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agm001170091
Al4EuGd
data_[Eu4Gd4Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Gd 1.2000 1.8000 1.0750 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9836] _cell_length_b [7.9836] _cell_length_c [7.9836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [EuGdAl4] _chemical_formula_sum '[Eu4 Gd4 Al16]' _cell_volume [508.8556] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 4 0.0000 0.0000 0.0000 1 Eu Eu1 4 0.2500 0.2500 0.2500 1 Al Al2 16 0.1251 0.1251 0.6251 1 ]
agm003313425
Sc5Tm2Y2
data_[Y8Tm8Sc20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Ima2] _cell_length_a [11.5587] _cell_length_b [8.2699] _cell_length_c [10.5170] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [46] _chemical_formula_structural [Y2Tm2Sc5] _chemical_formula_sum '[Y8 Tm8 Sc20]' _cell_volume [1005.3061] _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 0.1053 0.3739 0.9797 1 Tm Tm1 4 0.0000 0.0000 0.0426 1 Tm Tm2 4 0.2500 0.1086 0.1736 1 Sc Sc3 8 0.0985 0.6914 0.7816 1 Sc Sc4 8 0.1261 0.0598 0.7825 1 Sc Sc5 4 0.2500 0.7395 0.0320 1 ]
agm001178987
LuOs4Pa
data_[Lu4Pa4Os16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Pa 1.5000 1.8000 1.0400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.5576] _cell_length_b [7.5576] _cell_length_c [7.5576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LuPaOs4] _chemical_formula_sum '[Lu4 Pa4 Os16]' _cell_volume [431.6622] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 Os Os2 16 0.1254 0.1254 0.6254 1 ]
agm006045452
Fe4O7Rb
data_[Rb2Fe8O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [14.0624] _cell_length_b [5.6690] _cell_length_c [5.3842] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [RbFe4O7] _chemical_formula_sum '[Rb2 Fe8 O14]' _cell_volume [429.2225] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.1629 0.1433 1 Fe Fe1 4 0.1205 0.6759 0.5853 1 Fe Fe2 4 0.2499 0.8306 0.0736 1 O O3 4 0.1369 0.7527 0.9184 1 O O4 4 0.1454 0.3601 0.5222 1 O O5 4 0.2146 0.8731 0.4176 1 O O6 2 0.0000 0.7591 0.4775 1 ]
agm004997531
ErNdPrSm2
data_[Pr4Nd4Sm8Er4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [8.4906] _cell_length_b [11.7670] _cell_length_c [7.2074] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrNdSm2Er] _chemical_formula_sum '[Pr4 Nd4 Sm8 Er4]' _cell_volume [720.0910] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.2688 0.7500 1 Nd Nd1 4 0.0000 0.0045 0.7500 1 Sm Sm2 8 0.1867 0.5000 0.0000 1 Er Er3 4 0.0000 0.2740 0.2500 1 ]
oqmd-7777646
FNb4O5Rb
data_[Rb1Nb4O5F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1914] _cell_length_b [4.1914] _cell_length_c [8.5113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbNb4O5F] _chemical_formula_sum '[Rb1 Nb4 O5 F1]' _cell_volume [149.5280] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Nb Nb1 2 0.0000 0.5000 0.0000 1 Nb Nb2 2 0.5000 0.5000 0.2362 1 O O3 4 0.0000 0.5000 0.2482 1 O O4 1 0.0000 0.0000 0.0000 1 F F5 1 0.5000 0.5000 0.5000 1 ]
agm001329213
BeCdHoPm
data_[Pm4Ho4Be4Cd4] 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 Be 1.5700 1.0500 0.5900 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2820] _cell_length_b [7.2820] _cell_length_c [7.2820] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmHoBeCd] _chemical_formula_sum '[Pm4 Ho4 Be4 Cd4]' _cell_volume [386.1415] _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 0.0000 0.0000 1 Ho Ho1 4 0.0000 0.0000 0.5000 1 Be Be2 4 0.2500 0.2500 0.2500 1 Cd Cd3 4 0.2500 0.2500 0.7500 1 ]
agm003297907
HMn4
data_[Mn32H8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [8.0738] _cell_length_b [8.7745] _cell_length_c [5.0587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Mn4H] _chemical_formula_sum '[Mn32 H8]' _cell_volume [358.3763] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 16 0.1211 0.1651 0.7350 1 Mn Mn1 16 0.1250 0.1689 0.2240 1 H H2 8 0.0000 0.0000 0.2341 1 ]
agm001651025
HRh2ScTl
data_[Sc1Tl1H1Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2040] _cell_length_b [4.2040] _cell_length_c [4.0298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTlHRh2] _chemical_formula_sum '[Sc1 Tl1 H1 Rh2]' _cell_volume [71.2190] _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 0.0000 0.0000 0.5000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.0000 1 ]
agm004268495
MgPb2Zn
data_[Mg2Zn2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Zn 1.6500 1.3500 0.8800 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.7394] _cell_length_b [3.7794] _cell_length_c [11.3742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MgZnPb2] _chemical_formula_sum '[Mg2 Zn2 Pb4]' _cell_volume [203.7374] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.5000 0.0000 0.3248 1 Zn Zn1 2 0.0000 0.0000 0.1796 1 Pb Pb2 2 0.0000 0.0000 0.9101 1 Pb Pb3 2 0.5000 0.0000 0.5997 1 ]
agm002596920
Pb3RhSe
data_[Rh1Pb3Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2758] _cell_length_b [5.2758] _cell_length_c [5.2758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RhPb3Se] _chemical_formula_sum '[Rh1 Pb3 Se1]' _cell_volume [146.8497] _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 [ Rh Rh0 1 0.0000 0.0000 0.0000 1 Pb Pb1 3 0.0000 0.0000 0.5000 1 Se Se2 1 0.5000 0.5000 0.5000 1 ]
agm005152748
Ho5ScTm2Y
data_[Y4Ho20Tm8Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.4967] _cell_length_b [19.8001] _cell_length_c [10.2563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [YHo5Tm2Sc] _chemical_formula_sum '[Y4 Ho20 Tm8 Sc4]' _cell_volume [1116.2540] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.4086 0.9547 1 Ho Ho1 4 0.0000 0.0167 0.5173 1 Ho Ho2 4 0.0000 0.2749 0.8200 1 Ho Ho3 4 0.0000 0.3002 0.2064 1 Ho Ho4 4 0.0000 0.3783 0.5221 1 Ho Ho5 4 0.0000 0.4812 0.2403 1 Tm Tm6 4 0.0000 0.1112 0.8108 1 Tm Tm7 4 0.0000 0.1143 0.2370 1 Sc Sc8 4 0.0000 0.1955 0.5152 1 ]
agm005024268
Nd3SmTbY
data_[Tb4Nd12Sm4Y4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9022] _cell_length_b [11.6374] _cell_length_c [11.8981] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TbNd3SmY] _chemical_formula_sum '[Tb4 Nd12 Sm4 Y4]' _cell_volume [817.2398] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0000 1 Nd Nd1 8 0.0000 0.3290 0.5314 1 Nd Nd2 4 0.0000 0.1319 0.7500 1 Sm Sm3 4 0.0000 0.4738 0.2500 1 Y Y4 4 0.0000 0.1704 0.2500 1 ]
agm005203823
AcBaHSb
data_[Ba2Ac2Sb2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ac 1.1000 1.9500 1.2600 Sb 2.0500 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [5.1062] _cell_length_b [5.1062] _cell_length_c [9.9412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [BaAcSbH] _chemical_formula_sum '[Ba2 Ac2 Sb2 H2]' _cell_volume [259.2019] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.5000 0.8886 1 Ac Ac1 2 0.0000 0.0000 0.5000 1 Sb Sb2 2 0.0000 0.5000 0.2777 1 H H3 2 0.0000 0.0000 0.0000 1 ]
agm003776137
NPm6Si
data_[Pm18Si3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.3070] _cell_length_b [9.3070] _cell_length_c [8.5014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pm6SiN] _chemical_formula_sum '[Pm18 Si3 N3]' _cell_volume [637.7329] _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 [ Pm Pm0 18 0.0803 0.5401 0.3259 1 Si Si1 3 0.0000 0.0000 0.0000 1 N N2 3 0.0000 0.0000 0.5000 1 ]
agm001587910
AuBi2PbSe
data_[Bi2Pb1Au1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9471] _cell_length_b [5.9471] _cell_length_c [5.3344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Bi2PbAuSe] _chemical_formula_sum '[Bi2 Pb1 Au1 Se1]' _cell_volume [188.6698] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 2 0.0000 0.5000 0.0000 1 Pb Pb1 1 0.0000 0.0000 0.0000 1 Au Au2 1 0.5000 0.5000 0.5000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
agm003353769
Sb2Te3Ti8
data_[Ti16Sb4Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.8800] _cell_length_b [7.9087] _cell_length_c [5.8775] _cell_angle_alpha [90.0000] _cell_angle_beta [111.0640] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ti8Sb2Te3] _chemical_formula_sum '[Ti16 Sb4 Te6]' _cell_volume [602.0768] _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 [ Ti Ti0 8 0.1591 0.1741 0.4504 1 Ti Ti1 4 0.1265 0.0000 0.9546 1 Ti Ti2 4 0.1828 0.5000 0.1973 1 Sb Sb3 4 0.1851 0.5000 0.6826 1 Te Te4 4 0.0000 0.2739 0.0000 1 Te Te5 2 0.0000 0.0000 0.5000 1 ]
agm003749839
RuZnZr4
data_[Zr12Zn3Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.6149] _cell_length_b [4.6149] _cell_length_c [21.7912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr4ZnRu] _chemical_formula_sum '[Zr12 Zn3 Ru3]' _cell_volume [401.9094] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.0000 0.1212 1 Zr Zr1 6 0.0000 0.0000 0.3709 1 Zn Zn2 3 -0.0000 -0.0000 0.5000 1 Ru Ru3 3 0.0000 0.0000 0.0000 1 ]
agm001351493
AgPmScSm
data_[Pm4Sm4Sc4Ag4] 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 Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4796] _cell_length_b [7.4796] _cell_length_c [7.4796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PmSmScAg] _chemical_formula_sum '[Pm4 Sm4 Sc4 Ag4]' _cell_volume [418.4438] _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 0.2500 0.2500 0.7500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Sc Sc2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.2500 0.2500 0.2500 1 ]
agm005924665
Cu4Tb3Y
data_[Tb3Y1Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.4704] _cell_length_b [4.9363] _cell_length_c [9.8709] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Tb3YCu4] _chemical_formula_sum '[Tb3 Y1 Cu4]' _cell_volume [169.0959] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.5000 0.0000 0.2500 1 Tb Tb1 1 0.5000 0.5000 0.5000 1 Y Y2 1 0.5000 0.5000 0.0000 1 Cu Cu3 2 0.0000 0.5000 0.2502 1 Cu Cu4 1 0.0000 0.0000 0.0000 1 Cu Cu5 1 0.0000 0.0000 0.5000 1 ]
agm004639551
Dy2HoK3Se6
data_[K6Dy4Ho2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2874] _cell_length_b [12.6221] _cell_length_c [8.0575] _cell_angle_alpha [90.0000] _cell_angle_beta [107.5418] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Dy2HoSe6] _chemical_formula_sum '[K6 Dy4 Ho2 Se12]' _cell_volume [706.6813] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.1668 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Dy Dy2 4 0.0000 0.3334 0.0000 1 Ho Ho3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2344 0.1662 0.2047 1 Se Se5 4 0.2359 0.5000 0.2048 1 ]
agm001676945
As2CsGeSe
data_[Cs1Ge1As2Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ge 2.0100 1.2500 0.7700 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8087] _cell_length_b [5.8087] _cell_length_c [5.5357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsGeAs2Se] _chemical_formula_sum '[Cs1 Ge1 As2 Se1]' _cell_volume [186.7806] _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 Ge Ge1 1 0.5000 0.5000 0.5000 1 As As2 2 0.0000 0.5000 0.0000 1 Se Se3 1 0.0000 0.0000 0.5000 1 ]
agm003720606
Cl3InNa
data_[Na2In2Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.0882] _cell_length_b [7.3216] _cell_length_c [7.3478] _cell_angle_alpha [61.9018] _cell_angle_beta [62.5961] _cell_angle_gamma [61.3227] _symmetry_Int_Tables_number [2] _chemical_formula_structural [NaInCl3] _chemical_formula_sum '[Na2 In2 Cl6]' _cell_volume [281.2809] _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 0.3581 0.3540 0.9299 1 In In1 2 0.1543 0.1448 0.5479 1 Cl Cl2 2 0.0494 0.4553 0.7232 1 Cl Cl3 2 0.2404 0.9572 0.2440 1 Cl Cl4 2 0.4424 0.7546 0.7475 1 ]
agm005135118
Fe2Ru2TcV5
data_[V10Fe4Tc2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.2975] _cell_length_b [9.2975] _cell_length_c [3.0908] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [V5Fe2TcRu2] _chemical_formula_sum '[V10 Fe4 Tc2 Ru4]' _cell_volume [267.1783] _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 [ V V0 8 0.0691 0.7996 0.5000 1 V V1 2 0.0000 0.5000 0.5000 1 Fe Fe2 4 0.1283 0.6283 0.0000 1 Tc Tc3 2 0.0000 0.0000 0.0000 1 Ru Ru4 4 0.1695 0.3305 0.0000 1 ]
oqmd-4808045
NNpOTc
data_[Np2Tc2N2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Tc 1.9000 1.3500 0.7417 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [5.2867] _cell_length_b [3.9050] _cell_length_c [5.5285] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [NpTcNO] _chemical_formula_sum '[Np2 Tc2 N2 O2]' _cell_volume [114.1330] _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 [ Np Np0 2 0.2500 0.5000 0.2667 1 Tc Tc1 2 0.2500 0.0000 0.7574 1 N N2 2 0.0000 0.0000 0.5000 1 O O3 2 0.2500 0.5000 0.8504 1 ]
agm001619738
Ca2HPdTl
data_[Ca2Tl1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2274] _cell_length_b [5.2274] _cell_length_c [3.7674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ca2TlHPd] _chemical_formula_sum '[Ca2 Tl1 H1 Pd1]' _cell_volume [102.9468] _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 2 0.0000 0.5000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 H H2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.0000 0.0000 0.5000 1 ]
agm003478972
Ga5La2Rh
data_[La4Ga10Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [6.1955] _cell_length_b [6.1955] _cell_length_c [9.4037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [La2Ga5Rh] _chemical_formula_sum '[La4 Ga10 Rh2]' _cell_volume [360.9538] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.5000 0.2604 1 Ga Ga1 8 0.2160 0.2160 0.5119 1 Ga Ga2 2 0.0000 0.0000 0.7245 1 Rh Rh3 2 0.0000 0.0000 0.9852 1 ]
agm005989415
PdTe3Tm6
data_[Tm12Te6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [12.1160] _cell_length_b [3.9047] _cell_length_c [12.3510] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0916] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tm6Te3Pd] _chemical_formula_sum '[Tm12 Te6 Pd2]' _cell_volume [564.1596] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 2 0.0364 0.7500 0.8495 1 Tm Tm1 2 0.1040 0.2500 0.4459 1 Tm Tm2 2 0.2176 0.7500 0.2350 1 Tm Tm3 2 0.2352 0.7500 0.6904 1 Tm Tm4 2 0.4165 0.2500 0.1139 1 Tm Tm5 2 0.4899 0.2500 0.6490 1 Te Te6 2 0.1572 0.2500 0.0355 1 Te Te7 2 0.3296 0.7500 0.4858 1 Te Te8 2 0.3851 0.2500 0.8574 1 Pd Pd9 2 0.0498 0.2500 0.6762 1 ]
agm003373083
Ag5La2Zn5
data_[La2Zn5Ag5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2878] _cell_length_b [5.7657] _cell_length_c [9.7873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [La2(ZnAg)5] _chemical_formula_sum '[La2 Zn5 Ag5]' _cell_volume [241.9646] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.5000 1 La La1 1 0.0000 0.5000 0.0000 1 Zn Zn2 2 0.0000 0.0000 0.1592 1 Zn Zn3 2 0.0000 0.5000 0.3341 1 Zn Zn4 1 0.5000 0.0000 0.0000 1 Ag Ag5 4 0.5000 0.2505 0.2433 1 Ag Ag6 1 0.5000 0.5000 0.5000 1 ]
mp-1016828
CdIrO3
data_[Cd1Ir1O3] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9587] _cell_length_b [3.9587] _cell_length_c [3.9587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdIrO3] _chemical_formula_sum '[Cd1 Ir1 O3]' _cell_volume [62.0379] _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 [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Ir Ir1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
oqmd-9960656
HoPdSi2Y
data_[Y4Ho4Si8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ho 1.2300 1.7500 1.0410 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.4879] _cell_length_b [4.2436] _cell_length_c [10.0892] _cell_angle_alpha [90.0000] _cell_angle_beta [118.0483] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [YHoSi2Pd] _chemical_formula_sum '[Y4 Ho4 Si8 Pd4]' _cell_volume [396.2929] _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 0.1867 0.0000 0.1066 1 Ho Ho1 4 0.0024 0.0000 0.3244 1 Si Si2 4 0.0180 0.5000 0.8855 1 Si Si3 4 0.1322 0.5000 0.5651 1 Pd Pd4 4 0.2252 0.5000 0.3620 1 ]
agm004864547
AcCe2ErP4
data_[Ac1Ce2Er1P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Ce 1.1200 1.8500 1.0800 Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.1860] _cell_length_b [4.1540] _cell_length_c [7.2108] _cell_angle_alpha [90.0000] _cell_angle_beta [109.4129] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [AcCe2ErP4] _chemical_formula_sum '[Ac1 Ce2 Er1 P4]' _cell_volume [203.0104] _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 [ Ac Ac0 1 0.5000 0.5000 0.0000 1 Ce Ce1 1 0.0000 0.0000 0.0000 1 Ce Ce2 1 0.0000 0.5000 0.5000 1 Er Er3 1 0.5000 0.0000 0.5000 1 P P4 2 0.2363 0.0000 0.7313 1 P P5 2 0.2468 0.5000 0.2620 1 ]
agm003639967
Cu5Er4Y
data_[Y1Er4Cu5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4259] _cell_length_b [3.4259] _cell_length_c [17.3969] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YEr4Cu5] _chemical_formula_sum '[Y1 Er4 Cu5]' _cell_volume [204.1861] _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 Er Er1 2 0.0000 0.0000 0.2016 1 Er Er2 2 0.0000 0.0000 0.4005 1 Cu Cu3 2 0.5000 0.5000 0.1036 1 Cu Cu4 2 0.5000 0.5000 0.3008 1 Cu Cu5 1 0.5000 0.5000 0.5000 1 ]
oqmd-5272564
EuO6Ta2
data_[Eu4Ta8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.0356] _cell_length_b [7.5674] _cell_length_c [5.4624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [EuTa2O6] _chemical_formula_sum '[Eu4 Ta8 O24]' _cell_volume [456.1645] _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 0.0422 0.2500 0.4577 1 Ta Ta1 8 0.1414 0.5056 0.9585 1 O O2 8 0.0251 0.5388 0.2264 1 O O3 8 0.2107 0.0587 0.6284 1 O O4 4 0.1244 0.7500 0.8413 1 O O5 4 0.1468 0.2500 0.0446 1 ]
agm006123436
AcSe6Sm5
data_[Ac2Sm10Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sm 1.1700 1.8500 1.2290 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.2956] _cell_length_b [12.6910] _cell_length_c [7.3257] _cell_angle_alpha [90.0000] _cell_angle_beta [109.5390] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcSm5Se6] _chemical_formula_sum '[Ac2 Sm10 Se12]' _cell_volume [639.2137] _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 Sm Sm1 4 0.0000 0.1618 0.5000 1 Sm Sm2 4 0.0000 0.3322 0.0000 1 Sm Sm3 2 0.0000 0.5000 0.5000 1 Se Se4 8 0.2415 0.3281 0.7416 1 Se Se5 4 0.2393 0.5000 0.2522 1 ]
agm005926032
Ge3LiTb3
data_[Li4Tb12Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.8494] _cell_length_b [4.3106] _cell_length_c [13.9930] _cell_angle_alpha [90.0000] _cell_angle_beta [110.1977] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li(TbGe)3] _chemical_formula_sum '[Li4 Tb12 Ge12]' _cell_volume [614.1793] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2428 0.0000 0.4064 1 Tb Tb1 4 0.0314 0.5000 0.3801 1 Tb Tb2 4 0.1000 0.5000 0.9221 1 Tb Tb3 4 0.2459 0.5000 0.2229 1 Ge Ge4 4 0.0357 0.0000 0.2317 1 Ge Ge5 4 0.1225 0.0000 0.0763 1 Ge Ge6 4 0.1262 0.0000 0.5513 1 ]
agm002480039
Ga3SrW
data_[Sr1Ga3W1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3379] _cell_length_b [5.3379] _cell_length_c [5.3379] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrGa3W] _chemical_formula_sum '[Sr1 Ga3 W1]' _cell_volume [152.0976] _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 [ Sr Sr0 1 0.0000 0.0000 0.0000 1 Ga Ga1 3 0.0000 0.0000 0.5000 1 W W2 1 0.5000 0.5000 0.5000 1 ]
agm001804125
KNPTe2
data_[K1Te2P1N1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3191] _cell_length_b [6.3191] _cell_length_c [4.8849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KTe2PN] _chemical_formula_sum '[K1 Te2 P1 N1]' _cell_volume [195.0611] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1 Te Te1 2 0.0000 0.5000 0.0000 1 P P2 1 0.5000 0.5000 0.5000 1 N N3 1 0.0000 0.0000 0.5000 1 ]
agm005990174
LiPt3Tm3
data_[Li4Tm12Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [9.4935] _cell_length_b [9.5099] _cell_length_c [6.6692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Li(TmPt)3] _chemical_formula_sum '[Li4 Tm12 Pt12]' _cell_volume [602.1112] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2320 0.0000 0.5000 1 Tm Tm1 4 0.0000 0.2409 0.0000 1 Tm Tm2 4 0.0000 0.2561 0.5000 1 Tm Tm3 4 0.2483 0.5000 0.0000 1 Pt Pt4 8 0.2500 0.2500 0.2535 1 Pt Pt5 4 0.0000 0.0000 0.2569 1 ]
agm005507561
As2Zn3
data_[Zn12As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.1890] _cell_length_b [5.1890] _cell_length_c [14.1613] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Zn3As2] _chemical_formula_sum '[Zn12 As8]' _cell_volume [381.3015] _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 [ Zn Zn0 8 0.0000 0.0000 0.4142 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 As As2 8 0.0000 0.0000 0.2399 1 ]
agm002997052
Mn2Os2Tc
data_[Mn4Tc2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.9976] _cell_length_b [6.9976] _cell_length_c [2.7107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Mn2TcOs2] _chemical_formula_sum '[Mn4 Tc2 Os4]' _cell_volume [132.7325] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1215 0.3785 0.0000 1 Tc Tc1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.1734 0.6734 0.5000 1 ]
agm005439544
CdSi
data_[Cd3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.2901] _cell_length_b [5.2901] _cell_length_c [5.2901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdSi] _chemical_formula_sum '[Cd3 Si3]' _cell_volume [148.0407] _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 0.5000 0.5000 1 Si Si1 3 0.0000 0.0000 0.5000 1 ]
agm005884981
La4PS2
data_[La8P2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.6934] _cell_length_b [4.1306] _cell_length_c [7.1320] _cell_angle_alpha [90.0000] _cell_angle_beta [117.0346] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La4PS2] _chemical_formula_sum '[La8 P2 S4]' _cell_volume [411.8101] _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 0.1269 0.5000 0.2854 1 La La1 4 0.1290 0.0000 0.8041 1 P P2 2 0.0000 0.0000 0.0000 1 S S3 4 0.2435 0.5000 0.7428 1 ]
agm001701170
F2OReSb
data_[Re1Sb1O1F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4842] _cell_length_b [4.4842] _cell_length_c [3.7525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ReSbOF2] _chemical_formula_sum '[Re1 Sb1 O1 F2]' _cell_volume [75.4565] _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 [ Re Re0 1 0.0000 0.0000 0.0000 1 Sb Sb1 1 0.5000 0.5000 0.5000 1 O O2 1 0.0000 0.0000 0.5000 1 F F3 2 0.0000 0.5000 0.0000 1 ]
agm005616488
Ag8Li2Zn3
data_[Li2Zn3Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [8.9920] _cell_length_b [2.8685] _cell_length_c [9.5509] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2977] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Li2Zn3Ag8] _chemical_formula_sum '[Li2 Zn3 Ag8]' _cell_volume [220.8588] _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 0.4610 0.5000 0.6250 1 Zn Zn1 2 0.0744 0.0000 0.7849 1 Zn Zn2 1 0.0000 0.5000 0.0000 1 Ag Ag3 2 0.1742 0.0000 0.5532 1 Ag Ag4 2 0.2196 0.5000 0.3135 1 Ag Ag5 2 0.3203 0.0000 0.1024 1 Ag Ag6 2 0.3628 0.5000 0.8499 1 ]
agm004458161
RbTc
data_[Rb8Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.6761] _cell_length_b [11.2101] _cell_length_c [11.5260] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [RbTc] _chemical_formula_sum '[Rb8 Tc8]' _cell_volume [604.1864] _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 [ Rb Rb0 4 0.2417 0.1286 0.6420 1 Rb Rb1 4 0.2485 0.5122 0.1371 1 Tc Tc2 4 0.1758 0.1957 0.0954 1 Tc Tc3 4 0.1761 0.2961 0.9133 1 ]
agm002914188
Ca2Ga2Pb
data_[Ca4Ga4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.8613] _cell_length_b [4.8613] _cell_length_c [12.2172] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca2Ga2Pb] _chemical_formula_sum '[Ca4 Ga4 Pb2]' _cell_volume [288.7236] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.2500 1 Ga Ga1 4 0.0000 0.0000 0.4035 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
agm005073978
CaCl6DyTl
data_[Ca2Dy2Tl2Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Dy 1.2200 1.7500 1.1310 Tl 1.6200 1.9000 1.3325 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [7.1198] _cell_length_b [7.1198] _cell_length_c [13.8139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CaDyTlCl6] _chemical_formula_sum '[Ca2 Dy2 Tl2 Cl12]' _cell_volume [606.4282] _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 0.3333 0.6667 0.2500 1 Dy Dy1 2 0.3333 0.6667 0.7500 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Cl Cl3 12 0.0106 0.3780 0.6406 1 ]
agm001753343
GaO2PPb
data_[Ga1P1Pb1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9228] _cell_length_b [3.9228] _cell_length_c [5.0779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaPPbO2] _chemical_formula_sum '[Ga1 P1 Pb1 O2]' _cell_volume [78.1410] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.0000 1 P P1 1 0.0000 0.0000 0.5000 1 Pb Pb2 1 0.5000 0.5000 0.5000 1 O O3 2 0.0000 0.5000 0.0000 1 ]
agm004446391
CrHf
data_[Hf6Cr6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.3498] _cell_length_b [7.3498] _cell_length_c [4.5542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfCr] _chemical_formula_sum '[Hf6 Cr6]' _cell_volume [213.0598] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 6 0.1714 0.3428 0.7500 1 Cr Cr1 6 0.1330 0.5665 0.2500 1 ]
agm002339441
Ge2IrTa
data_[Ta2Ge4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [2.9071] _cell_length_b [4.7633] _cell_length_c [9.3349] _cell_angle_alpha [90.0000] _cell_angle_beta [97.2335] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TaGe2Ir] _chemical_formula_sum '[Ta2 Ge4 Ir2]' _cell_volume [128.2339] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3891 0.7500 0.8049 1 Ge Ge1 2 0.1183 0.2500 0.9386 1 Ge Ge2 2 0.2307 0.2500 0.4500 1 Ir Ir3 2 0.1646 0.7500 0.3193 1 ]
agm005676675
Ag5F4N2
data_[Ag5N2F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [3.1554] _cell_length_b [6.1753] _cell_length_c [9.6506] _cell_angle_alpha [86.0710] _cell_angle_beta [89.0279] _cell_angle_gamma [75.3916] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ag5(NF2)2] _chemical_formula_sum '[Ag5 N2 F4]' _cell_volume [181.5403] _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 [ Ag Ag0 2 0.1274 0.7564 0.3946 1 Ag Ag1 2 0.4293 0.1543 0.3684 1 Ag Ag2 1 0.5000 0.0000 0.0000 1 N N3 2 0.4601 0.5760 0.0306 1 F F4 2 0.0083 0.9614 0.8165 1 F F5 2 0.2303 0.5206 0.6560 1 ]
agm005629506
Cd2Li4Pt3
data_[Li16Cd8Pt12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cd 1.6900 1.5500 1.0900 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cccm] _cell_length_a [7.5369] _cell_length_b [13.3204] _cell_length_c [5.5382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [66] _chemical_formula_structural [Li4Cd2Pt3] _chemical_formula_sum '[Li16 Cd8 Pt12]' _cell_volume [556.0133] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1592 0.0075 0.5000 1 Li Li1 8 0.1813 0.3338 0.5000 1 Cd Cd2 8 0.1623 0.6586 0.5000 1 Pt Pt3 8 0.0000 0.1655 0.2500 1 Pt Pt4 4 0.0000 0.5000 0.2500 1 ]
mp-1214692
Ba6NaNdO16Si4
data_[Ba12Na2Nd2Si8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [5.7834] _cell_length_b [20.3339] _cell_length_c [7.4539] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [Ba6NaNd(SiO4)4] _chemical_formula_sum '[Ba12 Na2 Nd2 Si8 O32]' _cell_volume [876.5698] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0865 0.3239 1 Ba Ba1 2 0.0000 0.2431 0.6618 1 Ba Ba2 2 0.0000 0.4123 0.9984 1 Ba Ba3 2 0.5000 0.0288 0.6713 1 Ba Ba4 2 0.5000 0.1698 0.0050 1 Ba Ba5 2 0.5000 0.3297 0.3210 1 Na Na6 2 0.0000 0.2528 0.1568 1 Nd Nd7 2 0.5000 0.4751 0.6677 1 Si Si8 2 0.0000 0.0877 0.8858 1 Si Si9 2 0.0000 0.4232 0.4423 1 Si Si10 2 0.5000 0.1716 0.4408 1 Si Si11 2 0.5000 0.3410 0.8795 1 O O12 4 0.2321 0.0522 0.9716 1 O O13 4 0.2432 0.4621 0.3742 1 O O14 4 0.2693 0.3029 0.9521 1 O O15 4 0.2702 0.2095 0.3583 1 O O16 2 0.0000 0.0817 0.6669 1 O O17 2 0.0000 0.1652 0.9550 1 O O18 2 0.0000 0.3502 0.3510 1 O O19 2 0.0000 0.4290 0.6598 1 O O20 2 0.5000 0.0954 0.3598 1 O O21 2 0.5000 0.1736 0.6602 1 O O22 2 0.5000 0.3580 0.6636 1 O O23 2 0.5000 0.4177 0.9733 1 ]
agm002839847
F2HIr
data_[H4Ir4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5068] _cell_length_b [4.5068] _cell_length_c [7.1579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [HIrF2] _chemical_formula_sum '[H4 Ir4 F8]' _cell_volume [145.3850] _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 0.0000 0.0000 0.0000 1 H H1 4 0.0000 0.0000 0.5000 1 F F2 8 0.0865 0.2500 0.6250 1 ]
agm003828301
KMo2Ru
data_[K4Mo8Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mo 2.1600 1.4500 0.7750 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5226] _cell_length_b [6.5226] _cell_length_c [6.5226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [KMo2Ru] _chemical_formula_sum '[K4 Mo8 Ru4]' _cell_volume [277.4963] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.5000 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 Ru Ru3 4 0.2500 0.2500 0.2500 1 ]
agm005006747
AuKLiTe2
data_[K4Li4Te8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmme] _cell_length_a [8.1250] _cell_length_b [12.7556] _cell_length_c [6.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [67] _chemical_formula_structural [KLiTe2Au] _chemical_formula_sum '[K4 Li4 Te8 Au4]' _cell_volume [685.1278] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.2500 0.7968 1 Li Li1 4 0.2500 0.0000 0.5000 1 Te Te2 8 0.0000 0.1165 0.3228 1 Au Au3 4 0.0000 0.0000 0.0000 1 ]
agm002748544
Ge2SbV
data_[V4Ge8Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8088] _cell_length_b [6.8088] _cell_length_c [6.8088] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VGe2Sb] _chemical_formula_sum '[V4 Ge8 Sb4]' _cell_volume [315.6565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 Ge Ge1 8 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.5000 1 ]
agm005055721
BaN4ReSm
data_[Ba2Sm2Re2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sm 1.1700 1.8500 1.2290 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.0631] _cell_length_b [5.9955] _cell_length_c [7.4815] _cell_angle_alpha [90.0000] _cell_angle_beta [106.6391] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaSmReN4] _chemical_formula_sum '[Ba2 Sm2 Re2 N8]' _cell_volume [260.5751] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.2834 0.2500 0.0728 1 Sm Sm1 2 0.2060 0.2500 0.5459 1 Re Re2 2 0.2524 0.7500 0.3303 1 N N3 4 0.0540 0.5095 0.2961 1 N N4 2 0.4404 0.7500 0.1763 1 N N5 2 0.4418 0.7500 0.5651 1 ]
mp-673128
CuLiO4P
data_[Li4Cu4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2107] _cell_length_b [6.2490] _cell_length_c [10.5062] _cell_angle_alpha [89.8252] _cell_angle_beta [89.4037] _cell_angle_gamma [89.8435] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiCuPO4] _chemical_formula_sum '[Li4 Cu4 P4 O16]' _cell_volume [342.0798] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.1769 0.0126 0.6571 1 Li Li1 1 0.3332 0.4813 0.1678 1 Li Li2 1 0.8052 0.0245 0.3303 1 Li Li3 1 0.8058 0.4782 0.3349 1 Cu Cu4 1 0.2048 0.7513 0.4125 1 Cu Cu5 1 0.2750 0.7482 0.9188 1 Cu Cu6 1 0.6890 0.4795 0.8245 1 Cu Cu7 1 0.7131 0.0049 0.8361 1 P P8 1 0.1935 0.2530 0.9240 1 P P9 1 0.3164 0.2497 0.4229 1 P P10 1 0.6835 0.7514 0.5834 1 P P11 1 0.8112 0.7509 0.0954 1 O O12 1 0.1123 0.7295 0.0817 1 O O13 1 0.1914 0.0449 0.3579 1 O O14 1 0.1986 0.4540 0.3501 1 O O15 1 0.2363 0.2548 0.5615 1 O O16 1 0.2724 0.2503 0.0596 1 O O17 1 0.2913 0.0491 0.8467 1 O O18 1 0.2997 0.4579 0.8495 1 O O19 1 0.3873 0.7757 0.5787 1 O O20 1 0.6058 0.2496 0.3976 1 O O21 1 0.6993 0.5526 0.1600 1 O O22 1 0.7100 0.7518 0.9474 1 O O23 1 0.7387 0.9590 0.1584 1 O O24 1 0.7600 0.5432 0.6542 1 O O25 1 0.7973 0.7492 0.4460 1 O O26 1 0.8008 0.9406 0.6616 1 O O27 1 0.8919 0.2546 0.9039 1 ]
agm001486223
CsCu2ILa
data_[Cs1La1Cu2I1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6356] _cell_length_b [5.6356] _cell_length_c [6.3684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsLaCu2I] _chemical_formula_sum '[Cs1 La1 Cu2 I1]' _cell_volume [202.2587] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1 La La1 1 0.0000 0.0000 0.0000 1 Cu Cu2 2 0.0000 0.5000 0.0000 1 I I3 1 0.0000 0.0000 0.5000 1 ]
agm003373860
Ac5Pr2Sn5
data_[Ac10Pr4Sn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pr 1.1300 1.8500 1.0600 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.7594] _cell_length_b [4.7221] _cell_length_c [13.6305] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac5Pr2Sn5] _chemical_formula_sum '[Ac10 Pr4 Sn10]' _cell_volume [959.1214] _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 0.1605 0.5000 0.0445 1 Ac Ac1 4 0.2356 0.5000 0.3505 1 Ac Ac2 2 0.0000 0.5000 0.5000 1 Pr Pr3 4 0.0478 0.0000 0.7896 1 Sn Sn4 4 0.1128 0.0000 0.4178 1 Sn Sn5 4 0.1885 0.5000 0.7945 1 Sn Sn6 2 0.0000 0.0000 0.0000 1 ]
agm005042307
BBaGeRh3
data_[Ba4Ge4B4Rh12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9677] _cell_length_b [12.5046] _cell_length_c [5.9059] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaGeBRh3] _chemical_formula_sum '[Ba4 Ge4 B4 Rh12]' _cell_volume [440.7255] _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 0.2500 0.7500 1 Ge Ge1 4 0.0000 0.3922 0.2500 1 B B2 4 0.0000 0.0308 0.2500 1 Rh Rh3 8 0.2414 0.0000 0.0000 1 Rh Rh4 4 0.0000 0.1929 0.2500 1 ]
agm004853675
GeSSb2Th4
data_[Th4Ge1Sb2S1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4382] _cell_length_b [4.3221] _cell_length_c [7.6456] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2197] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [Th4GeSb2S] _chemical_formula_sum '[Th4 Ge1 Sb2 S1]' _cell_volume [232.0981] _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 [ Th Th0 2 0.2352 0.0000 0.7193 1 Th Th1 2 0.2542 0.5000 0.2771 1 Ge Ge2 1 0.5000 0.0000 0.5000 1 Sb Sb3 1 0.0000 0.0000 0.0000 1 Sb Sb4 1 0.5000 0.5000 0.0000 1 S S5 1 0.0000 0.5000 0.5000 1 ]
agm001326575
AuCdEuSr
data_[Sr4Eu4Cd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Eu 1.2000 1.8500 1.1985 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7745] _cell_length_b [7.7745] _cell_length_c [7.7745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SrEuCdAu] _chemical_formula_sum '[Sr4 Eu4 Cd4 Au4]' _cell_volume [469.9104] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Eu Eu1 4 0.0000 0.0000 0.0000 1 Cd Cd2 4 0.2500 0.2500 0.7500 1 Au Au3 4 0.2500 0.2500 0.2500 1 ]
agm002540145
CaNO3
data_[Ca1N1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4935] _cell_length_b [4.4935] _cell_length_c [4.4935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaNO3] _chemical_formula_sum '[Ca1 N1 O3]' _cell_volume [90.7287] _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 N N1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
agm004956128
Br6K2NdTl
data_[K6Nd3Tl3Br18] 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 Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.1719] _cell_length_b [8.1719] _cell_length_c [21.3973] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [K2NdTlBr6] _chemical_formula_sum '[K6 Nd3 Tl3 Br18]' _cell_volume [1237.4830] _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 [ K K0 3 0.0000 0.0000 0.4722 1 K K1 3 0.0000 0.0000 0.9820 1 Nd Nd2 3 0.0000 0.0000 0.6773 1 Tl Tl3 3 0.0000 0.0000 0.1869 1 Br Br4 9 0.0135 0.3880 0.4157 1 Br Br5 9 0.0612 0.6806 0.2581 1 ]
agm005880951
Li2PtSi2
data_[Li8Si8Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.9556] _cell_length_b [4.1810] _cell_length_c [7.8373] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1935] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Si2Pt] _chemical_formula_sum '[Li8 Si8 Pt4]' _cell_volume [314.8219] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1051 0.0000 0.3766 1 Li Li1 4 0.1631 0.0000 0.0296 1 Si Si2 4 0.0453 0.5000 0.1504 1 Si Si3 4 0.0976 0.5000 0.6464 1 Pt Pt4 4 0.2173 0.0000 0.7181 1 ]
agm005447065
LiMnPb4
data_[Li4Mn4Pb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0754] _cell_length_b [9.0754] _cell_length_c [9.0754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMnPb4] _chemical_formula_sum '[Li4 Mn4 Pb16]' _cell_volume [747.4820] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Pb Pb2 16 0.1254 0.1254 0.6254 1 ]
agm004735279
AsAu3Ba8I4
data_[Ba24As3Au9I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 As 2.1800 1.1500 0.6600 Au 2.5400 1.3500 1.0700 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [9.5782] _cell_length_b [9.5782] _cell_length_c [26.1780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ba8AsAu3I4] _chemical_formula_sum '[Ba24 As3 Au9 I12]' _cell_volume [2079.8842] _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 [ Ba Ba0 18 0.0041 0.5020 0.7359 1 Ba Ba1 6 0.0000 0.0000 0.2639 1 As As2 3 -0.0000 -0.0000 0.0000 1 Au Au3 9 0.0000 0.5000 0.0000 1 I I4 9 0.0000 0.5000 0.5000 1 I I5 3 -0.0000 -0.0000 0.5000 1 ]
agm2000097644
GeSeTe
data_[Ge2Te2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [15.0000] _cell_length_b [6.4684] _cell_length_c [8.9905] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [GeTeSe] _chemical_formula_sum '[Ge2 Te2 Se2]' _cell_volume [872.3067] _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 [ Ge Ge0 2 0.5000 0.4139 0.6963 1 Te Te1 2 0.5000 0.0203 0.7305 1 Se Se2 2 0.5000 0.3028 0.9600 1 ]
agm001594662
CaMoOSr2
data_[Sr2Ca1Mo1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ca 1.0000 1.8000 1.1400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.6075] _cell_length_b [5.6075] _cell_length_c [4.5183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2CaMoO] _chemical_formula_sum '[Sr2 Ca1 Mo1 O1]' _cell_volume [142.0754] _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 [ Sr Sr0 2 0.0000 0.5000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm003684248
AcCd6Li12
data_[Li36Ac3Cd18] 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 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [11.8595] _cell_length_b [11.8595] _cell_length_c [10.1739] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li12AcCd6] _chemical_formula_sum '[Li36 Ac3 Cd18]' _cell_volume [1239.2333] _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 [ Li Li0 18 0.0000 0.3920 0.5000 1 Li Li1 18 0.0917 0.1833 0.3339 1 Ac Ac2 3 0.0000 0.0000 0.0000 1 Cd Cd3 18 0.0204 0.5102 0.2575 1 ]
agm003529427
Cu2PdSc8
data_[Sc16Cu4Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.0370] _cell_length_b [4.7439] _cell_length_c [6.3576] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8925] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sc8Cu2Pd] _chemical_formula_sum '[Sc16 Cu4 Pd2]' _cell_volume [457.6208] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0302 0.0000 0.7813 1 Sc Sc1 4 0.0946 0.5000 0.4557 1 Sc Sc2 4 0.1709 0.5000 0.9756 1 Sc Sc3 4 0.1961 0.0000 0.3124 1 Cu Cu4 4 0.1813 0.0000 0.7069 1 Pd Pd5 2 0.0000 0.5000 0.0000 1 ]
agm003378668
Ga4Ho3Pr4
data_[Pr8Ho6Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ho 1.2300 1.7500 1.0410 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.5510] _cell_length_b [9.1290] _cell_length_c [18.5554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr4Ho3Ga4] _chemical_formula_sum '[Pr8 Ho6 Ga8]' _cell_volume [601.5113] _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 [ Pr Pr0 8 0.0000 0.1749 0.3342 1 Ho Ho1 4 0.0000 0.0000 0.0920 1 Ho Ho2 2 0.0000 0.5000 0.0000 1 Ga Ga3 4 0.0000 0.2770 0.5000 1 Ga Ga4 4 0.0000 0.5000 0.2798 1 ]
agm004019402
Ag2MgTc
data_[Mg2Tc2Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tc 1.9000 1.3500 0.7417 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.5857] _cell_length_b [2.7335] _cell_length_c [5.1977] _cell_angle_alpha [90.0000] _cell_angle_beta [98.0131] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [MgTcAg2] _chemical_formula_sum '[Mg2 Tc2 Ag4]' _cell_volume [134.8611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.4988 0.0000 0.4912 1 Tc Tc1 2 0.2507 0.5000 0.2528 1 Ag Ag2 2 0.0017 0.0000 0.0066 1 Ag Ag3 2 0.2488 0.0000 0.7493 1 ]
agm001811752
Gd2SnTm
data_[Gd2Tm1Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1847] _cell_length_b [4.1847] _cell_length_c [6.6456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Gd2TmSn] _chemical_formula_sum '[Gd2 Tm1 Sn1]' _cell_volume [116.3767] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.0000 0.0000 0.2660 1 Tm Tm1 1 0.5000 0.5000 0.0000 1 Sn Sn2 1 0.5000 0.5000 0.5000 1 ]
agm004890119
Cr2O8PmTh
data_[Pm2Th2Cr4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Th 1.3000 1.8000 1.0800 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [7.3452] _cell_length_b [7.3452] _cell_length_c [6.5341] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [PmThCr2O8] _chemical_formula_sum '[Pm2 Th2 Cr4 O16]' _cell_volume [352.5295] _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 0.5000 0.7500 1 Th Th1 2 0.0000 0.0000 0.0000 1 Cr Cr2 2 0.0000 0.0000 0.5000 1 Cr Cr3 2 0.0000 0.5000 0.2500 1 O O4 8 0.0000 0.1792 0.6698 1 O O5 8 0.0000 0.3145 0.0686 1 ]
agm004260972
SiW3
data_[Si1W3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [2.7470] _cell_length_b [4.3921] _cell_length_c [5.2819] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0271] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SiW3] _chemical_formula_sum '[Si1 W3]' _cell_volume [61.5488] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 1 0.0000 0.0000 0.0000 1 W W1 2 0.2667 0.5000 0.7562 1 W W2 1 0.5000 0.0000 0.5000 1 ]
agm002753277
IrSbZr2
data_[Zr8Sb4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.8721] _cell_length_b [6.8721] _cell_length_c [6.8721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Zr2SbIr] _chemical_formula_sum '[Zr8 Sb4 Ir4]' _cell_volume [324.5464] _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 Sb Sb1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.0000 0.0000 0.5000 1 ]
agm004576506
KN6Pr2Re2
data_[K1Pr2Re2N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.2890] _cell_length_b [6.8305] _cell_length_c [6.9112] _cell_angle_alpha [97.6719] _cell_angle_beta [113.5632] _cell_angle_gamma [115.3771] _symmetry_Int_Tables_number [2] _chemical_formula_structural [KPr2(ReN3)2] _chemical_formula_sum '[K1 Pr2 Re2 N6]' _cell_volume [228.6089] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.5000 0.5000 1 Pr Pr1 2 0.3581 0.1698 0.7796 1 Re Re2 2 0.2258 0.1665 0.1836 1 N N3 2 0.1378 0.1684 0.4094 1 N N4 2 0.2971 0.4104 0.0945 1 N N5 2 0.4699 0.0840 0.2152 1 ]
agm004263367
HgSiTl2
data_[Tl4Si2Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [4.7073] _cell_length_b [5.3708] _cell_length_c [8.3361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [Tl2SiHg] _chemical_formula_sum '[Tl4 Si2 Hg2]' _cell_volume [210.7533] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.9583 1 Tl Tl1 2 0.0000 0.5000 0.2789 1 Si Si2 2 0.0000 0.5000 0.7175 1 Hg Hg3 2 0.0000 0.0000 0.5453 1 ]
agm001817986
Br12Cd5Hg3
data_[Cd40Hg24Br96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [17.5899] _cell_length_b [17.5899] _cell_length_c [17.5899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Cd5(HgBr4)3] _chemical_formula_sum '[Cd40 Hg24 Br96]' _cell_volume [5442.4036] _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 [ Cd Cd0 24 0.0000 0.2500 0.3750 1 Cd Cd1 16 0.0000 0.0000 0.0000 1 Hg Hg2 24 0.0000 0.2500 0.1250 1 Br Br3 96 0.0308 0.5574 0.3529 1 ]
agm002827041
F2MgTl
data_[Mg8Tl8F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.7623] _cell_length_b [8.7623] _cell_length_c [8.7623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MgTlF2] _chemical_formula_sum '[Mg8 Tl8 F16]' _cell_volume [672.7620] _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 [ Mg Mg0 8 0.0000 0.0000 0.0000 1 Tl Tl1 8 0.0000 0.0000 0.5000 1 F F2 16 0.1250 0.1250 0.1250 1 ]
agm003429698
InTe2Tm3
data_[Tm6In2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.1744] _cell_length_b [6.1214] _cell_length_c [13.4271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Tm3InTe2] _chemical_formula_sum '[Tm6 In2 Te4]' _cell_volume [343.1055] _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 4 0.0000 0.5000 0.1629 1 Tm Tm1 2 0.0000 0.5000 0.5000 1 In In2 2 0.0000 0.0000 0.5000 1 Te Te3 4 0.0000 0.0000 0.1695 1 ]
agm003501588
I6ScTl2
data_[Sc2Tl4I12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.7918] _cell_length_b [18.1997] _cell_length_c [10.3496] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Sc(TlI3)2] _chemical_formula_sum '[Sc2 Tl4 I12]' _cell_volume [714.2268] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.5000 0.0000 0.9949 1 Tl Tl1 4 0.0000 0.1666 0.5067 1 I I2 4 0.0000 0.1056 0.8896 1 I I3 4 0.5000 0.2179 0.2234 1 I I4 2 0.0000 0.0000 0.2078 1 I I5 2 0.5000 0.0000 0.5580 1 ]
oqmd-9941666
H3RuTi
data_[Ti4H12Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.5032] _cell_length_b [10.0767] _cell_length_c [4.3712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TiH3Ru] _chemical_formula_sum '[Ti4 H12 Ru4]' _cell_volume [154.3068] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.1311 0.7500 1 H H1 8 0.0000 0.3013 0.0326 1 H H2 4 0.0000 0.0809 0.2500 1 Ru Ru3 4 0.0000 0.4191 0.7500 1 ]
agm005086666
CuF6HgTl
data_[Tl2Cu2Hg2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Hg 2.0000 1.5000 1.2450 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.7332] _cell_length_b [5.7332] _cell_length_c [9.8162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [TlCuHgF6] _chemical_formula_sum '[Tl2 Cu2 Hg2 F12]' _cell_volume [279.4250] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 Hg Hg2 2 0.3333 0.6667 0.7500 1 F F3 12 0.0399 0.3597 0.1336 1 ]
agm005741121
Cd6LiTh
data_[Li3Th3Cd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Th 1.3000 1.8000 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.8943] _cell_length_b [4.8943] _cell_length_c [26.3150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiThCd6] _chemical_formula_sum '[Li3 Th3 Cd18]' _cell_volume [545.9002] _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 [ Li Li0 3 0.0000 0.0000 0.0000 1 Th Th1 3 -0.0000 -0.0000 0.5000 1 Cd Cd2 6 0.0000 0.0000 0.1083 1 Cd Cd3 6 0.0000 0.0000 0.2507 1 Cd Cd4 6 0.0000 0.0000 0.3679 1 ]
agm001186557
ErPaV4
data_[Er4Pa4V16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Pa 1.5000 1.8000 1.0400 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4947] _cell_length_b [7.4947] _cell_length_c [7.4947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ErPaV4] _chemical_formula_sum '[Er4 Pa4 V16]' _cell_volume [420.9868] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.2500 0.2500 0.2500 1 V V2 16 0.1233 0.1233 0.6233 1 ]
agm003415072
Ho2SmTl3
data_[Sm1Ho2Tl3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ho 1.2300 1.7500 1.0410 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7693] _cell_length_b [3.7693] _cell_length_c [11.6516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SmHo2Tl3] _chemical_formula_sum '[Sm1 Ho2 Tl3]' _cell_volume [165.5387] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.5000 0.5000 0.5000 1 Ho Ho1 2 0.5000 0.5000 0.1631 1 Tl Tl2 2 0.0000 0.0000 0.3256 1 Tl Tl3 1 0.0000 0.0000 0.0000 1 ]
oqmd-1929011
In7K2Sr
data_[K8Sr4In28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sr 0.9500 2.0000 1.3200 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1176] _cell_length_b [12.1687] _cell_length_c [20.1465] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2SrIn7] _chemical_formula_sum '[K8 Sr4 In28]' _cell_volume [1254.6186] _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 0.0000 0.1603 0.0524 1 Sr Sr1 4 0.0000 0.3412 0.2500 1 In In2 8 0.0000 0.1219 0.6301 1 In In3 8 0.0000 0.3603 0.6749 1 In In4 8 0.0000 0.4577 0.0719 1 In In5 4 0.0000 0.0443 0.2500 1 ]
oqmd-3288494
GeNiRhY
data_[Y4Ni4Ge4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4027] _cell_length_b [6.4027] _cell_length_c [6.4027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YNiGeRh] _chemical_formula_sum '[Y4 Ni4 Ge4 Rh4]' _cell_volume [262.4754] _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 Ni Ni1 4 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
agm004852854
CeCs2MnS4
data_[Cs8Ce4Mn4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.5050] _cell_length_b [11.7180] _cell_length_c [8.5033] _cell_angle_alpha [90.0000] _cell_angle_beta [118.4852] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Cs2CeMnS4] _chemical_formula_sum '[Cs8 Ce4 Mn4 S16]' _cell_volume [1007.5959] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.0000 1 Cs Cs1 4 0.2500 0.2500 0.0000 1 Ce Ce2 4 0.0000 0.0000 0.0000 1 Mn Mn3 4 0.2500 0.2500 0.5000 1 S S4 8 0.0700 0.2285 0.5551 1 S S5 8 0.1807 0.0442 0.3646 1 ]
agm005811321
Pm2RuZn16
data_[Pm6Zn48Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [9.0337] _cell_length_b [9.0337] _cell_length_c [13.1911] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Pm2Zn16Ru] _chemical_formula_sum '[Pm6 Zn48 Ru3]' _cell_volume [932.2615] _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 [ Pm Pm0 3 0.0000 0.0000 0.3400 1 Pm Pm1 3 0.0000 0.0000 0.6728 1 Zn Zn2 18 0.0480 0.3811 0.6645 1 Zn Zn3 9 0.0011 0.5006 0.1500 1 Zn Zn4 9 0.0088 0.5044 0.4988 1 Zn Zn5 9 0.1720 0.8280 0.1833 1 Zn Zn6 3 0.0000 0.0000 0.1012 1 Ru Ru7 3 0.0000 0.0000 0.9024 1 ]
agm005715357
Ag3Er2Mg
data_[Er4Mg2Ag6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.9937] _cell_length_b [4.9937] _cell_length_c [12.1698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Er2MgAg3] _chemical_formula_sum '[Er4 Mg2 Ag6]' _cell_volume [262.8236] _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 0.3333 0.6667 0.1762 1 Er Er1 1 0.0000 0.0000 0.0000 1 Er Er2 1 0.0000 0.0000 0.5000 1 Mg Mg3 2 0.3333 0.6667 0.6653 1 Ag Ag4 2 0.0000 0.0000 0.2536 1 Ag Ag5 2 0.3333 0.6667 0.4220 1 Ag Ag6 2 0.3333 0.6667 0.9164 1 ]
agm001544040
HLa2PdTi
data_[La2Ti1H1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8242] _cell_length_b [5.8242] _cell_length_c [4.7035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La2TiHPd] _chemical_formula_sum '[La2 Ti1 H1 Pd1]' _cell_volume [159.5501] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.0000 1 Ti Ti1 1 0.0000 0.0000 0.5000 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 H H3 1 0.5000 0.5000 0.5000 1 ]
agm003961052
BeLa2W
data_[La4Be2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1839] _cell_length_b [4.3275] _cell_length_c [11.0557] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [La2BeW] _chemical_formula_sum '[La4 Be2 W2]' _cell_volume [200.1747] _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 0.1087 1 La La1 2 0.5000 0.0000 0.3909 1 Be Be2 2 0.5000 0.0000 0.6976 1 W W3 2 0.0000 0.0000 0.8016 1 ]
agm001346248
CoCuLaLu
data_[La4Lu4Co4Cu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Lu 1.2700 1.7500 1.0010 Co 1.8800 1.3500 0.7683 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9098] _cell_length_b [6.9098] _cell_length_c [6.9098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LaLuCoCu] _chemical_formula_sum '[La4 Lu4 Co4 Cu4]' _cell_volume [329.9107] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Lu Lu1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.7500 1 Cu Cu3 4 0.2500 0.2500 0.2500 1 ]
agm003471606
CoTb5Tl2
data_[Tb20Tl8Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.1962] _cell_length_b [16.9048] _cell_length_c [12.4741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Tb5Tl2Co] _chemical_formula_sum '[Tb20 Tl8 Co4]' _cell_volume [1095.7431] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.0810 0.1049 1 Tb Tb1 8 0.0000 0.2958 0.0843 1 Tb Tb2 4 0.0000 0.2900 0.7500 1 Tl Tl3 8 0.0000 0.1056 0.6344 1 Co Co4 4 0.0000 0.1912 0.2500 1 ]