alpha [90.0000] _cell_angle_beta [93.1271] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [KCoPtCl6] _chemical_formula_sum '[K2 Co2 Pt2 Cl12]' _cell_volume [500.8489] _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 0.9963 0.0000 1 Co Co1 2 0.0000 0.3202 0.5000 1 Pt Pt2 2 0.0000 0.6656 0.5000 1 Cl Cl3 4 0.1261 0.5035 0.6934 1 Cl Cl4 4 0.1704 0.1959 0.7124 1 Cl Cl5 4 0.1789 0.8155 0.6886 1 ]
agm005904730
Ga2SmTm2
data_[Sm2Tm4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.2083] _cell_length_b [8.2083] _cell_length_c [3.6859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sm(TmGa)2] _chemical_formula_sum '[Sm2 Tm4 Ga4]' _cell_volume [248.3382] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 2 0.0000 0.0000 0.5000 1 Tm Tm1 4 0.1735 0.6735 0.0000 1 Ga Ga2 4 0.1226 0.3774 0.5000 1 ]
agm004231845
HgMoTa2
data_[Ta4Hg2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Hg 2.0000 1.5000 1.2450 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.3059] _cell_length_b [4.7360] _cell_length_c [9.3428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ta2HgMo] _chemical_formula_sum '[Ta4 Hg2 Mo2]' _cell_volume [146.2798] _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 4 0.0000 0.0000 0.2693 1 Hg Hg1 2 0.0000 0.5000 0.0000 1 Mo Mo2 2 0.0000 0.5000 0.5000 1 ]
agm005836139
Er5La2Y
data_[La8Y4Er20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [15.9110] _cell_length_b [9.8494] _cell_length_c [6.6698] _cell_angle_alpha [90.0000] _cell_angle_beta [98.4991] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [La2YEr5] _chemical_formula_sum '[La8 Y4 Er20]' _cell_volume [1033.7778] _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 8 0.0708 0.2487 0.1049 1 Y Y1 4 0.2500 0.2500 0.0000 1 Er Er2 8 0.1047 0.4206 0.6586 1 Er Er3 8 0.1940 0.0922 0.5266 1 Er Er4 4 0.0000 0.0681 0.7500 1 ]
agm003809689
InRe
data_[In3Re3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9588] _cell_length_b [2.9588] _cell_length_c [13.9588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [InRe] _chemical_formula_sum '[In3 Re3]' _cell_volume [105.8298] _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 [ In In0 3 0.0000 0.0000 0.0000 1 Re Re1 3 -0.0000 -0.0000 0.5000 1 ]
agm004589690
Hg2O7TlV2
data_[Tl3V6Hg6O21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 V 1.6300 1.3500 0.7775 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.7180] _cell_length_b [5.7180] _cell_length_c [22.9091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [TlV2Hg2O7] _chemical_formula_sum '[Tl3 V6 Hg6 O21]' _cell_volume [648.6785] _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 [ Tl Tl0 3 0.0000 0.0000 0.5000 1 V V1 6 0.0000 0.0000 0.0803 1 Hg Hg2 6 0.0000 0.0000 0.3388 1 O O3 18 0.0118 0.4464 0.7707 1 O O4 3 0.0000 0.0000 0.0000 1 ]
agm001140770
Au2GdMn
data_[Gd1Mn1Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4373] _cell_length_b [3.4373] _cell_length_c [6.8502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdMnAu2] _chemical_formula_sum '[Gd1 Mn1 Au2]' _cell_volume [80.9350] _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 [ Gd Gd0 1 0.5000 0.5000 0.5000 1 Mn Mn1 1 0.5000 0.5000 0.0000 1 Au Au2 2 0.0000 0.0000 0.2152 1 ]
mp-545481
Br2Ca2CuO2
data_[Ca4Cu2Br4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8819] _cell_length_b [3.8819] _cell_length_c [18.9047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Cu(BrO)2] _chemical_formula_sum '[Ca4 Cu2 Br4 O4]' _cell_volume [284.8838] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.4168 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.1603 1 O O3 4 0.0000 0.5000 0.0000 1 ]
agm003879309
MoPTe
data_[Te4Mo4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1938] _cell_length_b [6.1938] _cell_length_c [6.1938] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TeMoP] _chemical_formula_sum '[Te4 Mo4 P4]' _cell_volume [237.6157] _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 Mo Mo1 4 0.0000 0.0000 0.5000 1 P P2 4 0.2500 0.2500 0.7500 1 ]
agm002962443
BeBr2Pb2
data_[Be2Pb4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.1087] _cell_length_b [9.1087] _cell_length_c [3.6278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Be(PbBr)2] _chemical_formula_sum '[Be2 Pb4 Br4]' _cell_volume [300.9915] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 2 0.0000 0.0000 0.0000 1 Pb Pb1 4 0.1851 0.6851 0.5000 1 Br Br2 4 0.1274 0.3726 0.0000 1 ]
agm002681797
CdCr2H
data_[Cr8Cd4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cd 1.6900 1.5500 1.0900 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3331] _cell_length_b [6.3331] _cell_length_c [6.3331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cr2CdH] _chemical_formula_sum '[Cr8 Cd4 H4]' _cell_volume [254.0133] _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 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 H H2 4 0.0000 0.0000 0.0000 1 ]
agm003984512
IrKRh2
data_[K2Ir2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.7240] _cell_length_b [5.2333] _cell_length_c [10.3478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [KIrRh2] _chemical_formula_sum '[K2 Ir2 Rh4]' _cell_volume [147.5124] _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 0.5000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 Rh Rh2 4 0.0000 0.0000 0.2870 1 ]
agm003752213
Ac4PbPr
data_[Ac16Pr4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [12.2707] _cell_length_b [12.2707] _cell_length_c [7.7525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [Ac4PrPb] _chemical_formula_sum '[Ac16 Pr4 Pb4]' _cell_volume [1167.2889] _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 [ Ac Ac0 8 0.0000 0.2686 0.2611 1 Ac Ac1 8 0.0000 0.2709 0.7568 1 Pr Pr2 4 0.0000 0.0000 0.7212 1 Pb Pb3 4 0.0000 0.0000 0.2430 1 ]
oqmd-3042507
GdSiZr
data_[Gd4Zr4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6312] _cell_length_b [6.6312] _cell_length_c [6.6312] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [GdZrSi] _chemical_formula_sum '[Gd4 Zr4 Si4]' _cell_volume [291.5991] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Si Si2 4 0.2500 0.2500 0.2500 1 ]
agm003955344
CdClMn2
data_[Mn2Cd1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.1241] _cell_length_b [3.2126] _cell_length_c [7.6343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mn2CdCl] _chemical_formula_sum '[Mn2 Cd1 Cl1]' _cell_volume [76.6223] _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 [ Mn Mn0 2 0.0000 0.5000 0.2384 1 Cd Cd1 1 0.5000 0.0000 0.0000 1 Cl Cl2 1 0.5000 0.5000 0.5000 1 ]
agm003320305
Se7Sn2Zr2
data_[Zr4Sn4Se14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.8940] _cell_length_b [15.8900] _cell_length_c [8.7541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Zr2Sn2Se7] _chemical_formula_sum '[Zr4 Sn4 Se14]' _cell_volume [541.6681] _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 0.0000 0.0000 0.1926 1 Zr Zr1 2 0.0000 0.5000 0.1438 1 Sn Sn2 4 0.0000 0.2315 0.4670 1 Se Se3 4 0.0000 0.1159 0.7064 1 Se Se4 4 0.0000 0.1820 0.1187 1 Se Se5 4 0.0000 0.4097 0.8722 1 Se Se6 2 0.0000 0.5000 0.4808 1 ]
agm005571516
Dy7Ga2Te2
data_[Dy14Ga4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ga 1.8100 1.3000 0.7600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.2779] _cell_length_b [15.0180] _cell_length_c [9.5262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [Dy7(GaTe)2] _chemical_formula_sum '[Dy14 Ga4 Te4]' _cell_volume [612.0211] _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 0.0000 0.1421 0.2652 1 Dy Dy1 4 0.0000 0.1838 0.8990 1 Dy Dy2 4 0.0000 0.3695 0.1097 1 Dy Dy3 2 0.0000 0.5000 0.5108 1 Ga Ga4 4 0.0000 0.2672 0.5947 1 Te Te5 2 0.0000 0.0000 0.7502 1 Te Te6 2 0.0000 0.5000 0.8558 1 ]
oqmd-9828219
ErIn4Ni2Tm
data_[Er2Tm2In8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [7.4042] _cell_length_b [4.2815] _cell_length_c [10.3662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ErTm(In2Ni)2] _chemical_formula_sum '[Er2 Tm2 In8 Ni4]' _cell_volume [328.6253] _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 0.4328 1 Tm Tm1 2 0.5000 0.0000 0.5671 1 In In2 4 0.2008 0.0000 0.1429 1 In In3 4 0.3000 0.0000 0.8569 1 Ni Ni4 2 0.0000 0.0000 0.7158 1 Ni Ni5 2 0.5000 0.0000 0.2847 1 ]
agm004224510
HgKRh2
data_[K1Hg1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Hg 2.0000 1.5000 1.2450 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.8711] _cell_length_b [4.8219] _cell_length_c [6.3773] _cell_angle_alpha [90.0000] _cell_angle_beta [97.4612] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [KHgRh2] _chemical_formula_sum '[K1 Hg1 Rh2]' _cell_volume [87.5413] _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 0.5000 0.5000 1 Hg Hg1 1 0.5000 0.5000 0.0000 1 Rh Rh2 2 0.2862 0.0000 0.1738 1 ]
agm002234405
CdPdYb
data_[Yb3Cd3Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.4450] _cell_length_b [7.4450] _cell_length_c [4.1537] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [YbCdPd] _chemical_formula_sum '[Yb3 Cd3 Pd3]' _cell_volume [199.3865] _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 [ Yb Yb0 3 0.0000 0.4069 0.5000 1 Cd Cd1 3 0.0000 0.7467 0.0000 1 Pd Pd2 2 0.3333 0.6667 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
agm003751569
GaPm4Sm
data_[Pm8Sm2Ga2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4299] _cell_length_b [3.7736] _cell_length_c [8.7022] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6229] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm4SmGa] _chemical_formula_sum '[Pm8 Sm2 Ga2]' _cell_volume [376.7762] _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 [ Pm Pm0 4 0.1398 0.5000 0.3613 1 Pm Pm1 4 0.1643 0.5000 0.7959 1 Sm Sm2 2 0.0000 0.0000 0.0000 1 Ga Ga3 2 0.0000 0.0000 0.5000 1 ]
agm003930293
BaClY2
data_[Ba1Y2Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7746] _cell_length_b [5.4611] _cell_length_c [7.1829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaY2Cl] _chemical_formula_sum '[Ba1 Y2 Cl1]' _cell_volume [148.0656] _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 0.0000 0.5000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Y Y2 1 0.5000 0.5000 0.0000 1 Cl Cl3 1 0.0000 0.5000 0.5000 1 ]
mp-695957
Br2H12NiO12
data_[Ni4H48Br8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 H 2.2000 0.2500 0.0000 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pa-3] _cell_length_a [11.1315] _cell_length_b [11.1315] _cell_length_c [11.1315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [205] _chemical_formula_structural [NiH12(BrO6)2] _chemical_formula_sum '[Ni4 H48 Br8 O48]' _cell_volume [1379.3115] _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 4 0.0000 0.0000 0.0000 1 H H1 24 0.0470 0.6338 0.2036 1 H H2 24 0.0982 0.1143 0.6973 1 Br Br3 8 0.1677 0.6677 0.8323 1 O O4 24 0.0124 0.0298 0.1607 1 O O5 24 0.1265 0.6437 0.1662 1 ]
agm003989612
As2ClPt
data_[As2Pt1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0247] _cell_length_b [4.2566] _cell_length_c [6.0939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [As2PtCl] _chemical_formula_sum '[As2 Pt1 Cl1]' _cell_volume [78.4589] _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 [ As As0 1 0.0000 0.0000 0.0000 1 As As1 1 0.5000 0.0000 0.5000 1 Pt Pt2 1 0.0000 0.5000 0.5000 1 Cl Cl3 1 0.5000 0.5000 0.0000 1 ]
agm005718040
Cu6F19Na4
data_[Na8Cu12F38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [9.2441] _cell_length_b [9.2441] _cell_length_c [9.2441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [197] _chemical_formula_structural [Na4Cu6F19] _chemical_formula_sum '[Na8 Cu12 F38]' _cell_volume [789.9375] _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 8 0.1412 0.1412 0.1412 1 Cu Cu1 12 0.0000 0.1578 0.5000 1 F F2 24 0.0121 0.2880 0.3360 1 F F3 12 0.0000 0.0000 0.3525 1 F F4 2 0.0000 0.0000 0.0000 1 ]
agm002242497
ScSiSr
data_[Sr4Sc4Si4] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.0422] _cell_length_b [4.6591] _cell_length_c [8.3690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrScSi] _chemical_formula_sum '[Sr4 Sc4 Si4]' _cell_volume [313.5826] _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 0.0173 0.2500 0.3296 1 Sc Sc1 4 0.1363 0.2500 0.9309 1 Si Si2 4 0.2059 0.7500 0.1110 1 ]
agm005173816
Ho2Se5TbTm
data_[Tb1Ho2Tm1Se5] 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 Tm 1.2500 1.7500 1.0950 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0888] _cell_length_b [5.0888] _cell_length_c [10.7114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbHo2TmSe5] _chemical_formula_sum '[Tb1 Ho2 Tm1 Se5]' _cell_volume [277.3858] _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 Ho Ho1 2 0.5000 0.5000 0.3408 1 Tm Tm2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.0000 0.2484 1 Se Se4 2 0.0000 0.5000 0.5000 1 Se Se5 1 0.5000 0.5000 0.0000 1 ]
agm003725400
NdTb3Te
data_[Tb6Nd2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8816] _cell_length_b [5.7271] _cell_length_c [9.5226] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9120] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tb3NdTe] _chemical_formula_sum '[Tb6 Nd2 Te2]' _cell_volume [305.2164] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.1439 0.7500 0.3174 1 Tb Tb1 2 0.3316 0.7500 0.6870 1 Tb Tb2 2 0.4899 0.7500 0.0904 1 Nd Nd3 2 0.0980 0.2500 0.0848 1 Te Te4 2 0.2598 0.2500 0.4994 1 ]
agm005082360
BaCeIO6
data_[Ba1Ce1I1O6] 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 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [5.8159] _cell_length_b [5.8159] _cell_length_c [5.6029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [BaCeIO6] _chemical_formula_sum '[Ba1 Ce1 I1 O6]' _cell_volume [164.1258] _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 0.6667 0.3333 0.0000 1 Ce Ce1 1 0.0000 0.0000 0.5000 1 I I2 1 0.3333 0.6667 0.5000 1 O O3 6 0.0621 0.3697 0.6995 1 ]
oqmd-4130085
KU
data_[K4U4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 U 1.3800 1.7500 0.9913 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.1335] _cell_length_b [8.1335] _cell_length_c [8.1335] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KU] _chemical_formula_sum '[K4 U4]' _cell_volume [538.0657] _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 U U1 4 0.2500 0.2500 0.7500 1 ]
agm001475594
Ba2CrGaY
data_[Ba2Y1Cr1Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Y 1.2200 1.8000 1.0400 Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3437] _cell_length_b [6.3437] _cell_length_c [5.7645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ba2YCrGa] _chemical_formula_sum '[Ba2 Y1 Cr1 Ga1]' _cell_volume [231.9759] _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 0.0000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 Ga Ga3 1 0.0000 0.0000 0.0000 1 ]
agm003316154
C2Pb2Pm5
data_[Pm5Pb2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0480] _cell_length_b [5.0480] _cell_length_c [9.7389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Pm5(PbC)2] _chemical_formula_sum '[Pm5 Pb2 C2]' _cell_volume [248.1655] _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 [ Pm Pm0 4 0.0000 0.5000 0.2175 1 Pm Pm1 1 0.5000 0.5000 0.5000 1 Pb Pb2 1 0.0000 0.0000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.5000 1 C C4 2 0.5000 0.5000 0.2553 1 ]
agm005503632
In2W
data_[In6W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.4781] _cell_length_b [8.4781] _cell_length_c [2.9648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [In2W] _chemical_formula_sum '[In6 W3]' _cell_volume [184.5573] _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 [ In In0 3 0.0000 0.2862 0.0000 1 In In1 3 0.0000 0.6105 0.5000 1 W W2 2 0.3333 0.6667 0.0000 1 W W3 1 0.0000 0.0000 0.5000 1 ]
agm2000063626
BeNiTe2
data_[Be1Ni1Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [3.6033] _cell_length_b [3.6033] _cell_length_c [18.5123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [BeNiTe2] _chemical_formula_sum '[Be1 Ni1 Te2]' _cell_volume [240.3585] _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 [ Be Be0 1 0.0000 0.0000 0.5000 1 Ni Ni1 1 0.5000 0.5000 0.5000 1 Te Te2 2 0.0000 0.5000 0.4051 1 ]
agm001290134
AcGeInNd
data_[Ac4Nd4In4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.8085] _cell_length_b [7.8085] _cell_length_c [7.8085] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcNdInGe] _chemical_formula_sum '[Ac4 Nd4 In4 Ge4]' _cell_volume [476.1125] _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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Nd Nd1 4 0.0000 0.0000 0.5000 1 In In2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm006187222
LaV4
data_[La1V4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5618] _cell_length_b [4.5618] _cell_length_c [4.5618] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaV4] _chemical_formula_sum '[La1 V4]' _cell_volume [94.9342] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1 V V1 3 0.0000 0.5000 0.5000 1 V V2 1 0.0000 0.0000 0.0000 1 ]
oqmd-6915197
BMo5
data_[B1Mo5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.8984] _cell_length_b [4.8984] _cell_length_c [4.9134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [BMo5] _chemical_formula_sum '[B1 Mo5]' _cell_volume [102.0969] _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 [ B B0 1 0.0000 0.0000 0.0000 1 Mo Mo1 3 0.0000 0.5000 0.5000 1 Mo Mo2 2 0.3333 0.6667 0.0000 1 ]
mp-1176362
C2Fe2Li3Na3O14P2
data_[Na6Li6Fe4P4C4O28] 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 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [6.6425] _cell_length_b [8.7369] _cell_length_c [10.2423] _cell_angle_alpha [92.4657] _cell_angle_beta [90.4062] _cell_angle_gamma [91.3035] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Na3Li3Fe2P2(CO7)2] _chemical_formula_sum '[Na6 Li6 Fe4 P4 C4 O28]' _cell_volume [593.6874] _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 1 0.2450 0.9160 0.3807 1 Na Na1 1 0.4995 0.7377 0.1228 1 Na Na2 1 0.5007 0.7426 0.6304 1 Na Na3 1 0.5014 0.2583 0.8742 1 Na Na4 1 0.5029 0.2582 0.3732 1 Na Na5 1 0.9987 0.7399 0.1238 1 Li Li6 1 0.0270 0.7193 0.6173 1 Li Li7 1 0.2268 0.9186 0.8746 1 Li Li8 1 0.7665 0.0947 0.1239 1 Li Li9 1 0.7778 0.0894 0.6277 1 Li Li10 1 0.9798 0.2758 0.3801 1 Li Li11 1 0.9839 0.2713 0.8799 1 Fe Fe12 1 0.2425 0.3449 0.1057 1 Fe Fe13 1 0.2436 0.3455 0.6096 1 Fe Fe14 1 0.7529 0.6489 0.3937 1 Fe Fe15 1 0.7538 0.6510 0.8865 1 P P16 1 0.2416 0.5919 0.8499 1 P P17 1 0.2448 0.5805 0.3556 1 P P18 1 0.7513 0.4051 0.1432 1 P P19 1 0.7576 0.4095 0.6475 1 C C20 1 0.2360 0.0498 0.6460 1 C C21 1 0.2466 0.0504 0.1344 1 C C22 1 0.7607 0.9562 0.3628 1 C C23 1 0.7618 0.9577 0.8622 1 O O24 1 0.0668 0.6828 0.4036 1 O O25 1 0.0676 0.6982 0.8959 1 O O26 1 0.2248 0.9028 0.6601 1 O O27 1 0.2285 0.5690 0.6975 1 O O28 1 0.2311 0.4202 0.4137 1 O O29 1 0.2313 0.4333 0.9120 1 O O30 1 0.2337 0.1430 0.7483 1 O O31 1 0.2366 0.1487 0.2337 1 O O32 1 0.2414 0.5626 0.2037 1 O O33 1 0.2448 0.0991 0.0160 1 O O34 1 0.2496 0.1068 0.5312 1 O O35 1 0.2572 0.9063 0.1542 1 O O36 1 0.4392 0.6831 0.8879 1 O O37 1 0.4405 0.6711 0.4002 1 O O38 1 0.5573 0.3064 0.1114 1 O O39 1 0.5577 0.3215 0.6111 1 O O40 1 0.7458 0.5617 0.0789 1 O O41 1 0.7510 0.9190 0.4842 1 O O42 1 0.7549 0.8476 0.2706 1 O O43 1 0.7551 0.8508 0.7692 1 O O44 1 0.7558 0.9196 0.9839 1 O O45 1 0.7702 0.5703 0.5887 1 O O46 1 0.7741 0.4297 0.2948 1 O O47 1 0.7745 0.0994 0.8304 1 O O48 1 0.7757 0.0974 0.3300 1 O O49 1 0.7777 0.4290 0.7994 1 O O50 1 0.9268 0.3044 0.0898 1 O O51 1 0.9273 0.3029 0.5941 1 ]
agm004863652
BiIn4PbTl2
data_[Tl2In4Bi1Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0465] _cell_length_b [5.0465] _cell_length_c [9.3012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Tl2In4BiPb] _chemical_formula_sum '[Tl2 In4 Bi1 Pb1]' _cell_volume [236.8784] _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 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 In In2 4 0.0000 0.5000 0.2493 1 Bi Bi3 1 0.5000 0.5000 0.0000 1 Pb Pb4 1 0.0000 0.0000 0.5000 1 ]
agm002906438
La2PbZr
data_[La8Zr4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.8963] _cell_length_b [8.8963] _cell_length_c [6.2797] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [La2ZrPb] _chemical_formula_sum '[La8 Zr4 Pb4]' _cell_volume [497.0035] _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 8 0.2489 0.2500 0.1250 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 ]
agm001402511
AcCoDyRh
data_[Ac4Dy4Co4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Dy 1.2200 1.7500 1.1310 Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0850] _cell_length_b [7.0850] _cell_length_c [7.0850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcDyCoRh] _chemical_formula_sum '[Ac4 Dy4 Co4 Rh4]' _cell_volume [355.6440] _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 [ Ac Ac0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.7500 1 Rh Rh3 4 0.2500 0.2500 0.2500 1 ]
oqmd-9863715
H2Mn3O16P4Sr2
data_[Sr4Mn6P8H4O32] 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 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8079] _cell_length_b [8.7143] _cell_length_c [9.6021] _cell_angle_alpha [90.0000] _cell_angle_beta [101.4411] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2Mn3P4(HO8)2] _chemical_formula_sum '[Sr4 Mn6 P8 H4 O32]' _cell_volume [640.3532] _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 0.0713 0.0234 0.2317 1 Mn Mn1 4 0.3942 0.6444 0.4062 1 Mn Mn2 2 0.5000 0.0000 0.5000 1 P P3 4 0.1491 0.7156 0.0621 1 P P4 4 0.3539 0.2037 0.7682 1 H H5 4 0.1060 0.1587 0.5751 1 O O6 4 0.0467 0.1565 0.4660 1 O O7 4 0.1507 0.6140 0.5152 1 O O8 4 0.1529 0.1730 0.7232 1 O O9 4 0.2023 0.6948 0.2230 1 O O10 4 0.2566 0.6240 0.9732 1 O O11 4 0.3790 0.1262 0.3113 1 O O12 4 0.4324 0.0953 0.8919 1 O O13 4 0.4374 0.1778 0.6372 1 ]
agm004220695
IrOs2P
data_[P3Ir3Os6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ir 2.2000 1.3500 0.7650 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8065] _cell_length_b [2.8065] _cell_length_c [24.3192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [PIrOs2] _chemical_formula_sum '[P3 Ir3 Os6]' _cell_volume [165.8816] _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 [ P P0 3 -0.0000 -0.0000 0.5000 1 Os Os1 6 0.0000 0.0000 0.2416 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 ]
agm002747634
BiSbV2
data_[V8Bi4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.7142] _cell_length_b [6.7142] _cell_length_c [6.7142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V2BiSb] _chemical_formula_sum '[V8 Bi4 Sb4]' _cell_volume [302.6802] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.2500 0.2500 0.2500 1 Bi Bi1 4 0.0000 0.0000 0.5000 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
agm001381785
AcLiOsPr
data_[Li4Ac4Pr4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3670] _cell_length_b [7.3670] _cell_length_c [7.3670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiAcPrOs] _chemical_formula_sum '[Li4 Ac4 Pr4 Os4]' _cell_volume [399.8295] _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 0.0000 1 Ac Ac1 4 0.2500 0.2500 0.7500 1 Pr Pr2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
agm002603316
Au3OsSi
data_[Si1Os1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0066] _cell_length_b [5.0066] _cell_length_c [5.0066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SiOsAu3] _chemical_formula_sum '[Si1 Os1 Au3]' _cell_volume [125.4987] _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 0.5000 0.5000 0.5000 1 Os Os1 1 0.0000 0.0000 0.0000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
agm001968808
AcHo2P
data_[Ac3Ho6P3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7994] _cell_length_b [3.7994] _cell_length_c [31.6854] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [AcHo2P] _chemical_formula_sum '[Ac3 Ho6 P3]' _cell_volume [396.1061] _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 [ Ac Ac0 3 0.0000 0.0000 0.0000 1 Ho Ho1 6 0.0000 0.0000 0.1164 1 P P2 3 -0.0000 -0.0000 0.5000 1 ]
agm001381556
GdInLiSm
data_[Li4Sm4Gd4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sm 1.1700 1.8500 1.2290 Gd 1.2000 1.8000 1.0750 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5614] _cell_length_b [7.5614] _cell_length_c [7.5614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiSmGdIn] _chemical_formula_sum '[Li4 Sm4 Gd4 In4]' _cell_volume [432.3237] _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 Sm Sm1 4 0.2500 0.2500 0.2500 1 Gd Gd2 4 0.2500 0.2500 0.7500 1 In In3 4 0.0000 0.0000 0.0000 1 ]
agm003311938
Ho2Tc2Tm3
data_[Ho4Tm6Tc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4748] _cell_length_b [3.9810] _cell_length_c [8.2715] _cell_angle_alpha [90.0000] _cell_angle_beta [111.7645] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho2Tm3Tc2] _chemical_formula_sum '[Ho4 Tm6 Tc4]' _cell_volume [350.9148] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1637 0.0000 0.8145 1 Tm Tm1 4 0.1258 0.5000 0.4295 1 Tm Tm2 2 0.0000 0.5000 0.0000 1 Tc Tc3 4 0.1690 0.0000 0.2119 1 ]
agm005014024
InNNd2Tb
data_[Tb1Nd2In1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0434] _cell_length_b [5.0434] _cell_length_c [4.8541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbNd2InN] _chemical_formula_sum '[Tb1 Nd2 In1 N1]' _cell_volume [123.4657] _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 0.5000 1 Nd Nd1 2 0.0000 0.5000 0.0000 1 In In2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.0000 1 ]
agm001249156
CeFeRh2
data_[Ce1Fe1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Fe 1.8300 1.4000 0.8525 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2305] _cell_length_b [4.2305] _cell_length_c [3.7430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CeFeRh2] _chemical_formula_sum '[Ce1 Fe1 Rh2]' _cell_volume [66.9908] _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 [ Ce Ce0 1 0.5000 0.5000 0.5000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 Rh Rh2 2 0.0000 0.5000 0.0000 1 ]
oqmd-4948729
CdSnTe3Tm
data_[Tm4Cd4Sn4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.3703] _cell_length_b [14.6849] _cell_length_c [11.1576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TmCdSnTe3] _chemical_formula_sum '[Tm4 Cd4 Sn4 Te12]' _cell_volume [716.0689] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.5000 0.0000 1 Cd Cd1 4 0.0000 0.0260 0.7500 1 Sn Sn2 4 0.0000 0.2908 0.2500 1 Te Te3 8 0.0000 0.1455 0.5440 1 Te Te4 4 0.0000 0.3982 0.7500 1 ]