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agm001271099
HgPdSc
data_[Sc1Hg1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Hg 2.0000 1.5000 1.2450 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [4.6865] _cell_length_b [4.6865] _cell_length_c [3.0762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [ScHgPd] _chemical_formula_sum '[Sc1 Hg1 Pd1]' _cell_volume [58.5119] _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 1 0.6667 0.3333 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.3333 0.6667 0.5000 1 ]
agm005556294
Fe2Pa2Zr3
data_[Zr6Pa4Fe4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pa 1.5000 1.8000 1.0400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7571] _cell_length_b [3.3920] _cell_length_c [8.3881] _cell_angle_alpha [90.0000] _cell_angle_beta [110.2799] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr3(PaFe)2] _chemical_formula_sum '[Zr6 Pa4 Fe4]' _cell_volume [287.0897] _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 4 0.1177 0.5000 0.4357 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Pa Pa2 4 0.1711 0.0000 0.8080 1 Fe Fe3 4 0.1788 0.0000 0.2201 1 ]
agm004526818
Cs2In3Sn4Zn
data_[Cs2Zn1In3Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [5.2069] _cell_length_b [5.2069] _cell_length_c [12.0800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Cs2ZnIn3Sn4] _chemical_formula_sum '[Cs2 Zn1 In3 Sn4]' _cell_volume [327.5159] _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 2 0.0000 0.5000 0.7428 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 In In2 2 0.0000 0.5000 0.1334 1 In In3 1 0.0000 0.0000 0.5000 1 Sn Sn4 2 0.0000 0.5000 0.3794 1 Sn Sn5 1 0.0000 0.0000 0.0000 1 Sn Sn6 1 0.5000 0.5000 0.0000 1 ]
agm003465894
Er5La2Y
data_[La4Y2Er10] 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 [Pbam] _cell_length_a [7.1452] _cell_length_b [14.2851] _cell_length_c [5.0840] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [La2YEr5] _chemical_formula_sum '[La4 Y2 Er10]' _cell_volume [518.9295] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2482 0.1255 0.5000 1 Y Y1 2 0.0000 0.5000 0.0000 1 Er Er2 4 0.0012 0.7507 0.0000 1 Er Er3 4 0.2495 0.3746 0.5000 1 Er Er4 2 0.0000 0.0000 0.0000 1 ]
agm004012916
KMoSi2
data_[K1Si2Mo1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3447] _cell_length_b [4.3447] _cell_length_c [4.1219] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KSi2Mo] _chemical_formula_sum '[K1 Si2 Mo1]' _cell_volume [77.8076] _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 0.5000 0.5000 0.5000 1 Si Si1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 ]
agm005847333
C2PaTm2
data_[Tm6Pa3C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Pa 1.5000 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.5621] _cell_length_b [3.5621] _cell_length_c [27.0634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Tm2PaC2] _chemical_formula_sum '[Tm6 Pa3 C6]' _cell_volume [297.3832] _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 [ Tm Tm0 6 0.0000 0.0000 0.7702 1 Pa Pa1 3 0.0000 0.0000 0.0000 1 C C2 6 0.0000 0.0000 0.3878 1 ]
agm005732184
BaI5Pu
data_[Ba4Pu4I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pu 1.2800 1.7500 0.9675 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.3710] _cell_length_b [22.3238] _cell_length_c [7.9127] _cell_angle_alpha [90.0000] _cell_angle_beta [93.3750] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaPuI5] _chemical_formula_sum '[Ba4 Pu4 I20]' _cell_volume [1123.4319] _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 0.3256 0.7500 1 Pu Pu1 4 0.0000 0.0763 0.7500 1 I I2 8 0.0061 0.8089 0.9970 1 I I3 8 0.2444 0.0344 0.1008 1 I I4 4 0.0000 0.3726 0.2500 1 ]
agm005759705
InO3Sb
data_[In4Sb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.2015] _cell_length_b [11.0349] _cell_length_c [8.2552] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [InSbO3] _chemical_formula_sum '[In4 Sb4 O12]' _cell_volume [291.6412] _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 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.2613 0.2500 1 O O2 8 0.0000 0.3720 0.0533 1 O O3 4 0.0000 0.0760 0.2500 1 ]
agm005458541
IrK4Tc
data_[K16Tc4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tc 1.9000 1.3500 0.7417 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.9923] _cell_length_b [8.9923] _cell_length_c [8.9923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [K4TcIr] _chemical_formula_sum '[K16 Tc4 Ir4]' _cell_volume [727.1338] _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 16 0.1261 0.1261 0.6261 1 Tc Tc1 4 0.2500 0.2500 0.2500 1 Ir Ir2 4 0.0000 0.0000 0.0000 1 ]
agm005530549
Ho2Tl3
data_[Ho4Tl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/m] _cell_length_a [7.7322] _cell_length_b [7.7322] _cell_length_c [4.5402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [83] _chemical_formula_structural [Ho2Tl3] _chemical_formula_sum '[Ho4 Tl6]' _cell_volume [271.4489] _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 0.1282 0.6951 0.5000 1 Tl Tl1 4 0.1804 0.3945 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.0000 1 Tl Tl3 1 0.5000 0.5000 0.5000 1 ]
agm004841391
DyP4ScTm2
data_[Dy1Tm2Sc1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7832] _cell_length_b [3.9212] _cell_length_c [6.7871] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4688] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [DyTm2ScP4] _chemical_formula_sum '[Dy1 Tm2 Sc1 P4]' _cell_volume [170.2042] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 1 0.5000 0.5000 0.0000 1 Tm Tm1 1 0.0000 0.5000 0.5000 1 Tm Tm2 1 0.5000 0.0000 0.5000 1 Sc Sc3 1 0.0000 0.0000 0.0000 1 P P4 2 0.2415 0.5000 0.2440 1 P P5 2 0.2438 0.0000 0.7511 1 ]
agm004111648
MnRh2Se
data_[Mn3Rh6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.9688] _cell_length_b [2.9688] _cell_length_c [23.9031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [MnRh2Se] _chemical_formula_sum '[Mn3 Rh6 Se3]' _cell_volume [182.4555] _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 [ Mn Mn0 3 0.0000 0.0000 0.2493 1 Rh Rh1 3 0.0000 0.0000 0.7545 1 Rh Rh2 3 0.0000 0.0000 0.9953 1 Se Se3 3 0.0000 0.0000 0.5009 1 ]
agm003823882
Ag2PtZn
data_[Zn2Ag4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9475] _cell_length_b [3.9475] _cell_length_c [8.3900] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZnAg2Pt] _chemical_formula_sum '[Zn2 Ag4 Pt2]' _cell_volume [130.7418] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.0000 0.5000 0.2500 1 Pt Pt2 2 0.0000 0.0000 0.5000 1 ]
agm004404552
Cr2FeTc
data_[Cr2Fe1Tc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.5104] _cell_length_b [4.1338] _cell_length_c [4.8562] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6319] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Cr2FeTc] _chemical_formula_sum '[Cr2 Fe1 Tc1]' _cell_volume [49.6856] _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 0.2333 0.0000 0.2389 1 Fe Fe1 1 0.5000 0.5000 0.0000 1 Tc Tc2 1 0.0000 0.5000 0.5000 1 ]
agm2000040467
RuSe3
data_[Ru4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [7.5934] _cell_length_b [7.7476] _cell_length_c [18.2807] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [RuSe3] _chemical_formula_sum '[Ru4 Se12]' _cell_volume [1075.4649] _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 [ Ru Ru0 4 0.1773 0.2951 0.5013 1 Se Se1 4 0.4171 0.1716 0.4183 1 Se Se2 4 0.4326 0.2603 0.5889 1 Se Se3 2 0.1672 0.0000 0.5725 1 Se Se4 2 0.2788 0.5000 0.4105 1 ]
mp-1206669
ORb
data_[Rb4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.9574] _cell_length_b [10.5341] _cell_length_c [4.2396] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Rb2O2] _chemical_formula_sum '[Rb4 O4]' _cell_volume [176.7363] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.3728 0.2500 1 O O1 4 0.0000 0.0795 0.2500 1 ]
agm002122854
AuIn2P
data_[In2P1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [4.1754] _cell_length_b [4.2723] _cell_length_c [5.5786] _cell_angle_alpha [102.6634] _cell_angle_beta [96.6560] _cell_angle_gamma [101.3387] _symmetry_Int_Tables_number [1] _chemical_formula_structural [In2PAu] _chemical_formula_sum '[In2 P1 Au1]' _cell_volume [93.8738] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.1894 0.8422 0.2323 1 In In1 1 0.5746 0.2453 0.8277 1 P P2 1 0.9641 0.8325 0.7480 1 Au Au3 1 0.6416 0.4447 0.3544 1 ]
agm004996845
BeCaN2Tm
data_[Ca2Tm2Be2N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tm 1.2500 1.7500 1.0950 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pccm] _cell_length_a [5.0429] _cell_length_b [5.0718] _cell_length_c [6.4494] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [49] _chemical_formula_structural [CaTmBeN2] _chemical_formula_sum '[Ca2 Tm2 Be2 N4]' _cell_volume [164.9556] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.5000 0.0000 0.2500 1 Tm Tm1 2 0.0000 0.5000 0.2500 1 Be Be2 2 0.0000 0.0000 0.0000 1 N N3 4 0.1920 0.2392 0.0000 1 ]
agm006087085
BrCl4Cs5
data_[Cs10Br2Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Br 2.9600 1.1500 0.8825 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [11.2734] _cell_length_b [11.2734] _cell_length_c [7.1395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Cs5BrCl4] _chemical_formula_sum '[Cs10 Br2 Cl8]' _cell_volume [907.3474] _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 8 0.1049 0.3089 0.0000 1 Cs Cs1 2 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 Cl Cl3 8 0.1027 0.3004 0.5000 1 ]
agm005917992
Al4PtRu3
data_[Al4Ru3Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.0748] _cell_length_b [4.2208] _cell_length_c [8.4700] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Al4Ru3Pt] _chemical_formula_sum '[Al4 Ru3 Pt1]' _cell_volume [109.9233] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.2588 1 Al Al1 1 0.0000 0.0000 0.0000 1 Al Al2 1 0.0000 0.0000 0.5000 1 Ru Ru3 2 0.5000 0.0000 0.2447 1 Ru Ru4 1 0.5000 0.5000 0.5000 1 Pt Pt5 1 0.5000 0.5000 0.0000 1 ]
agm005034208
PrScSe3Tb
data_[Tb2Pr2Sc2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pr 1.1300 1.8500 1.0600 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.4498] _cell_length_b [4.0878] _cell_length_c [9.2883] _cell_angle_alpha [90.0000] _cell_angle_beta [104.0655] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbPrScSe3] _chemical_formula_sum '[Tb2 Pr2 Sc2 Se6]' _cell_volume [311.2045] _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 0.3443 0.2500 0.8560 1 Pr Pr1 2 0.1800 0.7500 0.2193 1 Sc Sc2 2 0.1008 0.7500 0.5980 1 Se Se3 2 0.1020 0.7500 0.8824 1 Se Se4 2 0.2395 0.2500 0.4923 1 Se Se5 2 0.4316 0.2500 0.1787 1 ]
agm003021288
Cd2Hg2Sr
data_[Sr2Cd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.4266] _cell_length_b [8.4266] _cell_length_c [3.9809] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr(CdHg)2] _chemical_formula_sum '[Sr2 Cd4 Hg4]' _cell_volume [282.6758] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Cd Cd1 4 0.1664 0.6664 0.5000 1 Hg Hg2 4 0.1305 0.3695 0.0000 1 ]
agm003459796
CaIr2La4
data_[Ca4La16Ir8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.9104] _cell_length_b [11.7410] _cell_length_c [8.5450] _cell_angle_alpha [90.0000] _cell_angle_beta [118.0007] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ca(La2Ir)2] _chemical_formula_sum '[Ca4 La16 Ir8]' _cell_volume [966.4799] _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 0.4788 0.2500 1 La La1 8 0.0089 0.2385 0.0145 1 La La2 8 0.1982 0.0205 0.3627 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 Ir Ir4 4 0.2500 0.2500 0.5000 1 ]
agm002473488
CrF3Pd
data_[Cr1Pd1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pd 2.2000 1.4000 0.8462 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0641] _cell_length_b [4.0641] _cell_length_c [4.0641] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrPdF3] _chemical_formula_sum '[Cr1 Pd1 F3]' _cell_volume [67.1275] _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 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
agm002294578
NbRh2Sn2
data_[Nb2Sn4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0403] _cell_length_b [4.0403] _cell_length_c [11.8897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nb(SnRh)2] _chemical_formula_sum '[Nb2 Sn4 Rh4]' _cell_volume [194.0906] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 2 0.0000 0.0000 0.0000 1 Sn Sn1 4 0.0000 0.0000 0.3854 1 Rh Rh2 4 0.0000 0.5000 0.2500 1 ]
mp-1194920
AsHNa4O5
data_[Na16As4H4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1127] _cell_length_b [7.5277] _cell_length_c [8.3915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Na4AsHO5] _chemical_formula_sum '[Na16 As4 H4 O20]' _cell_volume [575.6386] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.1293 0.0135 0.3476 1 Na Na1 4 0.0000 0.0000 0.0000 1 Na Na2 4 0.1299 0.7500 0.7345 1 As As3 4 0.1375 0.2500 0.6501 1 H H4 4 0.1575 0.2500 0.0509 1 O O5 8 0.1305 0.0624 0.7674 1 O O6 4 0.0171 0.7500 0.4723 1 O O7 4 0.1131 0.2500 0.1564 1 O O8 4 0.2101 0.7500 0.0284 1 ]
agm003845479
CdIr2W
data_[Cd3Ir6W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ir 2.2000 1.3500 0.7650 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8518] _cell_length_b [2.8518] _cell_length_c [27.6096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CdIr2W] _chemical_formula_sum '[Cd3 Ir6 W3]' _cell_volume [194.4611] _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 [ Cd Cd0 3 -0.0000 -0.0000 0.5000 1 Ir Ir1 6 0.0000 0.0000 0.2564 1 W W2 3 0.0000 0.0000 0.0000 1 ]
oqmd-8723456
O6ReSr2Ti
data_[Sr8Ti4Re4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.8907] _cell_length_b [7.8907] _cell_length_c [7.8907] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Sr2TiReO6] _chemical_formula_sum '[Sr8 Ti4 Re4 O24]' _cell_volume [491.2939] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.5000 1 Re Re2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2501 1 ]
agm002149641
CuFe2Ta
data_[Ta4Fe8Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8921] _cell_length_b [5.8921] _cell_length_c [5.8921] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaFe2Cu] _chemical_formula_sum '[Ta4 Fe8 Cu4]' _cell_volume [204.5572] _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 [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Fe Fe1 8 0.2500 0.2500 0.2500 1 Cu Cu2 4 0.0000 0.0000 0.5000 1 ]
agm002442096
Au3CaSb
data_[Ca1Sb1Au3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sb 2.0500 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2799] _cell_length_b [5.2799] _cell_length_c [5.2799] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaSbAu3] _chemical_formula_sum '[Ca1 Sb1 Au3]' _cell_volume [147.1890] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 Au Au2 3 0.0000 0.0000 0.5000 1 ]
agm004243018
AsTaY2
data_[Y4Ta2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ta 1.5000 1.4500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2451] _cell_length_b [4.0831] _cell_length_c [11.1033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Y2TaAs] _chemical_formula_sum '[Y4 Ta2 As2]' _cell_volume [192.4565] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.0000 0.0000 0.0221 1 Y Y1 2 0.5000 0.0000 0.7283 1 Ta Ta2 2 0.5000 0.0000 0.4461 1 As As3 2 0.0000 0.0000 0.3039 1 ]
oqmd-3313975
CdHgNiSb
data_[Cd4Ni4Hg4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ni 1.9100 1.3500 0.7400 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.8890] _cell_length_b [6.8890] _cell_length_c [6.8890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdNiHgSb] _chemical_formula_sum '[Cd4 Ni4 Hg4 Sb4]' _cell_volume [326.9427] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Ni Ni1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 Sb Sb3 4 0.2500 0.2500 0.2500 1 ]
agm005205590
GaPmPtTm
data_[Pm2Tm2Ga2Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Tm 1.2500 1.7500 1.0950 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.3641] _cell_length_b [3.8220] _cell_length_c [11.1930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [PmTmGaPt] _chemical_formula_sum '[Pm2 Tm2 Ga2 Pt2]' _cell_volume [186.6969] _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 2 0.0000 0.0000 0.1479 1 Tm Tm1 2 0.5000 0.0000 0.8617 1 Ga Ga2 2 0.5000 0.0000 0.5712 1 Pt Pt3 2 0.0000 0.0000 0.4192 1 ]
agm005892691
GaSi2Sm2
data_[Sm4Ga2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ga 1.8100 1.3000 0.7600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.0682] _cell_length_b [4.0257] _cell_length_c [13.3189] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Sm2GaSi2] _chemical_formula_sum '[Sm4 Ga2 Si4]' _cell_volume [218.1320] _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 0.6858 1 Sm Sm1 2 0.0000 0.0000 0.9308 1 Ga Ga2 2 0.5000 0.0000 0.1111 1 Si Si3 2 0.5000 0.0000 0.3108 1 Si Si4 2 0.5000 0.0000 0.5037 1 ]
agm002672585
ClFZr2
data_[Zr8Cl4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cl 3.1600 1.0000 0.7800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4065] _cell_length_b [6.4065] _cell_length_c [6.4065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2ClF] _chemical_formula_sum '[Zr8 Cl4 F4]' _cell_volume [262.9492] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2500 0.2500 0.2500 1 Cl Cl1 4 0.0000 0.0000 0.5000 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm005794748
Ga2LiY3
data_[Li2Y6Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Y 1.2200 1.8000 1.0400 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.0883] _cell_length_b [5.0883] _cell_length_c [12.5217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiY3Ga2] _chemical_formula_sum '[Li2 Y6 Ga4]' _cell_volume [280.7601] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.6731 1 Y Y1 2 0.0000 0.0000 0.2436 1 Y Y2 2 0.3333 0.6667 0.4179 1 Y Y3 2 0.3333 0.6667 0.9214 1 Ga Ga4 2 0.3333 0.6667 0.1796 1 Ga Ga5 1 0.0000 0.0000 0.0000 1 Ga Ga6 1 0.0000 0.0000 0.5000 1 ]
agm004313899
AlCoIr2
data_[Al2Co2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.8464] _cell_length_b [4.5113] _cell_length_c [8.5980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [AlCoIr2] _chemical_formula_sum '[Al2 Co2 Ir4]' _cell_volume [110.4063] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 2 0.0000 0.5000 0.5000 1 Co Co1 2 0.0000 0.5000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.2355 1 ]
agm001951935
Ga2IrRb
data_[Rb3Ga6Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.3401] _cell_length_b [4.3401] _cell_length_c [19.1919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [RbGa2Ir] _chemical_formula_sum '[Rb3 Ga6 Ir3]' _cell_volume [313.0676] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 3 -0.0000 -0.0000 0.5000 1 Ga Ga1 6 0.0000 0.0000 0.3065 1 Ir Ir2 3 0.0000 0.0000 0.0000 1 ]
agm006065783
LaNd12Pm5
data_[La2Pm10Nd24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Nd 1.1400 1.8500 1.2765 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.6655] _cell_length_b [17.8377] _cell_length_c [6.1184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0907] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LaPm5Nd12] _chemical_formula_sum '[La2 Pm10 Nd24]' _cell_volume [1273.1609] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.1707 0.5000 1 Pm Pm2 4 0.0000 0.3271 0.0000 1 Pm Pm3 2 0.0000 0.5000 0.5000 1 Nd Nd4 8 0.1781 0.3345 0.5573 1 Nd Nd5 8 0.1806 0.1655 0.9420 1 Nd Nd6 4 0.1674 0.5000 0.9616 1 Nd Nd7 4 0.1725 0.0000 0.5394 1 ]
mp-1199354
C4H20N4O12PtZn
data_[Zn2H40Pt2C8N8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 H 2.2000 0.2500 0.0000 Pt 2.2800 1.3500 0.8050 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I222] _cell_length_a [7.2351] _cell_length_b [7.5403] _cell_length_c [15.0892] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [23] _chemical_formula_structural [ZnH20PtC4(NO3)4] _chemical_formula_sum '[Zn2 H40 Pt2 C8 N8 O24]' _cell_volume [823.1943] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.0000 1 H H1 8 0.0004 0.1442 0.9457 1 H H2 8 0.0028 0.3599 0.3420 1 H H3 8 0.1074 0.2198 0.5917 1 H H4 8 0.1097 0.0009 0.1884 1 H H5 8 0.1205 0.2244 0.4075 1 Pt Pt6 2 0.0000 0.5000 0.5000 1 C C7 8 0.1085 0.4992 0.8178 1 N N8 8 0.0043 0.3035 0.4044 1 O O9 8 0.1852 0.4982 0.7430 1 O O10 8 0.1900 0.4990 0.8932 1 O O11 4 0.0000 0.0000 0.1485 1 O O12 4 0.0000 0.2192 0.0000 1 ]
agm006082231
Pm4RuSn8
data_[Pm4Sn8Ru1] 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 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4888] _cell_length_b [4.5657] _cell_length_c [16.9310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Pm4Sn8Ru] _chemical_formula_sum '[Pm4 Sn8 Ru1]' _cell_volume [346.9928] _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 1 0.0000 0.0000 0.0934 1 Pm Pm1 1 0.0000 0.5000 0.6068 1 Pm Pm2 1 0.5000 0.0000 0.9001 1 Pm Pm3 1 0.5000 0.5000 0.3945 1 Sn Sn4 1 0.0000 0.0000 0.4604 1 Sn Sn5 1 0.0000 0.0000 0.7523 1 Sn Sn6 1 0.0000 0.5000 0.2318 1 Sn Sn7 1 0.0000 0.5000 0.9340 1 Sn Sn8 1 0.5000 0.0000 0.2307 1 Sn Sn9 1 0.5000 0.0000 0.5765 1 Sn Sn10 1 0.5000 0.5000 0.0587 1 Sn Sn11 1 0.5000 0.5000 0.7554 1 Ru Ru12 1 0.0000 0.0000 0.3082 1 ]
agm001840103
ErPuTl
data_[Er2Pu2Tl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pu 1.2800 1.7500 0.9675 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.4514] _cell_length_b [3.4514] _cell_length_c [14.1540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [ErPuTl] _chemical_formula_sum '[Er2 Pu2 Tl2]' _cell_volume [168.6073] _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 0.2758 1 Pu Pu1 2 0.0000 0.0000 0.9557 1 Tl Tl2 2 0.0000 0.0000 0.6185 1 ]
agm004732150
CrMn3Na4Te8
data_[Na12Mn9Cr3Te24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1425] _cell_length_b [8.1425] _cell_length_c [22.5836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Na4Mn3CrTe8] _chemical_formula_sum '[Na12 Mn9 Cr3 Te24]' _cell_volume [1296.7068] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 9 0.0000 0.5000 0.5000 1 Na Na1 3 -0.0000 -0.0000 0.5000 1 Mn Mn2 9 0.0000 0.5000 0.0000 1 Cr Cr3 3 -0.0000 -0.0000 0.0000 1 Te Te4 18 0.0049 0.5025 0.7338 1 Te Te5 6 0.0000 0.0000 0.2654 1 ]
agm003589538
AcIn12Pt4
data_[Ac2In24Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [9.6648] _cell_length_b [9.6648] _cell_length_c [9.6648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [Ac(In3Pt)4] _chemical_formula_sum '[Ac2 In24 Pt8]' _cell_volume [902.7627] _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 [ Ac Ac0 2 0.0000 0.0000 0.0000 1 In In1 24 0.0000 0.3398 0.1637 1 Pt Pt2 8 0.2500 0.2500 0.2500 1 ]
agm005898309
AcI5In2
data_[Ac4In8I20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [14.4794] _cell_length_b [10.0703] _cell_length_c [9.3349] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AcIn2I5] _chemical_formula_sum '[Ac4 In8 I20]' _cell_volume [1361.1272] _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 0.0042 0.7500 0.9133 1 In In1 8 0.1780 0.0131 0.4634 1 I I2 8 0.0860 0.0475 0.8314 1 I I3 4 0.0026 0.7500 0.5551 1 I I4 4 0.1872 0.7500 0.1302 1 I I5 4 0.2183 0.2500 0.1749 1 ]
agm002303306
AuCa2ErO6
data_[Ca8Er4Au4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Er 1.2400 1.7500 1.0300 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.2323] _cell_length_b [8.2323] _cell_length_c [8.2323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ca2ErAuO6] _chemical_formula_sum '[Ca8 Er4 Au4 O24]' _cell_volume [557.9029] _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 8 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.5000 1 Au Au2 4 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.0000 0.2407 1 ]
agm2000099098
Au3Bi2N3
data_[Bi4Au6N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [18.6181] _cell_length_b [8.2122] _cell_length_c [7.2149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Bi2(AuN)3] _chemical_formula_sum '[Bi4 Au6 N6]' _cell_volume [1103.1353] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 4 0.0960 0.1361 0.2093 1 Au Au1 4 0.0972 0.1865 0.7942 1 Au Au2 2 0.0000 0.0939 0.5102 1 N N3 4 0.0639 0.4501 0.8436 1 N N4 2 0.0000 0.4514 0.8438 1 ]
agm005212990
ErLaPbTe
data_[La3Er3Te3Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.5298] _cell_length_b [4.5298] _cell_length_c [22.0685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [LaErTePb] _chemical_formula_sum '[La3 Er3 Te3 Pb3]' _cell_volume [392.1527] _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 [ La La0 3 0.0000 0.0000 0.0529 1 Er Er1 3 0.0000 0.0000 0.5587 1 Te Te2 3 0.0000 0.0000 0.8113 1 Pb Pb3 3 0.0000 0.0000 0.3007 1 ]
oqmd-9409630
Ga4HoPm
data_[Pm1Ho1Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.2300] _cell_length_b [4.2300] _cell_length_c [8.3161] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [PmHoGa4] _chemical_formula_sum '[Pm1 Ho1 Ga4]' _cell_volume [128.8614] _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 1 0.0000 0.0000 0.5000 1 Ho Ho1 1 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.3333 0.6667 0.2431 1 ]
agm002761085
Cl2WY
data_[Y3W3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 W 2.3600 1.3500 0.7667 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.1560] _cell_length_b [3.1560] _cell_length_c [26.8894] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [YWCl2] _chemical_formula_sum '[Y3 W3 Cl6]' _cell_volume [231.9455] _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 3 -0.0000 -0.0000 0.5000 1 W W1 3 0.0000 0.0000 0.0000 1 Cl Cl2 6 0.0000 0.0000 0.0897 1 ]
agm003692700
Er12PbPd6
data_[Er36Pd18Pb3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.0591] _cell_length_b [14.0591] _cell_length_c [8.9076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Er12Pd6Pb] _chemical_formula_sum '[Er36 Pd18 Pb3]' _cell_volume [1524.7794] _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 [ Er Er0 18 0.0395 0.7841 0.9267 1 Er Er1 18 0.0589 0.8813 0.3260 1 Pd Pd2 18 0.0718 0.5713 0.2814 1 Pb Pb3 3 0.0000 0.0000 0.0000 1 ]
agm001276827
HgMnO
data_[Mn1Hg1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6m2] _cell_length_a [3.4732] _cell_length_b [3.4732] _cell_length_c [5.9883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [187] _chemical_formula_structural [MnHgO] _chemical_formula_sum '[Mn1 Hg1 O1]' _cell_volume [62.5606] _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 1 0.6667 0.3333 0.0000 1 Hg Hg1 1 0.0000 0.0000 0.5000 1 O O2 1 0.3333 0.6667 0.0000 1 ]
agm004912963
AcH8IrLi2
data_[Li2Ac1H8Ir1] 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 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-3] _cell_length_a [4.5837] _cell_length_b [4.5837] _cell_length_c [6.4990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [147] _chemical_formula_structural [Li2AcH8Ir] _chemical_formula_sum '[Li2 Ac1 H8 Ir1]' _cell_volume [118.2543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.1085 1 Ac Ac1 1 0.0000 0.0000 0.5000 1 H H2 6 0.1393 0.3401 0.8490 1 H H3 2 0.3333 0.6667 0.4340 1 Ir Ir4 1 0.0000 0.0000 0.0000 1 ]
agm003339766
Al4Ce3Zn2
data_[Ce6Al8Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.6827] _cell_length_b [4.6088] _cell_length_c [8.6892] _cell_angle_alpha [90.0000] _cell_angle_beta [114.2938] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce3(Al2Zn)2] _chemical_formula_sum '[Ce6 Al8 Zn4]' _cell_volume [389.9197] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1753 0.5000 0.6619 1 Ce Ce1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.0350 0.0000 0.3716 1 Al Al3 4 0.2229 0.5000 0.0585 1 Zn Zn4 4 0.0889 0.5000 0.2595 1 ]
agm005022550
As2FeNaTc
data_[Na2Fe2Tc2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.8281] _cell_length_b [3.8281] _cell_length_c [13.0904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NaFeTcAs2] _chemical_formula_sum '[Na2 Fe2 Tc2 As4]' _cell_volume [191.8341] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.5000 0.2500 1 Tc Tc2 2 0.0000 0.5000 0.7500 1 As As3 4 0.0000 0.0000 0.3679 1 ]
agm004460459
BrO
data_[Br6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.5630] _cell_length_b [9.9351] _cell_length_c [8.3560] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [BrO] _chemical_formula_sum '[Br6 O6]' _cell_volume [295.7914] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Br Br0 4 0.0000 0.1626 0.2805 1 Br Br1 2 0.0000 0.5000 0.2643 1 O O2 4 0.0000 0.3608 0.1399 1 O O3 2 0.0000 0.0000 0.3985 1 ]
mp-1264781
AlCa2CuO5
data_[Ca8Al4Cu4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [14.5520] _cell_length_b [5.6530] _cell_length_c [5.2744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Ca2AlCuO5] _chemical_formula_sum '[Ca8 Al4 Cu4 O20]' _cell_volume [433.8894] _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 8 0.1080 0.0337 0.5085 1 Al Al1 4 0.2500 0.5796 0.5412 1 Cu Cu2 4 0.0000 0.0000 0.9962 1 O O3 8 0.0160 0.7448 0.7497 1 O O4 8 0.1472 0.0718 0.9660 1 O O5 4 0.2500 0.6416 0.8772 1 ]
oqmd-3484580
GeMgOTe
data_[Mg4Ge4Te4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.9736] _cell_length_b [7.6569] _cell_length_c [7.8905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [MgGeTeO] _chemical_formula_sum '[Mg4 Ge4 Te4 O4]' _cell_volume [360.9057] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0023 0.4430 0.5613 1 Ge Ge1 4 0.0570 0.3245 0.1172 1 Te Te2 4 0.0977 0.0872 0.6089 1 O O3 4 0.1339 0.6630 0.4864 1 ]
agm001101666
Cd2CeZr
data_[Ce4Zr4Cd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3788] _cell_length_b [7.3788] _cell_length_c [7.3788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeZrCd2] _chemical_formula_sum '[Ce4 Zr4 Cd8]' _cell_volume [401.7466] _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 Zr Zr1 4 0.0000 0.0000 0.0000 1 Cd Cd2 8 0.2500 0.2500 0.2500 1 ]
agm003481231
Pr6SmY2
data_[Pr6Sm1Y2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [7.6204] _cell_length_b [7.6204] _cell_length_c [6.3482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pr6SmY2] _chemical_formula_sum '[Pr6 Sm1 Y2]' _cell_volume [319.2498] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 6 0.1879 0.3757 0.2916 1 Sm Sm1 1 0.0000 0.0000 0.0000 1 Y Y2 2 0.3333 0.6667 0.7880 1 ]
agm003580368
Ga3Hf6Tc
data_[Hf12Ga6Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3680] _cell_length_b [7.7696] _cell_length_c [11.1408] _cell_angle_alpha [90.0000] _cell_angle_beta [118.6879] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Hf6Ga3Tc] _chemical_formula_sum '[Hf12 Ga6 Tc2]' _cell_volume [407.6173] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.1035 0.0304 0.2426 1 Hf Hf1 4 0.1562 0.6750 0.0735 1 Hf Hf2 4 0.4878 0.1709 0.0718 1 Ga Ga3 4 0.3623 0.1266 0.7509 1 Ga Ga4 2 0.5000 0.0000 0.5000 1 Tc Tc5 2 0.0000 0.0000 0.0000 1 ]
agm004189971
CoOs2Sr
data_[Sr2Co2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5846] _cell_length_b [9.1902] _cell_length_c [2.6284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [SrCoOs2] _chemical_formula_sum '[Sr2 Co2 Os4]' _cell_volume [134.8972] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.5000 0.5000 1 Co Co1 2 0.0000 0.0000 0.5000 1 Os Os2 4 0.2500 0.2500 0.0000 1 ]
agm005557683
N2Te2Th3
data_[Th6Te4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.9497] _cell_length_b [4.1066] _cell_length_c [7.9839] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7592] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th3(TeN)2] _chemical_formula_sum '[Th6 Te4 N4]' _cell_volume [348.8138] _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 [ Th Th0 4 0.1988 0.0000 0.7725 1 Th Th1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.0782 0.5000 0.3622 1 N N3 4 0.2044 0.0000 0.0698 1 ]
agm005267668
BMg14Mo
data_[Mg28B2Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [9.0761] _cell_length_b [7.6198] _cell_length_c [9.6265] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Mg14BMo] _chemical_formula_sum '[Mg28 B2 Mo2]' _cell_volume [665.7422] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.3072 0.1959 0.3654 1 Mg Mg1 4 0.0000 0.2060 0.1700 1 Mg Mg2 4 0.2384 0.0000 0.6745 1 Mg Mg3 4 0.2785 0.0000 0.0812 1 Mg Mg4 4 0.5000 0.2186 0.6165 1 Mg Mg5 2 0.0000 0.0000 0.4429 1 Mg Mg6 2 0.0000 0.0000 0.8961 1 B B7 2 0.5000 0.0000 0.2419 1 Mo Mo8 2 0.5000 0.0000 0.8731 1 ]
agm005917555
CdCu2Sm5
data_[Sm20Cd4Cu8] 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 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.1207] _cell_length_b [8.1207] _cell_length_c [12.9965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Sm5CdCu2] _chemical_formula_sum '[Sm20 Cd4 Cu8]' _cell_volume [857.0673] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.1555 0.3445 0.1425 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.0000 0.0000 0.2500 1 Cu Cu3 8 0.1272 0.3728 0.5000 1 ]
agm002804895
BrHfY2
data_[Y8Hf4Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hf 1.3000 1.5500 0.8500 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4603] _cell_length_b [8.4603] _cell_length_c [6.2919] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Y2HfBr] _chemical_formula_sum '[Y8 Hf4 Br4]' _cell_volume [450.3529] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.1932 0.2500 0.6250 1 Hf Hf1 4 0.0000 0.0000 0.0000 1 Br Br2 4 0.0000 0.0000 0.5000 1 ]
agm006122791
SbSe5Tm6
data_[Tm12Sb2Se10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0385] _cell_length_b [12.2037] _cell_length_c [7.0841] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3800] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Tm6SbSe5] _chemical_formula_sum '[Tm12 Sb2 Se10]' _cell_volume [574.0189] _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 8 0.2403 0.3295 0.7360 1 Tm Tm1 4 0.2430 0.5000 0.2583 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 Se Se3 4 0.0000 0.1617 0.5000 1 Se Se4 4 0.0000 0.3319 0.0000 1 Se Se5 2 0.0000 0.5000 0.5000 1 ]
agm002502480
CuIn3K
data_[K1In3Cu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2611] _cell_length_b [5.2611] _cell_length_c [5.2611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KIn3Cu] _chemical_formula_sum '[K1 In3 Cu1]' _cell_volume [145.6251] _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 0.5000 0.5000 0.5000 1 In In1 3 0.0000 0.0000 0.5000 1 Cu Cu2 1 0.0000 0.0000 0.0000 1 ]
oqmd-4861449
BiTaTc
data_[Ta4Tc4Bi4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Tc 1.9000 1.3500 0.7417 Bi 2.0200 1.6000 1.0350 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3648] _cell_length_b [6.3648] _cell_length_c [6.3648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TaTcBi] _chemical_formula_sum '[Ta4 Tc4 Bi4]' _cell_volume [257.8413] _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 [ Ta Ta0 4 0.2500 0.2500 0.2500 1 Tc Tc1 4 0.0000 0.0000 0.0000 1 Bi Bi2 4 0.2500 0.2500 0.7500 1 ]
agm003435799
ScTi2Zn3
data_[Sc1Ti2Zn3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ti 1.5400 1.4000 0.8517 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.2246] _cell_length_b [3.2246] _cell_length_c [9.5535] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTi2Zn3] _chemical_formula_sum '[Sc1 Ti2 Zn3]' _cell_volume [99.3389] _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 1 0.5000 0.5000 0.5000 1 Ti Ti1 2 0.5000 0.5000 0.1588 1 Zn Zn2 2 0.0000 0.0000 0.3163 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 ]
agm005045323
AgAl3PmZn
data_[Pm4Al12Zn4Ag4] 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 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.0389] _cell_length_b [12.7882] _cell_length_c [6.3331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PmAl3ZnAg] _chemical_formula_sum '[Pm4 Al12 Zn4 Ag4]' _cell_volume [489.0896] _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 4 0.0000 0.3040 0.2500 1 Al Al1 8 0.2169 0.5000 0.0000 1 Al Al2 4 0.0000 0.1292 0.7500 1 Zn Zn3 4 0.0000 0.0854 0.2500 1 Ag Ag4 4 0.0000 0.3430 0.7500 1 ]
agm003748577
AcGa4Ir
data_[Ac2Ga8Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ga 1.8100 1.3000 0.7600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [7.8172] _cell_length_b [4.2587] _cell_length_c [7.3667] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [AcGa4Ir] _chemical_formula_sum '[Ac2 Ga8 Ir2]' _cell_volume [245.2497] _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 [ Ac Ac0 2 0.2500 0.0000 0.3786 1 Ga Ga1 4 0.0654 0.5000 0.7021 1 Ga Ga2 2 0.0000 0.0000 0.0000 1 Ga Ga3 2 0.2500 0.5000 0.0449 1 Ir Ir4 2 0.2500 0.0000 0.8081 1 ]
agm002845058
LiNa2Zn
data_[Na8Li4Zn4] 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 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [8.4008] _cell_length_b [8.4008] _cell_length_c [5.9803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Na2LiZn] _chemical_formula_sum '[Na8 Li4 Zn4]' _cell_volume [422.0443] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2367 0.2500 0.1250 1 Li Li1 4 0.0000 0.0000 0.5000 1 Zn Zn2 4 0.0000 0.0000 0.0000 1 ]
agm004827862
HoLiS4Sm2
data_[Li1Sm2Ho1S4] 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 Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.7911] _cell_length_b [3.9330] _cell_length_c [6.8140] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4138] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiSm2HoS4] _chemical_formula_sum '[Li1 Sm2 Ho1 S4]' _cell_volume [171.6470] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.0000 1 Sm Sm1 1 0.0000 0.5000 0.5000 1 Sm Sm2 1 0.5000 0.0000 0.5000 1 Ho Ho3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2495 0.5000 0.2363 1 S S5 2 0.2558 0.0000 0.7630 1 ]
agm004728626
Ac3MnS8Tl4
data_[Ac6Mn2Tl8S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.0272] _cell_length_b [8.4109] _cell_length_c [8.9786] _cell_angle_alpha [90.0000] _cell_angle_beta [122.7659] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac3Mn(TlS2)4] _chemical_formula_sum '[Ac6 Mn2 Tl8 S16]' _cell_volume [954.2684] _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 [ Ac Ac0 4 0.2500 0.2500 0.5000 1 Ac Ac1 2 0.0000 0.5000 0.5000 1 Mn Mn2 2 0.0000 0.0000 0.5000 1 Tl Tl3 4 0.2500 0.2500 0.0000 1 Tl Tl4 2 0.0000 0.0000 0.0000 1 Tl Tl5 2 0.0000 0.5000 0.0000 1 S S6 8 0.0116 0.2057 0.3201 1 S S7 4 0.2343 0.5000 0.7154 1 S S8 4 0.2388 0.5000 0.2631 1 ]
agm005950953
Nd3TmZn4
data_[Nd9Tm3Zn12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tm 1.2500 1.7500 1.0950 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.1388] _cell_length_b [5.1388] _cell_length_c [25.4029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Nd3TmZn4] _chemical_formula_sum '[Nd9 Tm3 Zn12]' _cell_volume [580.9452] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 6 0.0000 0.0000 0.2519 1 Nd Nd1 3 -0.0000 -0.0000 0.5000 1 Tm Tm2 3 0.0000 0.0000 0.0000 1 Zn Zn3 6 0.0000 0.0000 0.1227 1 Zn Zn4 6 0.0000 0.0000 0.3732 1 ]
agm005582333
HoTbTh
data_[Tb4Ho4Th4] 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 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.3631] _cell_length_b [3.5790] _cell_length_c [7.0927] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9457] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbHoTh] _chemical_formula_sum '[Tb4 Ho4 Th4]' _cell_volume [380.0771] _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 2 0.0000 0.0000 0.0000 1 Tb Tb1 2 0.0000 0.0000 0.5000 1 Ho Ho2 4 0.1699 0.5000 0.8311 1 Th Th3 4 0.1670 0.5000 0.3373 1 ]
agm004898782
AcO8Ta2Ti
data_[Ac2Ta4Ti2O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.3346] _cell_length_b [6.6700] _cell_length_c [6.8260] _cell_angle_alpha [90.0000] _cell_angle_beta [92.5526] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcTa2TiO8] _chemical_formula_sum '[Ac2 Ta4 Ti2 O16]' _cell_volume [333.6094] _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 [ Ac Ac0 2 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0347 0.5000 0.7724 1 Ti Ti2 2 0.0000 0.0000 0.0000 1 O O3 8 0.0175 0.2127 0.2070 1 O O4 4 0.1676 0.5000 0.5390 1 O O5 4 0.1971 0.5000 0.9948 1 ]
agm001988704
BiCaPb2
data_[Ca3Bi3Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.6029] _cell_length_b [3.6029] _cell_length_c [36.6343] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CaBiPb2] _chemical_formula_sum '[Ca3 Bi3 Pb6]' _cell_volume [411.8421] _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 [ Ca Ca0 3 0.0000 0.0000 0.0000 1 Bi Bi1 3 -0.0000 -0.0000 0.5000 1 Pb Pb2 6 0.0000 0.0000 0.0895 1 ]
agm005579601
P3Pd3Th2
data_[Th4P6Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.0160] _cell_length_b [7.0160] _cell_length_c [8.0036] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Th2(PPd)3] _chemical_formula_sum '[Th4 P6 Pd6]' _cell_volume [341.1848] _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 [ Th Th0 4 0.3333 0.6667 0.0000 1 P P1 6 0.0000 0.3903 0.2500 1 Pd Pd2 6 0.0000 0.2507 0.7500 1 ]
agm003925555
Ag2YZr
data_[Y4Zr4Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9979] _cell_length_b [6.9979] _cell_length_c [6.9979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YZrAg2] _chemical_formula_sum '[Y4 Zr4 Ag8]' _cell_volume [342.6918] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.5000 1 Zr Zr1 4 0.2500 0.2500 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
oqmd-3955333
AsIrYb
data_[Yb4As4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 As 2.1800 1.1500 0.6600 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2914] _cell_length_b [6.2914] _cell_length_c [6.2914] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbAsIr] _chemical_formula_sum '[Yb4 As4 Ir4]' _cell_volume [249.0232] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
agm003855037
As2CaMo
data_[Ca2Mo2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.9811] _cell_length_b [3.9811] _cell_length_c [9.9735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [CaMoAs2] _chemical_formula_sum '[Ca2 Mo2 As4]' _cell_volume [158.0714] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.5000 1 Mo Mo1 2 0.0000 0.5000 0.2500 1 As As2 2 0.0000 0.0000 0.0000 1 As As3 2 0.0000 0.5000 0.7500 1 ]
agm001551589
Cu2NiTeY
data_[Y1Cu2Ni1Te1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0836] _cell_length_b [5.0836] _cell_length_c [5.7363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YCu2NiTe] _chemical_formula_sum '[Y1 Cu2 Ni1 Te1]' _cell_volume [148.2431] _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 [ Y Y0 1 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.0000 1 Ni Ni2 1 0.5000 0.5000 0.5000 1 Te Te3 1 0.0000 0.0000 0.5000 1 ]
agm004619511
As6Pm3PuSm2
data_[Pm6Sm4Pu2As12] 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 Pu 1.2800 1.7500 0.9675 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3432] _cell_length_b [4.2163] _cell_length_c [8.4255] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm3Sm2PuAs6] _chemical_formula_sum '[Pm6 Sm4 Pu2 As12]' _cell_volume [634.1919] _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 0.1675 0.0000 0.8328 1 Pm Pm1 2 0.0000 0.5000 0.5000 1 Sm Sm2 4 0.1669 0.0000 0.3344 1 Pu Pu3 2 0.0000 0.5000 0.0000 1 As As4 4 0.0001 0.0000 0.2429 1 As As5 4 0.1642 0.5000 0.0829 1 As As6 4 0.1670 0.5000 0.5828 1 ]
agm005929275
Be9TaW2
data_[Ta3Be27W6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4566] _cell_length_b [4.4566] _cell_length_c [20.7670] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TaBe9W2] _chemical_formula_sum '[Ta3 Be27 W6]' _cell_volume [357.2007] _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 [ Ta Ta0 3 0.0000 0.0000 0.0000 1 Be Be1 18 0.0049 0.5025 0.9182 1 Be Be2 6 0.0000 0.0000 0.3343 1 Be Be3 3 -0.0000 -0.0000 0.5000 1 W W4 6 0.0000 0.0000 0.1439 1 ]
agm002363944
K2NdO3
data_[K8Nd4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.8877] _cell_length_b [6.2020] _cell_length_c [5.9318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2NdO3] _chemical_formula_sum '[K8 Nd4 O12]' _cell_volume [437.3367] _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 0.1773 0.3449 0.7500 1 Nd Nd1 4 0.0000 0.1733 0.2500 1 O O2 8 0.1281 0.0000 0.0000 1 O O3 4 0.0000 0.5000 0.0000 1 ]
agm005629845
Re2Ti3V
data_[Ti12V4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2351] _cell_length_b [4.3522] _cell_length_c [6.7441] _cell_angle_alpha [90.0000] _cell_angle_beta [97.2080] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti3VRe2] _chemical_formula_sum '[Ti12 V4 Re8]' _cell_volume [385.4059] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0715 0.0000 0.8507 1 Ti Ti1 4 0.1106 0.5000 0.5666 1 Ti Ti2 4 0.1931 0.5000 0.9702 1 V V3 4 0.1535 0.0000 0.2792 1 Re Re4 4 0.0417 0.5000 0.1840 1 Re Re5 4 0.2323 0.0000 0.6529 1 ]
oqmd-2066330
BiEuO3
data_[Eu4Bi4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.1149] _cell_length_b [8.6283] _cell_length_c [5.9227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [EuBiO3] _chemical_formula_sum '[Eu4 Bi4 O12]' _cell_volume [312.4905] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Eu Eu0 4 0.0000 0.0000 0.5000 1 Bi Bi1 4 0.0236 0.2500 0.9985 1 O O2 8 0.1637 0.5807 0.8436 1 O O3 4 0.1223 0.7500 0.3293 1 ]
agm003475504
SmTh2Y5
data_[Sm2Y10Th4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Th 1.3000 1.8000 1.0800 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5384] _cell_length_b [11.2691] _cell_length_c [13.2988] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [SmY5Th2] _chemical_formula_sum '[Sm2 Y10 Th4]' _cell_volume [530.2911] _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 0.0000 1 Y Y1 8 0.0000 0.2319 0.3688 1 Y Y2 2 0.0000 0.5000 0.0000 1 Th Th3 4 0.0000 0.5000 0.2610 1 ]
agm001165002
Ag5O12Pm3
data_[Pm24Ag40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [13.2183] _cell_length_b [13.2183] _cell_length_c [13.2183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Pm3Ag5O12] _chemical_formula_sum '[Pm24 Ag40 O96]' _cell_volume [2309.5217] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 24 0.0000 0.2500 0.1250 1 Ag Ag1 24 0.0000 0.2500 0.3750 1 Ag Ag2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0160 0.0599 0.6482 1 ]
agm001937678
CdHoS2
data_[Ho3Cd3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.9549] _cell_length_b [3.9549] _cell_length_c [24.4800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoCdS2] _chemical_formula_sum '[Ho3 Cd3 S6]' _cell_volume [331.6050] _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 [ Ho Ho0 3 -0.0000 -0.0000 0.5000 1 Cd Cd1 3 0.0000 0.0000 0.0000 1 S S2 6 0.0000 0.0000 0.1062 1 ]
agm005482583
Hg2Re
data_[Re4Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.2003] _cell_length_b [2.8482] _cell_length_c [8.2820] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0513] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ReHg2] _chemical_formula_sum '[Re4 Hg8]' _cell_volume [249.1066] _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 [ Re Re0 4 0.1936 0.5000 0.5599 1 Hg Hg1 4 0.0308 0.0000 0.7135 1 Hg Hg2 4 0.1587 0.5000 0.0949 1 ]
agm005603906
Cd6CsNa2
data_[Cs1Na2Cd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [9.2212] _cell_length_b [9.2212] _cell_length_c [3.6500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Cs(NaCd3)2] _chemical_formula_sum '[Cs1 Na2 Cd6]' _cell_volume [268.7800] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Na Na1 2 0.3333 0.6667 0.0000 1 Cd Cd2 6 0.0000 0.3451 0.5000 1 ]
agm005839180
Hf3OsZn2
data_[Hf3Zn2Os1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.6348] _cell_length_b [4.6348] _cell_length_c [5.7270] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Hf3Zn2Os] _chemical_formula_sum '[Hf3 Zn2 Os1]' _cell_volume [106.5427] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.3333 0.6667 0.1656 1 Hf Hf1 1 0.0000 0.0000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.6702 1 Os Os3 1 0.0000 0.0000 0.0000 1 ]
agm005627380
CeHg6Pr2
data_[Ce1Pr2Hg6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [8.8203] _cell_length_b [8.8203] _cell_length_c [3.4645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [Ce(PrHg3)2] _chemical_formula_sum '[Ce1 Pr2 Hg6]' _cell_volume [233.4206] _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 0.0000 0.0000 0.0000 1 Pr Pr1 2 0.3333 0.6667 0.0000 1 Hg Hg2 6 0.0000 0.3329 0.5000 1 ]
agm2000001275
GdH3
data_[Gd2H6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.5211] _cell_length_b [6.2709] _cell_length_c [17.2409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [GdH3] _chemical_formula_sum '[Gd2 H6]' _cell_volume [380.6875] _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 0.5000 0.9892 1 H H1 4 0.0000 0.1958 0.0522 1 H H2 2 0.0000 0.0000 0.9350 1 ]
agm001018041
FIrSe
data_[Ir4Se4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.7160] _cell_length_b [3.5159] _cell_length_c [6.2803] _cell_angle_alpha [90.0000] _cell_angle_beta [114.0614] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [IrSeF] _chemical_formula_sum '[Ir4 Se4 F4]' _cell_volume [236.2202] _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 0.2476 0.0000 0.7456 1 Se Se1 4 0.1366 0.5000 0.8360 1 F F2 4 0.1548 0.0000 0.3590 1 ]
agm004320795
Ni2RuTc
data_[Tc2Ni4Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ni 1.9100 1.3500 0.7400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.6534] _cell_length_b [3.6534] _cell_length_c [7.5459] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TcNi2Ru] _chemical_formula_sum '[Tc2 Ni4 Ru2]' _cell_volume [100.7184] _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 [ Tc Tc0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ru Ru2 2 0.0000 0.0000 0.5000 1 ]
agm005579550
Ag3Li3Pr2
data_[Li6Pr4Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pr 1.1300 1.8500 1.0600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [8.3462] _cell_length_b [8.3462] _cell_length_c [6.8001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Li3Pr2Ag3] _chemical_formula_sum '[Li6 Pr4 Ag6]' _cell_volume [410.2245] _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 6 0.0000 0.2465 0.7500 1 Pr Pr1 4 0.3333 0.6667 0.0000 1 Ag Ag2 6 0.0000 0.3764 0.2500 1 ]