c-bone/lematerial_clean · Datasets at Hugging Face

Database stringlengths 6 13	Reduced Formula stringlengths 1 23	CIF stringlengths 760 15.5k
agm006056956	Br6Na4V	data_[Na24V6Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.0929] _cell_length_b [12.0929] _cell_length_c [14.3756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Na4VBr6] _chemical_formula_sum '[Na24 V6 Br36]' _cell_volume [1820.6192] _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 [ Na Na0 18 0.0000 0.3845 0.7500 1 Na Na1 6 0.0000 0.0000 0.2500 1 V V2 6 0.0000 0.0000 0.0000 1 Br Br3 36 0.0419 0.8459 0.3946 1 ]
agm004447019	Co	data_[Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.6274] _cell_length_b [10.6274] _cell_length_c [2.3523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co] _chemical_formula_sum '[Co16]' _cell_volume [265.6718] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 16 0.1057 0.2565 0.5000 1 ]
agm006112317	CePr5Tl6	data_[Ce2Pr10Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5767] _cell_length_b [16.7345] _cell_length_c [7.8129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CePr5Tl6] _chemical_formula_sum '[Ce2 Pr10 Tl12]' _cell_volume [729.1315] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.3330 0.0000 1 Pr Pr2 4 0.0000 0.3338 0.5000 1 Pr Pr3 2 0.0000 0.0000 0.5000 1 Tl Tl4 8 0.0000 0.1665 0.2502 1 Tl Tl5 4 0.0000 0.5000 0.2485 1 ]
agm003463829	CsIn4Tl2	data_[Cs3Tl6In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3655] _cell_length_b [5.3655] _cell_length_c [29.5187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs(TlIn2)2] _chemical_formula_sum '[Cs3 Tl6 In12]' _cell_volume [735.9433] _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 [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.0000 0.2511 1 In In2 6 0.0000 0.0000 0.4461 1 In In3 6 0.0000 0.0000 0.8577 1 ]
agm002672476	F2SSi	data_[Si4S4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0353] _cell_length_b [6.0353] _cell_length_c [6.0353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SiSF2] _chemical_formula_sum '[Si4 S4 F8]' _cell_volume [219.8313] _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 [ Si Si0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]
agm004532913	Au4Ga3Pm2Sc	data_[Pm2Sc1Ga3Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3394] _cell_length_b [4.3394] _cell_length_c [11.3876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2ScGa3Au4] _chemical_formula_sum '[Pm2 Sc1 Ga3 Au4]' _cell_volume [214.4369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7734 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.1309 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 Au Au4 2 0.0000 0.5000 0.3521 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]
oqmd-7244947	Pb2SiTc	data_[Si4Tc4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0077] _cell_length_b [7.0077] _cell_length_c [7.0077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SiTcPb2] _chemical_formula_sum '[Si4 Tc4 Pb8]' _cell_volume [344.1335] _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 [ Tc Tc0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]
agm005962822	CS3Y6	data_[Y12C2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4056] _cell_length_b [7.1911] _cell_length_c [11.2318] _cell_angle_alpha [90.0000] _cell_angle_beta [119.7218] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Y6CS3] _chemical_formula_sum '[Y12 C2 S6]' _cell_volume [449.3112] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0993 0.7030 0.9372 1 Y Y1 4 0.2417 0.1707 0.9183 1 Y Y2 4 0.3897 0.5255 0.7291 1 C C3 2 0.0000 0.0000 0.0000 1 S S4 4 0.1649 0.6224 0.2128 1 S S5 2 0.5000 0.0000 0.5000 1 ]
agm004260174	PSe2Ta	data_[Ta2P2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2103] _cell_length_b [4.2103] _cell_length_c [7.8194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TaPSe2] _chemical_formula_sum '[Ta2 P2 Se4]' _cell_volume [138.6135] _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 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.2500 1 Se Se2 2 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.5000 0.7500 1 ]
agm003604827	CaLiPr	data_[Li2Ca2Pr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7275] _cell_length_b [3.7275] _cell_length_c [16.8724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiCaPr] _chemical_formula_sum '[Li2 Ca2 Pr2]' _cell_volume [203.0229] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.0618 1 Ca Ca1 2 0.0000 0.0000 0.2237 1 Pr Pr2 2 0.3333 0.6667 0.5873 1 ]
agm003340188	La4N2Sb3	data_[La8Sb6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8458] _cell_length_b [4.3039] _cell_length_c [10.6098] _cell_angle_alpha [90.0000] _cell_angle_beta [126.1332] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La4Sb3N2] _chemical_formula_sum '[La8 Sb6 N4]' _cell_volume [547.5176] _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 0.1225 0.0000 0.3930 1 La La1 4 0.1963 0.5000 0.1609 1 Sb Sb2 4 0.0851 0.5000 0.6613 1 Sb Sb3 2 0.0000 0.0000 0.0000 1 N N4 4 0.1970 0.5000 0.3646 1 ]
agm005198201	AsPTbY	data_[Tb1Y1As1P1] 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 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0769] _cell_length_b [4.0769] _cell_length_c [5.7677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbYAsP] _chemical_formula_sum '[Tb1 Y1 As1 P1]' _cell_volume [95.8665] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 As As2 1 0.5000 0.5000 0.5000 1 P P3 1 0.0000 0.0000 0.0000 1 ]
agm001458934	BiBrFe2Zn	data_[Zn1Fe2Bi1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8002] _cell_length_b [4.8002] _cell_length_c [5.0227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnFe2BiBr] _chemical_formula_sum '[Zn1 Fe2 Bi1 Br1]' _cell_volume [115.7321] _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 [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]
oqmd-6438752	Nd2Si2Ti	data_[Nd4Ti2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5173] _cell_length_b [4.5173] _cell_length_c [13.8406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Nd2TiSi2] _chemical_formula_sum '[Nd4 Ti2 Si4]' _cell_volume [244.5885] _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 [ Nd Nd0 4 0.3333 0.6667 0.6074 1 Ti Ti1 2 0.0000 0.0000 0.2500 1 Si Si2 2 0.0000 0.0000 0.0000 1 Si Si3 2 0.3333 0.6667 0.2500 1 ]
agm004644996	Ac6I3Ir2Te	data_[Ac12Te2Ir4I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9429] _cell_length_b [13.7462] _cell_length_c [8.9200] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6TeIr2I3] _chemical_formula_sum '[Ac12 Te2 Ir4 I6]' _cell_volume [929.8917] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2496 0.1848 0.1917 1 Ac Ac1 4 0.1946 0.5000 0.1905 1 Te Te2 2 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.3328 0.0000 1 I I4 4 0.0000 0.1586 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]
oqmd-2590044	BCuLiZr	data_[Li4Zr4Cu4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8518] _cell_length_b [5.8518] _cell_length_c [5.8518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiZrCuB] _chemical_formula_sum '[Li4 Zr4 Cu4 B4]' _cell_volume [200.3883] _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 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.0000 1 ]
oqmd-8957992	CrCsPdTe3	data_[Cs4Cr4Te12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.3778] _cell_length_b [4.0251] _cell_length_c [10.7022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsCrTe3Pd] _chemical_formula_sum '[Cs4 Cr4 Te12 Pd4]' _cell_volume [748.5921] _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 0.2345 0.2500 0.4477 1 Cr Cr1 4 0.0159 0.2500 0.1691 1 Te Te2 4 0.0755 0.2500 0.9281 1 Te Te3 4 0.0825 0.7500 0.6361 1 Te Te4 4 0.1179 0.7500 0.2186 1 Pd Pd5 4 0.0154 0.7500 0.4025 1 ]
agm001404814	AcEuInLa	data_[Ac4La4Eu4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2374] _cell_length_b [8.2374] _cell_length_c [8.2374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLaEuIn] _chemical_formula_sum '[Ac4 La4 Eu4 In4]' _cell_volume [558.9431] _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 Ac Ac1 4 0.2500 0.2500 0.2500 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 In In3 4 0.2500 0.2500 0.7500 1 ]
agm001275002	HfThZr	data_[Hf1Th1Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.1778] _cell_length_b [5.1778] _cell_length_c [3.3771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [HfThZr] _chemical_formula_sum '[Hf1 Th1 Zr1]' _cell_volume [78.4101] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.7641 1 Th Th1 1 0.6667 0.3333 0.3300 1 Zr Zr2 1 0.3333 0.6667 0.9059 1 ]
oqmd-9155652	CoS3TiTl	data_[Ti4Tl4Co4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4987] _cell_length_b [14.5242] _cell_length_c [9.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TiTlCoS3] _chemical_formula_sum '[Ti4 Tl4 Co4 S12]' _cell_volume [473.9878] _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 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.2510 0.7500 1 Co Co2 4 0.0000 0.4671 0.2500 1 S S3 8 0.0000 0.3838 0.0502 1 S S4 4 0.0000 0.0599 0.2500 1 ]
agm005719189	La7Tb16Tm6	data_[La28Tb64Tm24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.9793] _cell_length_b [15.9793] _cell_length_c [15.9793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La7(Tb8Tm3)2] _chemical_formula_sum '[La28 Tb64 Tm24]' _cell_volume [4080.1396] _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 32 0.1298 0.1298 0.1298 1 Tb Tb1 32 0.1500 0.1500 0.3500 1 La La2 24 0.0000 0.2500 0.2500 1 La La3 4 0.0000 0.0000 0.0000 1 Tm Tm4 24 0.0000 0.0000 0.2524 1 ]
agm001035168	NdSbTe	data_[Nd4Sb4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0649] _cell_length_b [4.0649] _cell_length_c [23.4584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdSbTe] _chemical_formula_sum '[Nd4 Sb4 Te4]' _cell_volume [387.6196] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3639 1 Sb Sb1 4 0.0000 0.0000 0.2154 1 Te Te2 4 0.0000 0.0000 0.0736 1 ]
agm001658585	HIr2LiPd	data_[Li1H1Ir2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8267] _cell_length_b [3.8267] _cell_length_c [4.0147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHIr2Pd] _chemical_formula_sum '[Li1 H1 Ir2 Pd1]' _cell_volume [58.7900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]
agm002836326	HMoNb2	data_[Nb8Mo4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0178] _cell_length_b [6.0178] _cell_length_c [6.4224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Nb2MoH] _chemical_formula_sum '[Nb8 Mo4 H4]' _cell_volume [232.5813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.1669 0.2500 0.6250 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.0000 0.5000 1 ]
agm005539800	Cd11Sn	data_[Cd44Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [12.1975] _cell_length_b [12.1975] _cell_length_c [7.7243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Cd11Sn] _chemical_formula_sum '[Cd44 Sn4]' _cell_volume [1149.2137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 32 0.1201 0.1994 0.7954 1 Cd Cd1 8 0.0000 0.2500 0.1250 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]
mp-1197260	F15HXe2	data_[H4Xe8F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [11.0171] _cell_length_b [15.7750] _cell_length_c [6.5549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [HXe2F15] _chemical_formula_sum '[H4 Xe8 F60]' _cell_volume [1139.2033] _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 [ H H0 4 0.1887 0.3606 0.8042 1 Xe Xe1 4 0.0907 0.8122 0.7100 1 Xe Xe2 4 0.2157 0.5373 0.2497 1 F F3 4 0.0057 0.2928 0.1833 1 F F4 4 0.0533 0.4829 0.2125 1 F F5 4 0.0590 0.8140 0.4116 1 F F6 4 0.0670 0.9648 0.0577 1 F F7 4 0.0721 0.1379 0.2583 1 F F8 4 0.0878 0.7756 0.9993 1 F F9 4 0.1127 0.9652 0.6278 1 F F10 4 0.1137 0.6401 0.2714 1 F F11 4 0.1532 0.1221 0.7897 1 F F12 4 0.1550 0.3289 0.5969 1 F F13 4 0.1906 0.5395 0.5508 1 F F14 4 0.1999 0.3751 0.9499 1 F F15 4 0.2121 0.5698 0.9575 1 F F16 4 0.2259 0.7306 0.6656 1 F F17 4 0.2489 0.8907 0.8862 1 ]
agm2000134751	Au3Br8Te	data_[Te1Au3Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.0229] _cell_length_b [7.8267] _cell_length_c [21.0507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TeAu3Br8] _chemical_formula_sum '[Te1 Au3 Br8]' _cell_volume [1157.0861] _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 [ Te Te0 1 0.1677 0.5000 0.5574 1 Au Au1 2 0.4192 0.1713 0.4433 1 Au Au2 1 0.7496 0.0000 0.4503 1 Br Br3 2 0.0717 0.2485 0.4448 1 Br Br4 2 0.3118 0.2601 0.6224 1 Br Br5 1 0.5157 0.5000 0.4601 1 Br Br6 1 0.6898 0.0000 0.3350 1 Br Br7 1 0.7479 0.0000 0.5664 1 Br Br8 1 0.8452 0.5000 0.6098 1 ]
agm003014462	Sc2SrTl2	data_[Sr2Sc4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.0076] _cell_length_b [9.0076] _cell_length_c [3.4369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr(ScTl)2] _chemical_formula_sum '[Sr2 Sc4 Tl4]' _cell_volume [278.8599] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.1328 0.6328 0.5000 1 Tl Tl2 4 0.1659 0.3341 0.0000 1 ]
agm005600730	CaLa3Sm2	data_[Ca8La24Sm16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.4230] _cell_length_b [10.5643] _cell_length_c [22.2794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [CaLa3Sm2] _chemical_formula_sum '[Ca8 La24 Sm16]' _cell_volume [1747.1289] _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 [ Ca Ca0 8 0.0000 0.0000 0.5000 1 La La1 16 0.0000 0.0000 0.3319 1 La La2 8 0.0000 0.0000 0.0000 1 Sm Sm3 16 0.0000 0.0000 0.1628 1 ]
agm004276788	InSr2Zr	data_[Sr2Zr1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7518] _cell_length_b [4.1046] _cell_length_c [9.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sr2ZrIn] _chemical_formula_sum '[Sr2 Zr1 In1]' _cell_volume [142.2048] _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 0.9388 1 Sr Sr1 1 0.5000 0.5000 0.3045 1 Zr Zr2 1 0.0000 0.0000 0.5610 1 In In3 1 0.5000 0.5000 0.6956 1 ]
agm005084900	Br6CrInRb	data_[Rb1Cr1In1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.1813] _cell_length_b [7.1813] _cell_length_c [7.5018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [RbCrInBr6] _chemical_formula_sum '[Rb1 Cr1 In1 Br6]' _cell_volume [335.0465] _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 0.0000 1 Cr Cr1 1 0.3333 0.6667 0.5000 1 In In2 1 0.6667 0.3333 0.5000 1 Br Br3 6 0.0417 0.3883 0.6961 1 ]
agm005563648	Pt2Sr5Tl2	data_[Sr20Tl8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.6412] _cell_length_b [8.1628] _cell_length_c [8.2052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sr5(TlPt)2] _chemical_formula_sum '[Sr20 Tl8 Pt8]' _cell_volume [1181.5676] _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 16 0.1219 0.1736 0.6732 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Tl Tl2 8 0.2198 0.0000 0.0000 1 Pt Pt3 8 0.0000 0.1201 0.3791 1 ]
agm005710170	Ge4La5Sc4	data_[La10Sc8Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [12.6128] _cell_length_b [12.6128] _cell_length_c [4.3572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [La5(ScGe)4] _chemical_formula_sum '[La10 Sc8 Ge8]' _cell_volume [693.1525] _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 8 0.1305 0.7992 0.5000 1 La La1 2 0.0000 0.0000 0.0000 1 Sc Sc2 8 0.0860 0.4017 0.5000 1 Ge Ge3 8 0.0616 0.2538 0.0000 1 ]
agm004807026	Er4InRhTl2	data_[Er12Tl6In3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2295] _cell_length_b [5.2295] _cell_length_c [25.1244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er4Tl2InRh] _chemical_formula_sum '[Er12 Tl6 In3 Rh3]' _cell_volume [595.0305] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.1315 1 Er Er1 6 0.0000 0.0000 0.3860 1 Tl Tl2 6 0.0000 0.0000 0.2552 1 In In3 3 0.0000 0.0000 0.0000 1 Rh Rh4 3 -0.0000 -0.0000 0.5000 1 ]
oqmd-8911365	DyFeLiS3	data_[Li4Dy4Fe4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.9611] _cell_length_b [3.7731] _cell_length_c [10.6684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiDyFeS3] _chemical_formula_sum '[Li4 Dy4 Fe4 S12]' _cell_volume [521.7151] _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 0.2218 0.7500 0.6748 1 Dy Dy1 4 0.0338 0.2500 0.3447 1 Fe Fe2 4 0.0200 0.7500 0.0822 1 S S3 4 0.0833 0.7500 0.8791 1 S S4 4 0.1048 0.2500 0.5810 1 S S5 4 0.1511 0.7500 0.2303 1 ]
agm001150180	GdNbPa2	data_[Gd1Pa2Nb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9038] _cell_length_b [3.9038] _cell_length_c [6.6009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdPa2Nb] _chemical_formula_sum '[Gd1 Pa2 Nb1]' _cell_volume [100.5966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.5000 0.5000 0.5000 1 Pa Pa1 2 0.0000 0.0000 0.2107 1 Nb Nb2 1 0.5000 0.5000 0.0000 1 ]
agm003712296	Ni3SnTh	data_[Th4Ni12Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8842] _cell_length_b [16.6790] _cell_length_c [4.5215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThNi3Sn] _chemical_formula_sum '[Th4 Ni12 Sn4]' _cell_volume [368.3348] _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 [ Th Th0 4 0.0000 0.4123 0.2500 1 Ni Ni1 8 0.2370 0.2183 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.1463 0.2500 1 ]
agm1000017509	N4Zr3	data_[Zr6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [17.4670] _cell_length_b [17.4670] _cell_length_c [4.3669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Zr3N4] _chemical_formula_sum '[Zr6 N8]' _cell_volume [1153.8310] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0246 0.1250 0.7500 1 N N1 6 0.0303 0.1539 0.2500 1 N N2 2 0.0000 0.0000 0.0000 1 ]
agm004606626	Ce2K3Se6Tl	data_[K6Ce4Tl2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6846] _cell_length_b [13.2892] _cell_length_c [7.9935] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8982] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Ce2TlSe6] _chemical_formula_sum '[K6 Ce4 Tl2 Se12]' _cell_volume [772.3095] _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 0.1550 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Ce Ce2 4 0.0000 0.3322 0.0000 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2439 0.3150 0.7909 1 Se Se5 4 0.2011 0.5000 0.2065 1 ]
agm005505780	Cu2MgSe2	data_[Mg4Cu8Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.2042] _cell_length_b [4.6822] _cell_length_c [13.1099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Mg(CuSe)2] _chemical_formula_sum '[Mg4 Cu8 Se8]' _cell_volume [380.8379] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.1941 0.2500 1 Cu Cu1 8 0.2130 0.0000 0.0000 1 Se Se2 8 0.0000 0.2840 0.6234 1 ]
agm005156070	CuEr2PmSe5	data_[Pm4Er8Cu4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9463] _cell_length_b [19.0096] _cell_length_c [11.5712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PmEr2CuSe5] _chemical_formula_sum '[Pm4 Er8 Cu4 Se20]' _cell_volume [868.0463] _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 0.1924 0.0101 1 Er Er1 4 0.0000 0.0909 0.6825 1 Er Er2 4 0.0000 0.1102 0.3082 1 Cu Cu3 4 0.0000 0.4314 0.4515 1 Se Se4 4 0.0000 0.0450 0.0636 1 Se Se5 4 0.0000 0.3022 0.6956 1 Se Se6 4 0.0000 0.3278 0.3260 1 Se Se7 4 0.0000 0.3584 0.0046 1 Se Se8 4 0.0000 0.4965 0.7818 1 ]
agm003504741	AgCs6O2	data_[Cs12Ag2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1183] _cell_length_b [6.2446] _cell_length_c [11.2340] _cell_angle_alpha [90.0000] _cell_angle_beta [121.4705] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs6AgO2] _chemical_formula_sum '[Cs12 Ag2 O4]' _cell_volume [904.5693] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0198 0.0000 0.1739 1 Cs Cs1 4 0.1785 0.5000 0.6466 1 Cs Cs2 4 0.2116 0.5000 0.0675 1 Ag Ag3 2 0.0000 0.0000 0.5000 1 O O4 4 0.1728 0.0000 0.0778 1 ]
agm005582522	Cl16Hg5Mn3	data_[Mn6Hg10Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.6198] _cell_length_b [7.6117] _cell_length_c [12.3514] _cell_angle_alpha [90.0000] _cell_angle_beta [91.7149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mn3Hg5Cl16] _chemical_formula_sum '[Mn6 Hg10 Cl32]' _cell_volume [1279.8823] _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 0.0814 0.2526 0.7139 1 Mn Mn1 2 0.1736 0.0000 0.2151 1 Hg Hg2 4 0.4194 0.2475 0.2164 1 Hg Hg3 2 0.1645 0.5000 0.9820 1 Hg Hg4 2 0.3238 0.0000 0.4877 1 Hg Hg5 2 0.3278 0.5000 0.7164 1 Cl Cl6 4 0.0938 0.2377 0.0985 1 Cl Cl7 4 0.2362 0.2595 0.8372 1 Cl Cl8 4 0.2503 0.2302 0.3396 1 Cl Cl9 4 0.4204 0.2544 0.5970 1 Cl Cl10 2 0.0089 0.0000 0.8207 1 Cl Cl11 2 0.0113 0.5000 0.8284 1 Cl Cl12 2 0.0169 0.0000 0.3265 1 Cl Cl13 2 0.1508 0.5000 0.6001 1 Cl Cl14 2 0.1541 0.0000 0.6047 1 Cl Cl15 2 0.3254 0.0000 0.0963 1 Cl Cl16 2 0.3475 0.5000 0.0885 1 Cl Cl17 2 0.4924 0.0000 0.3440 1 ]
agm005594831	ErPmZn10	data_[Pm1Er1Zn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2237] _cell_length_b [5.3351] _cell_length_c [9.2145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [PmErZn10] _chemical_formula_sum '[Pm1 Er1 Zn10]' _cell_volume [207.6399] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.5000 0.5000 1 Zn Zn2 4 0.5000 0.2513 0.2526 1 Zn Zn3 2 0.0000 0.0000 0.3382 1 Zn Zn4 2 0.0000 0.5000 0.1710 1 Zn Zn5 1 0.5000 0.0000 0.5000 1 Zn Zn6 1 0.5000 0.5000 0.0000 1 ]
agm003580944	CrF6Li3	data_[Li12Cr4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.7688] _cell_length_b [7.1890] _cell_length_c [10.2043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Li3CrF6] _chemical_formula_sum '[Li12 Cr4 F24]' _cell_volume [496.5461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 F F3 16 0.2064 0.0000 0.1344 1 F F4 8 0.0000 0.2382 0.5000 1 ]
agm004660737	CeDy2Ho6Pm3	data_[Ce2Pm6Dy4Ho12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1748] _cell_length_b [10.6917] _cell_length_c [11.7580] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0694] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CePm3(DyHo3)2] _chemical_formula_sum '[Ce2 Pm6 Dy4 Ho12]' _cell_volume [764.2894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.1676 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Dy Dy3 4 0.0000 0.3333 0.0000 1 Ho Ho4 8 0.2483 0.1655 0.2473 1 Ho Ho5 4 0.2484 0.0000 0.7526 1 ]
agm003156237	BeCoHf	data_[Hf2Be2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0354] _cell_length_b [3.0354] _cell_length_c [8.7023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [HfBeCo] _chemical_formula_sum '[Hf2 Be2 Co2]' _cell_volume [80.1798] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.9995 1 Be Be1 2 0.0000 0.0000 0.3033 1 Co Co2 2 0.0000 0.0000 0.6972 1 ]
agm003970250	Cd2NaTl	data_[Na2Tl2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2544] _cell_length_b [5.4282] _cell_length_c [12.5563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NaTlCd2] _chemical_formula_sum '[Na2 Tl2 Cd4]' _cell_volume [221.8088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.2558 1 ]
agm004828508	Bi2NaS4Sm	data_[Na1Sm1Bi2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4369] _cell_length_b [3.9814] _cell_length_c [7.7061] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaSm(BiS2)2] _chemical_formula_sum '[Na1 Sm1 Bi2 S4]' _cell_volume [215.5637] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 Bi Bi3 1 0.5000 0.5000 0.0000 1 S S4 2 0.1108 0.5000 0.2945 1 S S5 2 0.3956 0.0000 0.7148 1 ]
agm003061894	CuLaSn	data_[La6Cu6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7190] _cell_length_b [4.7190] _cell_length_c [24.3134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaCuSn] _chemical_formula_sum '[La6 Cu6 Sn6]' _cell_volume [468.9011] _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 [ La La0 3 -0.0000 -0.0000 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Cu Cu2 6 0.0000 0.0000 0.1180 1 Sn Sn3 6 0.0000 0.0000 0.2468 1 ]
agm004354477	BaSrZr2	data_[Ba2Sr2Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0467] _cell_length_b [5.4190] _cell_length_c [12.0731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaSrZr2] _chemical_formula_sum '[Ba2 Sr2 Zr4]' _cell_volume [264.7524] _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 0.0000 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Zr Zr2 4 0.0000 0.0000 0.2541 1 ]
agm002926282	IIn2Pb2	data_[In4Pb4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2934] _cell_length_b [4.2934] _cell_length_c [17.9713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2Pb2I] _chemical_formula_sum '[In4 Pb4 I2]' _cell_volume [331.2684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.5000 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.3895 1 I I2 2 0.0000 0.0000 0.0000 1 ]
agm004627046	Br3La6NS2	data_[La12S4Br6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0818] _cell_length_b [12.2001] _cell_length_c [7.6508] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6983] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6S2Br3N] _chemical_formula_sum '[La12 S4 Br6 N2]' _cell_volume [629.7339] _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 8 0.2165 0.1516 0.1969 1 La La1 4 0.2344 0.0000 0.7932 1 S S2 4 0.0000 0.3354 0.0000 1 Br Br3 4 0.0000 0.1788 0.5000 1 Br Br4 2 0.0000 0.5000 0.5000 1 N N5 2 0.0000 0.0000 0.0000 1 ]
agm003488475	CdHo2Sc6	data_[Ho4Sc12Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3479] _cell_length_b [9.6365] _cell_length_c [14.4747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho2Sc6Cd] _chemical_formula_sum '[Ho4 Sc12 Cd2]' _cell_volume [466.9776] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.5000 0.1380 1 Sc Sc1 8 0.0000 0.1608 0.1825 1 Sc Sc2 4 0.0000 0.2291 0.5000 1 Cd Cd3 2 0.0000 0.0000 0.0000 1 ]
agm001027562	CuTaZr	data_[Zr6Ta6Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5200] _cell_length_b [4.5200] _cell_length_c [18.6330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrTaCu] _chemical_formula_sum '[Zr6 Ta6 Cu6]' _cell_volume [329.6719] _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 [ Zr Zr0 6 0.0000 0.0000 0.3859 1 Ta Ta1 6 0.0000 0.0000 0.8014 1 Cu Cu2 6 0.0000 0.0000 0.0626 1 ]
agm001431555	CrFe2ScTa	data_[Sc1Ta1Cr1Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2308] _cell_length_b [4.2308] _cell_length_c [4.4258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTaCrFe2] _chemical_formula_sum '[Sc1 Ta1 Cr1 Fe2]' _cell_volume [79.2210] _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 Ta Ta1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 Fe Fe3 2 0.0000 0.5000 0.0000 1 ]
agm2000065116	F2Ge2Te3	data_[Ge4Te6F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [19.1629] _cell_length_b [7.8591] _cell_length_c [9.3600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ge2Te3F2] _chemical_formula_sum '[Ge4 Te6 F4]' _cell_volume [1409.6453] _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 4 0.3914 0.0000 0.1329 1 Te Te1 4 0.5000 0.2219 0.0378 1 Te Te2 2 0.5000 0.0000 0.7310 1 F F3 4 0.4095 0.0000 0.3231 1 ]
agm005999646	CuSc3Zn8	data_[Sc9Zn24Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.1762] _cell_length_b [5.1762] _cell_length_c [25.4035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sc3Zn8Cu] _chemical_formula_sum '[Sc9 Zn24 Cu3]' _cell_volume [589.4527] _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 [ Sc Sc0 3 0.0000 0.0000 0.0052 1 Sc Sc1 3 0.0000 0.0000 0.4978 1 Sc Sc2 3 0.0000 0.0000 0.6230 1 Zn Zn3 9 0.0012 0.5006 0.0628 1 Zn Zn4 9 0.1668 0.3337 0.8950 1 Zn Zn5 3 0.0000 0.0000 0.3127 1 Zn Zn6 3 0.0000 0.0000 0.8121 1 Cu Cu7 3 0.0000 0.0000 0.1258 1 ]
agm001363550	CrGaMoOs	data_[Cr4Ga4Mo4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1079] _cell_length_b [6.1079] _cell_length_c [6.1079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrGaMoOs] _chemical_formula_sum '[Cr4 Ga4 Mo4 Os4]' _cell_volume [227.8634] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]
agm005131369	CdCu2Pt5Y2	data_[Y4Cd2Cu4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.4024] _cell_length_b [9.4024] _cell_length_c [3.9688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2CdCu2Pt5] _chemical_formula_sum '[Y4 Cd2 Cu4 Pt10]' _cell_volume [350.8597] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1760 0.3240 0.0000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1205 0.6205 0.0000 1 Pt Pt3 8 0.0717 0.7914 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]
agm005203824	HInMgPr	data_[Pr2Mg2In2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4525] _cell_length_b [4.4525] _cell_length_c [8.3652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrMgInH] _chemical_formula_sum '[Pr2 Mg2 In2 H2]' _cell_volume [165.8350] _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 2 0.0000 0.5000 0.8666 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.2703 1 H H3 2 0.0000 0.0000 0.0000 1 ]
agm005062601	Br4LiNaPb	data_[Na4Li4Pb4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.4474] _cell_length_b [8.7075] _cell_length_c [12.1024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [NaLiPbBr4] _chemical_formula_sum '[Na4 Li4 Pb4 Br16]' _cell_volume [890.1967] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.7500 1 Li Li1 4 0.0000 0.2500 0.3587 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Br Br3 8 0.0000 0.0058 0.7492 1 Br Br4 8 0.2437 0.2500 0.5001 1 ]
agm003679528	B5CeNi7	data_[Ce2Ni14B10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.7073] _cell_length_b [8.1660] _cell_length_c [6.8160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CeNi7B5] _chemical_formula_sum '[Ce2 Ni14 B10]' _cell_volume [262.0087] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.9897 1 Ni Ni1 4 0.0000 0.2842 0.5567 1 Ni Ni2 4 0.0000 0.3421 0.9446 1 Ni Ni3 2 0.0000 0.0000 0.3299 1 Ni Ni4 2 0.0000 0.0000 0.6602 1 Ni Ni5 2 0.0000 0.5000 0.2800 1 B B6 8 0.1796 0.2601 0.2554 1 B B7 2 0.0000 0.5000 0.7161 1 ]
agm002664635	AsCr2Cu	data_[Cr8Cu4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9543] _cell_length_b [5.9543] _cell_length_c [5.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cr2CuAs] _chemical_formula_sum '[Cr8 Cu4 As4]' _cell_volume [211.1001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]
agm004704287	K4Nb3O12Th	data_[K8Th2Nb6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.3998] _cell_length_b [8.3998] _cell_length_c [8.3998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4ThNb3O12] _chemical_formula_sum '[K8 Th2 Nb6 O24]' _cell_volume [592.6605] _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 8 0.2500 0.2500 0.2500 1 Th Th1 2 0.0000 0.0000 0.0000 1 Nb Nb2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2686 1 O O4 12 0.0000 0.2500 0.5000 1 ]
agm002962930	BeP2Ti2	data_[Ti4Be2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2624] _cell_length_b [6.2624] _cell_length_c [3.4117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2BeP2] _chemical_formula_sum '[Ti4 Be2 P4]' _cell_volume [133.8003] _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 4 0.1572 0.6572 0.5000 1 Be Be1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1457 0.3543 0.0000 1 ]
agm005508387	C3Tc2	data_[Tc16C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [8.4381] _cell_length_b [8.8764] _cell_length_c [5.3567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Tc2C3] _chemical_formula_sum '[Tc16 C24]' _cell_volume [401.2119] _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 [ Tc Tc0 16 0.0661 0.2770 0.5673 1 C C1 16 0.0858 0.3970 0.2588 1 C C2 8 0.0000 0.0000 0.5979 1 ]
agm006016810	Dy3Sc6Y	data_[Dy9Y3Sc18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2684] _cell_length_b [9.2684] _cell_length_c [11.2588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy3YSc6] _chemical_formula_sum '[Dy9 Y3 Sc18]' _cell_volume [837.5878] _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 [ Dy Dy0 6 0.0000 0.0000 0.2487 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Y Y2 3 0.0000 0.0000 0.5000 1 Sc Sc3 18 0.0009 0.6654 0.4180 1 ]
agm002502490	CuKOs3	data_[K1Cu1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5687] _cell_length_b [4.5687] _cell_length_c [4.5687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KCuOs3] _chemical_formula_sum '[K1 Cu1 Os3]' _cell_volume [95.3619] _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 Cu Cu1 1 0.5000 0.5000 0.5000 1 Os Os2 3 0.0000 0.0000 0.5000 1 ]
agm001666451	Ag2GaPtRb	data_[Rb1Ga1Ag2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3784] _cell_length_b [5.3784] _cell_length_c [4.8043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbGaAg2Pt] _chemical_formula_sum '[Rb1 Ga1 Ag2 Pt1]' _cell_volume [138.9766] _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 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]
agm005705400	Al11CrNp	data_[Np2Al22Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2367] _cell_length_b [12.7644] _cell_length_c [6.9968] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9621] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NpAl11Cr] _chemical_formula_sum '[Np2 Al22 Cr2]' _cell_volume [433.7489] _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 0.0000 0.0000 0.0000 1 Al Al1 8 0.1166 0.3943 0.2201 1 Al Al2 8 0.1637 0.1717 0.3599 1 Al Al3 4 0.2500 0.2500 0.0000 1 Al Al4 2 0.0000 0.5000 0.5000 1 Cr Cr5 2 0.0000 0.0000 0.5000 1 ]
agm005468108	BrCdTe4	data_[Cd4Te16Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0195] _cell_length_b [9.0195] _cell_length_c [9.0195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdTe4Br] _chemical_formula_sum '[Cd4 Te16 Br4]' _cell_volume [733.7525] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Te Te1 16 0.1252 0.3748 0.8748 1 Br Br2 4 0.2500 0.2500 0.2500 1 ]
agm003955634	CrIr2Zr	data_[Zr2Cr2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9339] _cell_length_b [7.1342] _cell_length_c [3.0530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZrCrIr2] _chemical_formula_sum '[Zr2 Cr2 Ir4]' _cell_volume [129.2425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.0000 1 ]
agm005503764	P2Ru	data_[P6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9258] _cell_length_b [6.9258] _cell_length_c [2.9474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [P2Ru] _chemical_formula_sum '[P6 Ru3]' _cell_volume [122.4377] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 3 0.0000 0.2870 0.0000 1 P P1 3 0.0000 0.5914 0.5000 1 Ru Ru2 2 0.3333 0.6667 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
oqmd-2324114	AgInLi2	data_[Li8In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5303] _cell_length_b [6.5303] _cell_length_c [6.5303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2InAg] _chemical_formula_sum '[Li8 In4 Ag4]' _cell_volume [278.4794] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]
agm005080995	CaO6WZr	data_[Ca2Zr2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4155] _cell_length_b [5.4155] _cell_length_c [9.9704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CaZrWO6] _chemical_formula_sum '[Ca2 Zr2 W2 O12]' _cell_volume [253.2367] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.3333 0.6667 0.2500 1 W W2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0225 0.3767 0.6412 1 ]
agm002600389	HfRb3Si	data_[Rb3Hf1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.7148] _cell_length_b [6.7148] _cell_length_c [6.7148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3HfSi] _chemical_formula_sum '[Rb3 Hf1 Si1]' _cell_volume [302.7554] _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 3 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 ]
agm2000123596	Cl2Cs	data_[Cs1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7607] _cell_length_b [4.7607] _cell_length_c [17.6389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCl2] _chemical_formula_sum '[Cs1 Cl2]' _cell_volume [399.7683] _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 0.5000 1 Cl Cl1 2 0.5000 0.5000 0.4252 1 ]
agm004061372	ClIr2Se	data_[Ir8Se4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3999] _cell_length_b [6.3999] _cell_length_c [6.3999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ir2SeCl] _chemical_formula_sum '[Ir8 Se4 Cl4]' _cell_volume [262.1371] _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 Ir Ir1 4 0.2500 0.2500 0.7500 1 Se Se2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.0000 0.0000 0.5000 1 ]
agm003780156	FeIr2Tl	data_[Tl3Fe3Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8783] _cell_length_b [2.8783] _cell_length_c [26.9109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TlFeIr2] _chemical_formula_sum '[Tl3 Fe3 Ir6]' _cell_volume [193.0759] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.5022 1 Fe Fe1 3 0.0000 0.0000 0.2565 1 Ir Ir2 3 0.0000 0.0000 0.7442 1 Ir Ir3 3 0.0000 0.0000 0.9972 1 ]
oqmd-2068029	CsNa3O4Ti	data_[Cs4Na12Ti4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4823] _cell_length_b [8.5088] _cell_length_c [11.3011] _cell_angle_alpha [82.0161] _cell_angle_beta [75.8240] _cell_angle_gamma [79.3849] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsNa3TiO4] _chemical_formula_sum '[Cs4 Na12 Ti4 O16]' _cell_volume [591.1259] _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 2 0.0295 0.3819 0.8759 1 Cs Cs1 2 0.0474 0.1380 0.6262 1 Na Na2 2 0.1859 0.4419 0.3984 1 Na Na3 2 0.2001 0.9422 0.8957 1 Na Na4 2 0.2047 0.1652 0.1468 1 Na Na5 2 0.4310 0.0432 0.3749 1 Na Na6 2 0.4633 0.5706 0.8740 1 Na Na7 2 0.4961 0.3336 0.6084 1 Ti Ti8 2 0.1670 0.7139 0.6452 1 Ti Ti9 2 0.4194 0.7883 0.1368 1 O O10 2 0.1169 0.1995 0.3546 1 O O11 2 0.1747 0.9191 0.1022 1 O O12 2 0.1808 0.7137 0.8072 1 O O13 2 0.2010 0.5136 0.5881 1 O O14 2 0.3290 0.6202 0.2487 1 O O15 2 0.3548 0.8384 0.5392 1 O O16 2 0.4099 0.3117 0.9974 1 O O17 2 0.4281 0.1122 0.7847 1 ]
agm1000006851	F3Ni	data_[Ni2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [18.1143] _cell_length_b [2.8963] _cell_length_c [18.1143] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [NiF3] _chemical_formula_sum '[Ni2 F6]' _cell_volume [823.0230] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0313 0.0000 0.6320 1 Ni Ni1 1 0.9805 0.0000 0.4145 1 F F2 1 0.0457 0.0000 0.5308 1 F F3 1 0.0473 0.5000 0.4110 1 F F4 1 0.1092 0.5000 0.6875 1 F F5 1 0.9143 0.5000 0.4197 1 F F6 1 0.9196 0.0000 0.3026 1 F F7 1 0.9520 0.5000 0.6018 1 ]
oqmd-4692901	NdNiTe3Tl	data_[Nd4Tl4Ni4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6972] _cell_length_b [4.3066] _cell_length_c [12.9549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NdTlNiTe3] _chemical_formula_sum '[Nd4 Tl4 Ni4 Te12]' _cell_volume [708.3969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0401 0.7500 0.6893 1 Tl Tl1 4 0.1931 0.7500 0.9996 1 Ni Ni2 4 0.2345 0.2500 0.8146 1 Te Te3 4 0.0397 0.2500 0.8631 1 Te Te4 4 0.1018 0.7500 0.4354 1 Te Te5 4 0.2110 0.2500 0.2236 1 ]
agm005166577	ErHo5PmSm2	data_[Pm4Sm8Ho20Er4] 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 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.7230] _cell_length_b [8.7230] _cell_length_c [15.2762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [PmSm2Ho5Er] _chemical_formula_sum '[Pm4 Sm8 Ho20 Er4]' _cell_volume [1162.3641] _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 0.2500 1 Sm Sm1 8 0.1160 0.3840 0.0000 1 Ho Ho2 16 0.2092 0.2908 0.3631 1 Ho Ho3 4 0.0000 0.0000 0.0000 1 Er Er4 4 0.0000 0.5000 0.2500 1 ]
agm002731707	Pb2STi	data_[Ti4Pb8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2542] _cell_length_b [7.2542] _cell_length_c [7.2542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiPb2S] _chemical_formula_sum '[Ti4 Pb8 S4]' _cell_volume [381.7359] _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 0.0000 0.5000 1 Pb Pb1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]
agm004646948	Bi2K3PaTe6	data_[K6Pa2Bi4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0523] _cell_length_b [13.9521] _cell_length_c [8.5899] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Pa(BiTe3)2] _chemical_formula_sum '[K6 Pa2 Bi4 Te12]' _cell_volume [916.9094] _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 0.1705 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Pa Pa2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.3341 0.0000 1 Te Te4 8 0.2330 0.1634 0.2098 1 Te Te5 4 0.2442 0.5000 0.2113 1 ]
agm003849370	AuMg2Mn	data_[Mg2Mn1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3780] _cell_length_b [3.3780] _cell_length_c [6.5226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mg2MnAu] _chemical_formula_sum '[Mg2 Mn1 Au1]' _cell_volume [74.4295] _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 [ Mg Mg0 1 0.0000 0.0000 0.9727 1 Mg Mg1 1 0.5000 0.5000 0.2739 1 Mn Mn2 1 0.0000 0.0000 0.5195 1 Au Au3 1 0.5000 0.5000 0.7340 1 ]
agm003619442	CsK2P	data_[Cs4K8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9539] _cell_length_b [8.1625] _cell_length_c [10.9560] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7141] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsK2P] _chemical_formula_sum '[Cs4 K8 P4]' _cell_volume [843.0953] _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 0.0535 0.5153 0.2117 1 K K1 4 0.2964 0.1335 0.1281 1 K K2 4 0.3378 0.6987 0.0068 1 P P3 4 0.0360 0.6287 0.5205 1 ]
agm006076618	Cd7Li4Rh	data_[Li4Cd7Rh1] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1813] _cell_length_b [5.9005] _cell_length_c [7.8253] _cell_angle_alpha [78.4799] _cell_angle_beta [72.4070] _cell_angle_gamma [89.3987] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li4Cd7Rh] _chemical_formula_sum '[Li4 Cd7 Rh1]' _cell_volume [223.1332] _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 0.1674 0.9168 0.3190 1 Li Li1 2 0.3184 0.3327 0.6763 1 Cd Cd2 2 0.1713 0.4035 0.3492 1 Cd Cd3 2 0.3173 0.8541 0.6653 1 Cd Cd4 2 0.4994 0.7592 0.0083 1 Cd Cd5 1 0.0000 0.5000 0.0000 1 Rh Rh6 1 0.0000 0.0000 0.0000 1 ]
agm002364248	O5S2Sm2Tb2	data_[Tb4Sm4S4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1206] _cell_length_b [4.1206] _cell_length_c [25.9284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2Sm2S2O5] _chemical_formula_sum '[Tb4 Sm4 S4 O10]' _cell_volume [440.2518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0799 1 Sm Sm1 4 0.0000 0.0000 0.3403 1 S S2 4 0.0000 0.0000 0.2358 1 O O3 8 0.0000 0.5000 0.1175 1 O O4 2 0.0000 0.0000 0.0000 1 ]
agm004463817	MgTl	data_[Mg6Tl6] 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 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.3563] _cell_length_b [13.1340] _cell_length_c [7.4391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MgTl] _chemical_formula_sum '[Mg6 Tl6]' _cell_volume [327.9262] _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 [ Mg Mg0 4 0.5000 0.1166 0.5964 1 Mg Mg1 2 0.0000 0.0000 0.3015 1 Tl Tl2 4 0.0000 0.2302 0.2988 1 Tl Tl3 2 0.0000 0.0000 0.9101 1 ]
agm003640218	IrRh4Y5	data_[Y5Ir1Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3913] _cell_length_b [3.3913] _cell_length_c [17.6576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y5IrRh4] _chemical_formula_sum '[Y5 Ir1 Rh4]' _cell_volume [203.0842] _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 2 0.5000 0.5000 0.0992 1 Y Y1 2 0.5000 0.5000 0.3001 1 Y Y2 1 0.5000 0.5000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 Rh Rh4 2 0.0000 0.0000 0.2010 1 Rh Rh5 2 0.0000 0.0000 0.4002 1 ]
oqmd-9651777	BHgOP	data_[Hg2B2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8523] _cell_length_b [3.8523] _cell_length_c [8.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HgBPO] _chemical_formula_sum '[Hg2 B2 P2 O2]' _cell_volume [122.9800] _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 [ Hg Hg0 2 0.0000 0.0000 0.5000 1 B B1 2 0.0000 0.5000 0.0544 1 P P2 2 0.0000 0.5000 0.2871 1 O O3 2 0.0000 0.0000 0.0000 1 ]
oqmd-1992201	CrO3Pr	data_[Pr6Cr6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.4972] _cell_length_b [5.4972] _cell_length_c [15.0515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [PrCrO3] _chemical_formula_sum '[Pr6 Cr6 O18]' _cell_volume [393.9043] _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 [ Pr Pr0 6 0.0000 0.0000 0.3729 1 Cr Cr1 6 0.0000 0.0000 0.1593 1 O O2 18 0.0193 0.6201 0.4244 1 ]
agm2000057698	GdMn2N3	data_[Gd1Mn2N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3962] _cell_length_b [3.5418] _cell_length_c [19.3086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [GdMn2N3] _chemical_formula_sum '[Gd1 Mn2 N3]' _cell_volume [232.2594] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.5000 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.5000 0.0974 1 N N2 2 0.0000 0.0000 0.1116 1 N N3 1 0.0000 0.5000 0.0000 1 ]
agm001399255	DyMgPrRh	data_[Pr4Dy4Mg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2936] _cell_length_b [7.2936] _cell_length_c [7.2936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrDyMgRh] _chemical_formula_sum '[Pr4 Dy4 Mg4 Rh4]' _cell_volume [387.9885] _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 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]
agm005801076	PrPt2Si	data_[Pr2Si2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5314] _cell_length_b [7.8386] _cell_length_c [4.0451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PrSiPt2] _chemical_formula_sum '[Pr2 Si2 Pt4]' _cell_volume [175.3902] _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 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.5000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.5000 1 ]
agm001491674	SiSr2YZn	data_[Sr2Y1Zn1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7333] _cell_length_b [5.7333] _cell_length_c [5.4629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2YZnSi] _chemical_formula_sum '[Sr2 Y1 Zn1 Si1]' _cell_volume [179.5721] _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 Y Y1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Si Si3 1 0.5000 0.5000 0.5000 1 ]
agm002281467	HoIn	data_[Ho4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.0517] _cell_length_b [6.0517] _cell_length_c [6.0517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [HoIn] _chemical_formula_sum '[Ho4 In4]' _cell_volume [221.6318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1617 0.1617 0.1617 1 In In1 4 0.1570 0.3430 0.6570 1 ]
agm002423228	AgBe3Ca	data_[Ca1Be3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4322] _cell_length_b [4.4322] _cell_length_c [4.4322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaBe3Ag] _chemical_formula_sum '[Ca1 Be3 Ag1]' _cell_volume [87.0687] _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 0.5000 0.5000 0.5000 1 Be Be1 3 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]

agm006056956

Br6Na4V

data_[Na24V6Br36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 V 1.6300 1.3500 0.7775 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.0929] _cell_length_b [12.0929] _cell_length_c [14.3756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Na4VBr6] _chemical_formula_sum '[Na24 V6 Br36]' _cell_volume [1820.6192] _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 [ Na Na0 18 0.0000 0.3845 0.7500 1 Na Na1 6 0.0000 0.0000 0.2500 1 V V2 6 0.0000 0.0000 0.0000 1 Br Br3 36 0.0419 0.8459 0.3946 1 ]

agm004447019

Co

data_[Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [10.6274] _cell_length_b [10.6274] _cell_length_c [2.3523] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co] _chemical_formula_sum '[Co16]' _cell_volume [265.6718] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 16 0.1057 0.2565 0.5000 1 ]

agm006112317

CePr5Tl6

data_[Ce2Pr10Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5767] _cell_length_b [16.7345] _cell_length_c [7.8129] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [CePr5Tl6] _chemical_formula_sum '[Ce2 Pr10 Tl12]' _cell_volume [729.1315] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pr Pr1 4 0.0000 0.3330 0.0000 1 Pr Pr2 4 0.0000 0.3338 0.5000 1 Pr Pr3 2 0.0000 0.0000 0.5000 1 Tl Tl4 8 0.0000 0.1665 0.2502 1 Tl Tl5 4 0.0000 0.5000 0.2485 1 ]

agm003463829

CsIn4Tl2

data_[Cs3Tl6In12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3655] _cell_length_b [5.3655] _cell_length_c [29.5187] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Cs(TlIn2)2] _chemical_formula_sum '[Cs3 Tl6 In12]' _cell_volume [735.9433] _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 [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Tl Tl1 6 0.0000 0.0000 0.2511 1 In In2 6 0.0000 0.0000 0.4461 1 In In3 6 0.0000 0.0000 0.8577 1 ]

agm002672476

F2SSi

data_[Si4S4F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.0353] _cell_length_b [6.0353] _cell_length_c [6.0353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SiSF2] _chemical_formula_sum '[Si4 S4 F8]' _cell_volume [219.8313] _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 [ Si Si0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2500 0.2500 0.2500 1 ]

agm004532913

Au4Ga3Pm2Sc

data_[Pm2Sc1Ga3Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.3394] _cell_length_b [4.3394] _cell_length_c [11.3876] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pm2ScGa3Au4] _chemical_formula_sum '[Pm2 Sc1 Ga3 Au4]' _cell_volume [214.4369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.5000 0.7734 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Ga Ga2 2 0.0000 0.5000 0.1309 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 Au Au4 2 0.0000 0.5000 0.3521 1 Au Au5 1 0.0000 0.0000 0.0000 1 Au Au6 1 0.5000 0.5000 0.0000 1 ]

oqmd-7244947

Pb2SiTc

data_[Si4Tc4Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.0077] _cell_length_b [7.0077] _cell_length_c [7.0077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SiTcPb2] _chemical_formula_sum '[Si4 Tc4 Pb8]' _cell_volume [344.1335] _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 [ Tc Tc0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.2500 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 Pb Pb3 4 0.2500 0.2500 0.7500 1 ]

agm005962822

CS3Y6

data_[Y12C2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4056] _cell_length_b [7.1911] _cell_length_c [11.2318] _cell_angle_alpha [90.0000] _cell_angle_beta [119.7218] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Y6CS3] _chemical_formula_sum '[Y12 C2 S6]' _cell_volume [449.3112] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0993 0.7030 0.9372 1 Y Y1 4 0.2417 0.1707 0.9183 1 Y Y2 4 0.3897 0.5255 0.7291 1 C C3 2 0.0000 0.0000 0.0000 1 S S4 4 0.1649 0.6224 0.2128 1 S S5 2 0.5000 0.0000 0.5000 1 ]

agm004260174

PSe2Ta

data_[Ta2P2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.2103] _cell_length_b [4.2103] _cell_length_c [7.8194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [TaPSe2] _chemical_formula_sum '[Ta2 P2 Se4]' _cell_volume [138.6135] _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 0.0000 0.0000 0.5000 1 P P1 2 0.0000 0.5000 0.2500 1 Se Se2 2 0.0000 0.0000 0.0000 1 Se Se3 2 0.0000 0.5000 0.7500 1 ]

agm003604827

CaLiPr

data_[Li2Ca2Pr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.7275] _cell_length_b [3.7275] _cell_length_c [16.8724] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [LiCaPr] _chemical_formula_sum '[Li2 Ca2 Pr2]' _cell_volume [203.0229] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.3333 0.6667 0.0618 1 Ca Ca1 2 0.0000 0.0000 0.2237 1 Pr Pr2 2 0.3333 0.6667 0.5873 1 ]

agm003340188

La4N2Sb3

data_[La8Sb6N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.8458] _cell_length_b [4.3039] _cell_length_c [10.6098] _cell_angle_alpha [90.0000] _cell_angle_beta [126.1332] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La4Sb3N2] _chemical_formula_sum '[La8 Sb6 N4]' _cell_volume [547.5176] _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 0.1225 0.0000 0.3930 1 La La1 4 0.1963 0.5000 0.1609 1 Sb Sb2 4 0.0851 0.5000 0.6613 1 Sb Sb3 2 0.0000 0.0000 0.0000 1 N N4 4 0.1970 0.5000 0.3646 1 ]

agm005198201

AsPTbY

data_[Tb1Y1As1P1] 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 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0769] _cell_length_b [4.0769] _cell_length_c [5.7677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TbYAsP] _chemical_formula_sum '[Tb1 Y1 As1 P1]' _cell_volume [95.8665] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.5000 1 As As2 1 0.5000 0.5000 0.5000 1 P P3 1 0.0000 0.0000 0.0000 1 ]

agm001458934

BiBrFe2Zn

data_[Zn1Fe2Bi1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.8002] _cell_length_b [4.8002] _cell_length_c [5.0227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnFe2BiBr] _chemical_formula_sum '[Zn1 Fe2 Bi1 Br1]' _cell_volume [115.7321] _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 [ Zn Zn0 1 0.0000 0.0000 0.0000 1 Fe Fe1 2 0.0000 0.5000 0.0000 1 Bi Bi2 1 0.5000 0.5000 0.5000 1 Br Br3 1 0.0000 0.0000 0.5000 1 ]

oqmd-6438752

Nd2Si2Ti

data_[Nd4Ti2Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.5173] _cell_length_b [4.5173] _cell_length_c [13.8406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Nd2TiSi2] _chemical_formula_sum '[Nd4 Ti2 Si4]' _cell_volume [244.5885] _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 [ Nd Nd0 4 0.3333 0.6667 0.6074 1 Ti Ti1 2 0.0000 0.0000 0.2500 1 Si Si2 2 0.0000 0.0000 0.0000 1 Si Si3 2 0.3333 0.6667 0.2500 1 ]

agm004644996

Ac6I3Ir2Te

data_[Ac12Te2Ir4I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Te 2.1000 1.4000 1.2933 Ir 2.2000 1.3500 0.7650 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.9429] _cell_length_b [13.7462] _cell_length_c [8.9200] _cell_angle_alpha [90.0000] _cell_angle_beta [107.2954] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac6TeIr2I3] _chemical_formula_sum '[Ac12 Te2 Ir4 I6]' _cell_volume [929.8917] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 8 0.2496 0.1848 0.1917 1 Ac Ac1 4 0.1946 0.5000 0.1905 1 Te Te2 2 0.0000 0.0000 0.0000 1 Ir Ir3 4 0.0000 0.3328 0.0000 1 I I4 4 0.0000 0.1586 0.5000 1 I I5 2 0.0000 0.5000 0.5000 1 ]

oqmd-2590044

BCuLiZr

data_[Li4Zr4Cu4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.8518] _cell_length_b [5.8518] _cell_length_c [5.8518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiZrCuB] _chemical_formula_sum '[Li4 Zr4 Cu4 B4]' _cell_volume [200.3883] _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 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Cu Cu2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.0000 1 ]

oqmd-8957992

CrCsPdTe3

data_[Cs4Cr4Te12Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [17.3778] _cell_length_b [4.0251] _cell_length_c [10.7022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsCrTe3Pd] _chemical_formula_sum '[Cs4 Cr4 Te12 Pd4]' _cell_volume [748.5921] _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 0.2345 0.2500 0.4477 1 Cr Cr1 4 0.0159 0.2500 0.1691 1 Te Te2 4 0.0755 0.2500 0.9281 1 Te Te3 4 0.0825 0.7500 0.6361 1 Te Te4 4 0.1179 0.7500 0.2186 1 Pd Pd5 4 0.0154 0.7500 0.4025 1 ]

agm001404814

AcEuInLa

data_[Ac4La4Eu4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 La 1.1000 1.9500 1.1720 Eu 1.2000 1.8500 1.1985 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [8.2374] _cell_length_b [8.2374] _cell_length_c [8.2374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcLaEuIn] _chemical_formula_sum '[Ac4 La4 Eu4 In4]' _cell_volume [558.9431] _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 Ac Ac1 4 0.2500 0.2500 0.2500 1 Eu Eu2 4 0.0000 0.0000 0.0000 1 In In3 4 0.2500 0.2500 0.7500 1 ]

agm001275002

HfThZr

data_[Hf1Th1Zr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Th 1.3000 1.8000 1.0800 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [5.1778] _cell_length_b [5.1778] _cell_length_c [3.3771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [HfThZr] _chemical_formula_sum '[Hf1 Th1 Zr1]' _cell_volume [78.4101] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.7641 1 Th Th1 1 0.6667 0.3333 0.3300 1 Zr Zr2 1 0.3333 0.6667 0.9059 1 ]

oqmd-9155652

CoS3TiTl

data_[Ti4Tl4Co4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Tl 1.6200 1.9000 1.3325 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.4987] _cell_length_b [14.5242] _cell_length_c [9.3277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [TiTlCoS3] _chemical_formula_sum '[Ti4 Tl4 Co4 S12]' _cell_volume [473.9878] _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 0.0000 0.0000 1 Tl Tl1 4 0.0000 0.2510 0.7500 1 Co Co2 4 0.0000 0.4671 0.2500 1 S S3 8 0.0000 0.3838 0.0502 1 S S4 4 0.0000 0.0599 0.2500 1 ]

agm005719189

La7Tb16Tm6

data_[La28Tb64Tm24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tb 1.1000 1.7500 0.9815 Tm 1.2500 1.7500 1.0950 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [15.9793] _cell_length_b [15.9793] _cell_length_c [15.9793] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [La7(Tb8Tm3)2] _chemical_formula_sum '[La28 Tb64 Tm24]' _cell_volume [4080.1396] _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 32 0.1298 0.1298 0.1298 1 Tb Tb1 32 0.1500 0.1500 0.3500 1 La La2 24 0.0000 0.2500 0.2500 1 La La3 4 0.0000 0.0000 0.0000 1 Tm Tm4 24 0.0000 0.0000 0.2524 1 ]

agm001035168

NdSbTe

data_[Nd4Sb4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0649] _cell_length_b [4.0649] _cell_length_c [23.4584] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdSbTe] _chemical_formula_sum '[Nd4 Sb4 Te4]' _cell_volume [387.6196] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3639 1 Sb Sb1 4 0.0000 0.0000 0.2154 1 Te Te2 4 0.0000 0.0000 0.0736 1 ]

agm001658585

HIr2LiPd

data_[Li1H1Ir2Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 H 2.2000 0.2500 0.0000 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8267] _cell_length_b [3.8267] _cell_length_c [4.0147] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiHIr2Pd] _chemical_formula_sum '[Li1 H1 Ir2 Pd1]' _cell_volume [58.7900] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.5000 1 Ir Ir1 2 0.0000 0.5000 0.0000 1 H H2 1 0.0000 0.0000 0.0000 1 Pd Pd3 1 0.5000 0.5000 0.5000 1 ]

agm002836326

HMoNb2

data_[Nb8Mo4H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Mo 2.1600 1.4500 0.7750 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.0178] _cell_length_b [6.0178] _cell_length_c [6.4224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Nb2MoH] _chemical_formula_sum '[Nb8 Mo4 H4]' _cell_volume [232.5813] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.1669 0.2500 0.6250 1 Mo Mo1 4 0.0000 0.0000 0.0000 1 H H2 4 0.0000 0.0000 0.5000 1 ]

agm005539800

Cd11Sn

data_[Cd44Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [12.1975] _cell_length_b [12.1975] _cell_length_c [7.7243] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Cd11Sn] _chemical_formula_sum '[Cd44 Sn4]' _cell_volume [1149.2137] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 32 0.1201 0.1994 0.7954 1 Cd Cd1 8 0.0000 0.2500 0.1250 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.0000 0.5000 1 ]

mp-1197260

F15HXe2

data_[H4Xe8F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Xe 2.6000 2.16 0.6200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [11.0171] _cell_length_b [15.7750] _cell_length_c [6.5549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [HXe2F15] _chemical_formula_sum '[H4 Xe8 F60]' _cell_volume [1139.2033] _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 [ H H0 4 0.1887 0.3606 0.8042 1 Xe Xe1 4 0.0907 0.8122 0.7100 1 Xe Xe2 4 0.2157 0.5373 0.2497 1 F F3 4 0.0057 0.2928 0.1833 1 F F4 4 0.0533 0.4829 0.2125 1 F F5 4 0.0590 0.8140 0.4116 1 F F6 4 0.0670 0.9648 0.0577 1 F F7 4 0.0721 0.1379 0.2583 1 F F8 4 0.0878 0.7756 0.9993 1 F F9 4 0.1127 0.9652 0.6278 1 F F10 4 0.1137 0.6401 0.2714 1 F F11 4 0.1532 0.1221 0.7897 1 F F12 4 0.1550 0.3289 0.5969 1 F F13 4 0.1906 0.5395 0.5508 1 F F14 4 0.1999 0.3751 0.9499 1 F F15 4 0.2121 0.5698 0.9575 1 F F16 4 0.2259 0.7306 0.6656 1 F F17 4 0.2489 0.8907 0.8862 1 ]

agm2000134751

Au3Br8Te

data_[Te1Au3Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [7.0229] _cell_length_b [7.8267] _cell_length_c [21.0507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [TeAu3Br8] _chemical_formula_sum '[Te1 Au3 Br8]' _cell_volume [1157.0861] _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 [ Te Te0 1 0.1677 0.5000 0.5574 1 Au Au1 2 0.4192 0.1713 0.4433 1 Au Au2 1 0.7496 0.0000 0.4503 1 Br Br3 2 0.0717 0.2485 0.4448 1 Br Br4 2 0.3118 0.2601 0.6224 1 Br Br5 1 0.5157 0.5000 0.4601 1 Br Br6 1 0.6898 0.0000 0.3350 1 Br Br7 1 0.7479 0.0000 0.5664 1 Br Br8 1 0.8452 0.5000 0.6098 1 ]

agm003014462

Sc2SrTl2

data_[Sr2Sc4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.0076] _cell_length_b [9.0076] _cell_length_c [3.4369] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr(ScTl)2] _chemical_formula_sum '[Sr2 Sc4 Tl4]' _cell_volume [278.8599] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.1328 0.6328 0.5000 1 Tl Tl2 4 0.1659 0.3341 0.0000 1 ]

agm005600730

CaLa3Sm2

data_[Ca8La24Sm16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.4230] _cell_length_b [10.5643] _cell_length_c [22.2794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [CaLa3Sm2] _chemical_formula_sum '[Ca8 La24 Sm16]' _cell_volume [1747.1289] _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 [ Ca Ca0 8 0.0000 0.0000 0.5000 1 La La1 16 0.0000 0.0000 0.3319 1 La La2 8 0.0000 0.0000 0.0000 1 Sm Sm3 16 0.0000 0.0000 0.1628 1 ]

agm004276788

InSr2Zr

data_[Sr2Zr1In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7518] _cell_length_b [4.1046] _cell_length_c [9.2342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [Sr2ZrIn] _chemical_formula_sum '[Sr2 Zr1 In1]' _cell_volume [142.2048] _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 0.9388 1 Sr Sr1 1 0.5000 0.5000 0.3045 1 Zr Zr2 1 0.0000 0.0000 0.5610 1 In In3 1 0.5000 0.5000 0.6956 1 ]

agm005084900

Br6CrInRb

data_[Rb1Cr1In1Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P312] _cell_length_a [7.1813] _cell_length_b [7.1813] _cell_length_c [7.5018] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [149] _chemical_formula_structural [RbCrInBr6] _chemical_formula_sum '[Rb1 Cr1 In1 Br6]' _cell_volume [335.0465] _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 0.0000 1 Cr Cr1 1 0.3333 0.6667 0.5000 1 In In2 1 0.6667 0.3333 0.5000 1 Br Br3 6 0.0417 0.3883 0.6961 1 ]

agm005563648

Pt2Sr5Tl2

data_[Sr20Tl8Pt8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tl 1.6200 1.9000 1.3325 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [17.6412] _cell_length_b [8.1628] _cell_length_c [8.2052] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [Sr5(TlPt)2] _chemical_formula_sum '[Sr20 Tl8 Pt8]' _cell_volume [1181.5676] _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 16 0.1219 0.1736 0.6732 1 Sr Sr1 4 0.0000 0.0000 0.0000 1 Tl Tl2 8 0.2198 0.0000 0.0000 1 Pt Pt3 8 0.0000 0.1201 0.3791 1 ]

agm005710170

Ge4La5Sc4

data_[La10Sc8Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [12.6128] _cell_length_b [12.6128] _cell_length_c [4.3572] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [La5(ScGe)4] _chemical_formula_sum '[La10 Sc8 Ge8]' _cell_volume [693.1525] _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 8 0.1305 0.7992 0.5000 1 La La1 2 0.0000 0.0000 0.0000 1 Sc Sc2 8 0.0860 0.4017 0.5000 1 Ge Ge3 8 0.0616 0.2538 0.0000 1 ]

agm004807026

Er4InRhTl2

data_[Er12Tl6In3Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Tl 1.6200 1.9000 1.3325 In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.2295] _cell_length_b [5.2295] _cell_length_c [25.1244] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Er4Tl2InRh] _chemical_formula_sum '[Er12 Tl6 In3 Rh3]' _cell_volume [595.0305] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 6 0.0000 0.0000 0.1315 1 Er Er1 6 0.0000 0.0000 0.3860 1 Tl Tl2 6 0.0000 0.0000 0.2552 1 In In3 3 0.0000 0.0000 0.0000 1 Rh Rh4 3 -0.0000 -0.0000 0.5000 1 ]

oqmd-8911365

DyFeLiS3

data_[Li4Dy4Fe4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Dy 1.2200 1.7500 1.1310 Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.9611] _cell_length_b [3.7731] _cell_length_c [10.6684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiDyFeS3] _chemical_formula_sum '[Li4 Dy4 Fe4 S12]' _cell_volume [521.7151] _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 0.2218 0.7500 0.6748 1 Dy Dy1 4 0.0338 0.2500 0.3447 1 Fe Fe2 4 0.0200 0.7500 0.0822 1 S S3 4 0.0833 0.7500 0.8791 1 S S4 4 0.1048 0.2500 0.5810 1 S S5 4 0.1511 0.7500 0.2303 1 ]

agm001150180

GdNbPa2

data_[Gd1Pa2Nb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Pa 1.5000 1.8000 1.0400 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9038] _cell_length_b [3.9038] _cell_length_c [6.6009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GdPa2Nb] _chemical_formula_sum '[Gd1 Pa2 Nb1]' _cell_volume [100.5966] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.5000 0.5000 0.5000 1 Pa Pa1 2 0.0000 0.0000 0.2107 1 Nb Nb2 1 0.5000 0.5000 0.0000 1 ]

agm003712296

Ni3SnTh

data_[Th4Ni12Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.8842] _cell_length_b [16.6790] _cell_length_c [4.5215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ThNi3Sn] _chemical_formula_sum '[Th4 Ni12 Sn4]' _cell_volume [368.3348] _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 [ Th Th0 4 0.0000 0.4123 0.2500 1 Ni Ni1 8 0.2370 0.2183 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 Sn Sn3 4 0.0000 0.1463 0.2500 1 ]

agm1000017509

N4Zr3

data_[Zr6N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [17.4670] _cell_length_b [17.4670] _cell_length_c [4.3669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Zr3N4] _chemical_formula_sum '[Zr6 N8]' _cell_volume [1153.8310] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0246 0.1250 0.7500 1 N N1 6 0.0303 0.1539 0.2500 1 N N2 2 0.0000 0.0000 0.0000 1 ]

agm004606626

Ce2K3Se6Tl

data_[K6Ce4Tl2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ce 1.1200 1.8500 1.0800 Tl 1.6200 1.9000 1.3325 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.6846] _cell_length_b [13.2892] _cell_length_c [7.9935] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8982] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Ce2TlSe6] _chemical_formula_sum '[K6 Ce4 Tl2 Se12]' _cell_volume [772.3095] _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 0.1550 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Ce Ce2 4 0.0000 0.3322 0.0000 1 Tl Tl3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2439 0.3150 0.7909 1 Se Se5 4 0.2011 0.5000 0.2065 1 ]

agm005505780

Cu2MgSe2

data_[Mg4Cu8Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.2042] _cell_length_b [4.6822] _cell_length_c [13.1099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Mg(CuSe)2] _chemical_formula_sum '[Mg4 Cu8 Se8]' _cell_volume [380.8379] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.1941 0.2500 1 Cu Cu1 8 0.2130 0.0000 0.0000 1 Se Se2 8 0.0000 0.2840 0.6234 1 ]

agm005156070

CuEr2PmSe5

data_[Pm4Er8Cu4Se20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [3.9463] _cell_length_b [19.0096] _cell_length_c [11.5712] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [PmEr2CuSe5] _chemical_formula_sum '[Pm4 Er8 Cu4 Se20]' _cell_volume [868.0463] _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 0.1924 0.0101 1 Er Er1 4 0.0000 0.0909 0.6825 1 Er Er2 4 0.0000 0.1102 0.3082 1 Cu Cu3 4 0.0000 0.4314 0.4515 1 Se Se4 4 0.0000 0.0450 0.0636 1 Se Se5 4 0.0000 0.3022 0.6956 1 Se Se6 4 0.0000 0.3278 0.3260 1 Se Se7 4 0.0000 0.3584 0.0046 1 Se Se8 4 0.0000 0.4965 0.7818 1 ]

agm003504741

AgCs6O2

data_[Cs12Ag2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [15.1183] _cell_length_b [6.2446] _cell_length_c [11.2340] _cell_angle_alpha [90.0000] _cell_angle_beta [121.4705] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Cs6AgO2] _chemical_formula_sum '[Cs12 Ag2 O4]' _cell_volume [904.5693] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0198 0.0000 0.1739 1 Cs Cs1 4 0.1785 0.5000 0.6466 1 Cs Cs2 4 0.2116 0.5000 0.0675 1 Ag Ag3 2 0.0000 0.0000 0.5000 1 O O4 4 0.1728 0.0000 0.0778 1 ]

agm005582522

Cl16Hg5Mn3

data_[Mn6Hg10Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Hg 2.0000 1.5000 1.2450 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [13.6198] _cell_length_b [7.6117] _cell_length_c [12.3514] _cell_angle_alpha [90.0000] _cell_angle_beta [91.7149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Mn3Hg5Cl16] _chemical_formula_sum '[Mn6 Hg10 Cl32]' _cell_volume [1279.8823] _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 0.0814 0.2526 0.7139 1 Mn Mn1 2 0.1736 0.0000 0.2151 1 Hg Hg2 4 0.4194 0.2475 0.2164 1 Hg Hg3 2 0.1645 0.5000 0.9820 1 Hg Hg4 2 0.3238 0.0000 0.4877 1 Hg Hg5 2 0.3278 0.5000 0.7164 1 Cl Cl6 4 0.0938 0.2377 0.0985 1 Cl Cl7 4 0.2362 0.2595 0.8372 1 Cl Cl8 4 0.2503 0.2302 0.3396 1 Cl Cl9 4 0.4204 0.2544 0.5970 1 Cl Cl10 2 0.0089 0.0000 0.8207 1 Cl Cl11 2 0.0113 0.5000 0.8284 1 Cl Cl12 2 0.0169 0.0000 0.3265 1 Cl Cl13 2 0.1508 0.5000 0.6001 1 Cl Cl14 2 0.1541 0.0000 0.6047 1 Cl Cl15 2 0.3254 0.0000 0.0963 1 Cl Cl16 2 0.3475 0.5000 0.0885 1 Cl Cl17 2 0.4924 0.0000 0.3440 1 ]

agm005594831

ErPmZn10

data_[Pm1Er1Zn10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Er 1.2400 1.7500 1.0300 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2237] _cell_length_b [5.3351] _cell_length_c [9.2145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [PmErZn10] _chemical_formula_sum '[Pm1 Er1 Zn10]' _cell_volume [207.6399] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 1 0.0000 0.0000 0.0000 1 Er Er1 1 0.0000 0.5000 0.5000 1 Zn Zn2 4 0.5000 0.2513 0.2526 1 Zn Zn3 2 0.0000 0.0000 0.3382 1 Zn Zn4 2 0.0000 0.5000 0.1710 1 Zn Zn5 1 0.5000 0.0000 0.5000 1 Zn Zn6 1 0.5000 0.5000 0.0000 1 ]

agm003580944

CrF6Li3

data_[Li12Cr4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.7688] _cell_length_b [7.1890] _cell_length_c [10.2043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Li3CrF6] _chemical_formula_sum '[Li12 Cr4 F24]' _cell_volume [496.5461] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2500 0.2500 0.2500 1 Li Li1 4 0.0000 0.0000 0.5000 1 Cr Cr2 4 0.0000 0.0000 0.0000 1 F F3 16 0.2064 0.0000 0.1344 1 F F4 8 0.0000 0.2382 0.5000 1 ]

agm004660737

CeDy2Ho6Pm3

data_[Ce2Pm6Dy4Ho12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pm 1.1300 1.8500 1.1100 Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.1748] _cell_length_b [10.6917] _cell_length_c [11.7580] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0694] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CePm3(DyHo3)2] _chemical_formula_sum '[Ce2 Pm6 Dy4 Ho12]' _cell_volume [764.2894] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Pm Pm1 4 0.0000 0.1676 0.5000 1 Pm Pm2 2 0.0000 0.5000 0.5000 1 Dy Dy3 4 0.0000 0.3333 0.0000 1 Ho Ho4 8 0.2483 0.1655 0.2473 1 Ho Ho5 4 0.2484 0.0000 0.7526 1 ]

agm003156237

BeCoHf

data_[Hf2Be2Co2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.0354] _cell_length_b [3.0354] _cell_length_c [8.7023] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [HfBeCo] _chemical_formula_sum '[Hf2 Be2 Co2]' _cell_volume [80.1798] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 2 0.0000 0.0000 0.9995 1 Be Be1 2 0.0000 0.0000 0.3033 1 Co Co2 2 0.0000 0.0000 0.6972 1 ]

agm003970250

Cd2NaTl

data_[Na2Tl2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.2544] _cell_length_b [5.4282] _cell_length_c [12.5563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [NaTlCd2] _chemical_formula_sum '[Na2 Tl2 Cd4]' _cell_volume [221.8088] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.0000 1 Tl Tl1 2 0.0000 0.0000 0.5000 1 Cd Cd2 4 0.0000 0.0000 0.2558 1 ]

agm004828508

Bi2NaS4Sm

data_[Na1Sm1Bi2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sm 1.1700 1.8500 1.2290 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.4369] _cell_length_b [3.9814] _cell_length_c [7.7061] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1351] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [NaSm(BiS2)2] _chemical_formula_sum '[Na1 Sm1 Bi2 S4]' _cell_volume [215.5637] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1 Sm Sm1 1 0.5000 0.5000 0.5000 1 Bi Bi2 1 0.0000 0.0000 0.5000 1 Bi Bi3 1 0.5000 0.5000 0.0000 1 S S4 2 0.1108 0.5000 0.2945 1 S S5 2 0.3956 0.0000 0.7148 1 ]

agm003061894

CuLaSn

data_[La6Cu6Sn6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7190] _cell_length_b [4.7190] _cell_length_c [24.3134] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaCuSn] _chemical_formula_sum '[La6 Cu6 Sn6]' _cell_volume [468.9011] _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 [ La La0 3 -0.0000 -0.0000 0.5000 1 La La1 3 0.0000 0.0000 0.0000 1 Cu Cu2 6 0.0000 0.0000 0.1180 1 Sn Sn3 6 0.0000 0.0000 0.2468 1 ]

agm004354477

BaSrZr2

data_[Ba2Sr2Zr4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [4.0467] _cell_length_b [5.4190] _cell_length_c [12.0731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [BaSrZr2] _chemical_formula_sum '[Ba2 Sr2 Zr4]' _cell_volume [264.7524] _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 0.0000 1 Sr Sr1 2 0.0000 0.5000 0.5000 1 Zr Zr2 4 0.0000 0.0000 0.2541 1 ]

agm002926282

IIn2Pb2

data_[In4Pb4I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Pb 2.3300 1.8000 1.1225 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2934] _cell_length_b [4.2934] _cell_length_c [17.9713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [In2Pb2I] _chemical_formula_sum '[In4 Pb4 I2]' _cell_volume [331.2684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 4 0.0000 0.5000 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.3895 1 I I2 2 0.0000 0.0000 0.0000 1 ]

agm004627046

Br3La6NS2

data_[La12S4Br6N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.0818] _cell_length_b [12.2001] _cell_length_c [7.6508] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6983] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La6S2Br3N] _chemical_formula_sum '[La12 S4 Br6 N2]' _cell_volume [629.7339] _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 8 0.2165 0.1516 0.1969 1 La La1 4 0.2344 0.0000 0.7932 1 S S2 4 0.0000 0.3354 0.0000 1 Br Br3 4 0.0000 0.1788 0.5000 1 Br Br4 2 0.0000 0.5000 0.5000 1 N N5 2 0.0000 0.0000 0.0000 1 ]

agm003488475

CdHo2Sc6

data_[Ho4Sc12Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.3479] _cell_length_b [9.6365] _cell_length_c [14.4747] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ho2Sc6Cd] _chemical_formula_sum '[Ho4 Sc12 Cd2]' _cell_volume [466.9776] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.5000 0.1380 1 Sc Sc1 8 0.0000 0.1608 0.1825 1 Sc Sc2 4 0.0000 0.2291 0.5000 1 Cd Cd3 2 0.0000 0.0000 0.0000 1 ]

agm001027562

CuTaZr

data_[Zr6Ta6Cu6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5200] _cell_length_b [4.5200] _cell_length_c [18.6330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ZrTaCu] _chemical_formula_sum '[Zr6 Ta6 Cu6]' _cell_volume [329.6719] _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 [ Zr Zr0 6 0.0000 0.0000 0.3859 1 Ta Ta1 6 0.0000 0.0000 0.8014 1 Cu Cu2 6 0.0000 0.0000 0.0626 1 ]

agm001431555

CrFe2ScTa

data_[Sc1Ta1Cr1Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2308] _cell_length_b [4.2308] _cell_length_c [4.4258] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScTaCrFe2] _chemical_formula_sum '[Sc1 Ta1 Cr1 Fe2]' _cell_volume [79.2210] _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 Ta Ta1 1 0.5000 0.5000 0.5000 1 Cr Cr2 1 0.0000 0.0000 0.0000 1 Fe Fe3 2 0.0000 0.5000 0.0000 1 ]

agm2000065116

F2Ge2Te3

data_[Ge4Te6F4] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [19.1629] _cell_length_b [7.8591] _cell_length_c [9.3600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ge2Te3F2] _chemical_formula_sum '[Ge4 Te6 F4]' _cell_volume [1409.6453] _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 4 0.3914 0.0000 0.1329 1 Te Te1 4 0.5000 0.2219 0.0378 1 Te Te2 2 0.5000 0.0000 0.7310 1 F F3 4 0.4095 0.0000 0.3231 1 ]

agm005999646

CuSc3Zn8

data_[Sc9Zn24Cu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.1762] _cell_length_b [5.1762] _cell_length_c [25.4035] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [Sc3Zn8Cu] _chemical_formula_sum '[Sc9 Zn24 Cu3]' _cell_volume [589.4527] _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 [ Sc Sc0 3 0.0000 0.0000 0.0052 1 Sc Sc1 3 0.0000 0.0000 0.4978 1 Sc Sc2 3 0.0000 0.0000 0.6230 1 Zn Zn3 9 0.0012 0.5006 0.0628 1 Zn Zn4 9 0.1668 0.3337 0.8950 1 Zn Zn5 3 0.0000 0.0000 0.3127 1 Zn Zn6 3 0.0000 0.0000 0.8121 1 Cu Cu7 3 0.0000 0.0000 0.1258 1 ]

agm001363550

CrGaMoOs

data_[Cr4Ga4Mo4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1079] _cell_length_b [6.1079] _cell_length_c [6.1079] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CrGaMoOs] _chemical_formula_sum '[Cr4 Ga4 Mo4 Os4]' _cell_volume [227.8634] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 4 0.0000 0.0000 0.0000 1 Ga Ga1 4 0.2500 0.2500 0.2500 1 Mo Mo2 4 0.2500 0.2500 0.7500 1 Os Os3 4 0.0000 0.0000 0.5000 1 ]

agm005131369

CdCu2Pt5Y2

data_[Y4Cd2Cu4Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cd 1.6900 1.5500 1.0900 Cu 1.9000 1.3500 0.8200 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.4024] _cell_length_b [9.4024] _cell_length_c [3.9688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Y2CdCu2Pt5] _chemical_formula_sum '[Y4 Cd2 Cu4 Pt10]' _cell_volume [350.8597] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.1760 0.3240 0.0000 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 Cu Cu2 4 0.1205 0.6205 0.0000 1 Pt Pt3 8 0.0717 0.7914 0.5000 1 Pt Pt4 2 0.0000 0.5000 0.5000 1 ]

agm005203824

HInMgPr

data_[Pr2Mg2In2H2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Mg 1.3100 1.5000 0.8600 In 1.7800 1.5500 0.9400 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.4525] _cell_length_b [4.4525] _cell_length_c [8.3652] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrMgInH] _chemical_formula_sum '[Pr2 Mg2 In2 H2]' _cell_volume [165.8350] _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 2 0.0000 0.5000 0.8666 1 Mg Mg1 2 0.0000 0.0000 0.5000 1 In In2 2 0.0000 0.5000 0.2703 1 H H3 2 0.0000 0.0000 0.0000 1 ]

agm005062601

Br4LiNaPb

data_[Na4Li4Pb4Br16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [8.4474] _cell_length_b [8.7075] _cell_length_c [12.1024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [NaLiPbBr4] _chemical_formula_sum '[Na4 Li4 Pb4 Br16]' _cell_volume [890.1967] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2500 0.2500 0.7500 1 Li Li1 4 0.0000 0.2500 0.3587 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Br Br3 8 0.0000 0.0058 0.7492 1 Br Br4 8 0.2437 0.2500 0.5001 1 ]

agm003679528

B5CeNi7

data_[Ce2Ni14B10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [4.7073] _cell_length_b [8.1660] _cell_length_c [6.8160] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [CeNi7B5] _chemical_formula_sum '[Ce2 Ni14 B10]' _cell_volume [262.0087] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.9897 1 Ni Ni1 4 0.0000 0.2842 0.5567 1 Ni Ni2 4 0.0000 0.3421 0.9446 1 Ni Ni3 2 0.0000 0.0000 0.3299 1 Ni Ni4 2 0.0000 0.0000 0.6602 1 Ni Ni5 2 0.0000 0.5000 0.2800 1 B B6 8 0.1796 0.2601 0.2554 1 B B7 2 0.0000 0.5000 0.7161 1 ]

agm002664635

AsCr2Cu

data_[Cr8Cu4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9543] _cell_length_b [5.9543] _cell_length_c [5.9543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cr2CuAs] _chemical_formula_sum '[Cr8 Cu4 As4]' _cell_volume [211.1001] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 8 0.2500 0.2500 0.2500 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 As As2 4 0.0000 0.0000 0.5000 1 ]

agm004704287

K4Nb3O12Th

data_[K8Th2Nb6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Th 1.3000 1.8000 1.0800 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.3998] _cell_length_b [8.3998] _cell_length_c [8.3998] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [K4ThNb3O12] _chemical_formula_sum '[K8 Th2 Nb6 O24]' _cell_volume [592.6605] _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 8 0.2500 0.2500 0.2500 1 Th Th1 2 0.0000 0.0000 0.0000 1 Nb Nb2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2686 1 O O4 12 0.0000 0.2500 0.5000 1 ]

agm002962930

BeP2Ti2

data_[Ti4Be2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Be 1.5700 1.0500 0.5900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [6.2624] _cell_length_b [6.2624] _cell_length_c [3.4117] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ti2BeP2] _chemical_formula_sum '[Ti4 Be2 P4]' _cell_volume [133.8003] _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 4 0.1572 0.6572 0.5000 1 Be Be1 2 0.0000 0.0000 0.0000 1 P P2 4 0.1457 0.3543 0.0000 1 ]

agm005508387

C3Tc2

data_[Tc16C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [8.4381] _cell_length_b [8.8764] _cell_length_c [5.3567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Tc2C3] _chemical_formula_sum '[Tc16 C24]' _cell_volume [401.2119] _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 [ Tc Tc0 16 0.0661 0.2770 0.5673 1 C C1 16 0.0858 0.3970 0.2588 1 C C2 8 0.0000 0.0000 0.5979 1 ]

agm006016810

Dy3Sc6Y

data_[Dy9Y3Sc18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.2684] _cell_length_b [9.2684] _cell_length_c [11.2588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Dy3YSc6] _chemical_formula_sum '[Dy9 Y3 Sc18]' _cell_volume [837.5878] _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 [ Dy Dy0 6 0.0000 0.0000 0.2487 1 Dy Dy1 3 0.0000 0.0000 0.0000 1 Y Y2 3 0.0000 0.0000 0.5000 1 Sc Sc3 18 0.0009 0.6654 0.4180 1 ]

agm002502490

CuKOs3

data_[K1Cu1Os3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5687] _cell_length_b [4.5687] _cell_length_c [4.5687] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KCuOs3] _chemical_formula_sum '[K1 Cu1 Os3]' _cell_volume [95.3619] _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 Cu Cu1 1 0.5000 0.5000 0.5000 1 Os Os2 3 0.0000 0.0000 0.5000 1 ]

agm001666451

Ag2GaPtRb

data_[Rb1Ga1Ag2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3784] _cell_length_b [5.3784] _cell_length_c [4.8043] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbGaAg2Pt] _chemical_formula_sum '[Rb1 Ga1 Ag2 Pt1]' _cell_volume [138.9766] _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 0.5000 0.5000 0.5000 1 Ga Ga1 1 0.0000 0.0000 0.5000 1 Ag Ag2 2 0.0000 0.5000 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.0000 1 ]

agm005705400

Al11CrNp

data_[Np2Al22Cr2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 Al 1.6100 1.2500 0.6750 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2367] _cell_length_b [12.7644] _cell_length_c [6.9968] _cell_angle_alpha [90.0000] _cell_angle_beta [111.9621] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NpAl11Cr] _chemical_formula_sum '[Np2 Al22 Cr2]' _cell_volume [433.7489] _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 0.0000 0.0000 0.0000 1 Al Al1 8 0.1166 0.3943 0.2201 1 Al Al2 8 0.1637 0.1717 0.3599 1 Al Al3 4 0.2500 0.2500 0.0000 1 Al Al4 2 0.0000 0.5000 0.5000 1 Cr Cr5 2 0.0000 0.0000 0.5000 1 ]

agm005468108

BrCdTe4

data_[Cd4Te16Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.0195] _cell_length_b [9.0195] _cell_length_c [9.0195] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdTe4Br] _chemical_formula_sum '[Cd4 Te16 Br4]' _cell_volume [733.7525] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Te Te1 16 0.1252 0.3748 0.8748 1 Br Br2 4 0.2500 0.2500 0.2500 1 ]

agm003955634

CrIr2Zr

data_[Zr2Cr2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.9339] _cell_length_b [7.1342] _cell_length_c [3.0530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [ZrCrIr2] _chemical_formula_sum '[Zr2 Cr2 Ir4]' _cell_volume [129.2425] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.0000 0.5000 1 Cr Cr1 2 0.0000 0.5000 0.5000 1 Ir Ir2 4 0.2500 0.2500 0.0000 1 ]

agm005503764

P2Ru

data_[P6Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9258] _cell_length_b [6.9258] _cell_length_c [2.9474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [P2Ru] _chemical_formula_sum '[P6 Ru3]' _cell_volume [122.4377] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 3 0.0000 0.2870 0.0000 1 P P1 3 0.0000 0.5914 0.5000 1 Ru Ru2 2 0.3333 0.6667 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]

oqmd-2324114

AgInLi2

data_[Li8In4Ag4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5303] _cell_length_b [6.5303] _cell_length_c [6.5303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Li2InAg] _chemical_formula_sum '[Li8 In4 Ag4]' _cell_volume [278.4794] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.2500 0.2500 0.2500 1 In In2 4 0.0000 0.0000 0.5000 1 Ag Ag3 4 0.2500 0.2500 0.7500 1 ]

agm005080995

CaO6WZr

data_[Ca2Zr2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31c] _cell_length_a [5.4155] _cell_length_b [5.4155] _cell_length_c [9.9704] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [163] _chemical_formula_structural [CaZrWO6] _chemical_formula_sum '[Ca2 Zr2 W2 O12]' _cell_volume [253.2367] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Zr Zr1 2 0.3333 0.6667 0.2500 1 W W2 2 0.3333 0.6667 0.7500 1 O O3 12 0.0225 0.3767 0.6412 1 ]

agm002600389

HfRb3Si

data_[Rb3Hf1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [6.7148] _cell_length_b [6.7148] _cell_length_c [6.7148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Rb3HfSi] _chemical_formula_sum '[Rb3 Hf1 Si1]' _cell_volume [302.7554] _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 3 0.0000 0.0000 0.5000 1 Hf Hf1 1 0.5000 0.5000 0.5000 1 Si Si2 1 0.0000 0.0000 0.0000 1 ]

agm2000123596

Cl2Cs

data_[Cs1Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7607] _cell_length_b [4.7607] _cell_length_c [17.6389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsCl2] _chemical_formula_sum '[Cs1 Cl2]' _cell_volume [399.7683] _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 0.5000 1 Cl Cl1 2 0.5000 0.5000 0.4252 1 ]

agm004061372

ClIr2Se

data_[Ir8Se4Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ir 2.2000 1.3500 0.7650 Se 2.5500 1.1500 1.0133 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3999] _cell_length_b [6.3999] _cell_length_c [6.3999] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ir2SeCl] _chemical_formula_sum '[Ir8 Se4 Cl4]' _cell_volume [262.1371] _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 Ir Ir1 4 0.2500 0.2500 0.7500 1 Se Se2 4 0.2500 0.2500 0.2500 1 Cl Cl3 4 0.0000 0.0000 0.5000 1 ]

agm003780156

FeIr2Tl

data_[Tl3Fe3Ir6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [2.8783] _cell_length_b [2.8783] _cell_length_c [26.9109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [TlFeIr2] _chemical_formula_sum '[Tl3 Fe3 Ir6]' _cell_volume [193.0759] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 3 0.0000 0.0000 0.5022 1 Fe Fe1 3 0.0000 0.0000 0.2565 1 Ir Ir2 3 0.0000 0.0000 0.7442 1 Ir Ir3 3 0.0000 0.0000 0.9972 1 ]

oqmd-2068029

CsNa3O4Ti

data_[Cs4Na12Ti4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.4823] _cell_length_b [8.5088] _cell_length_c [11.3011] _cell_angle_alpha [82.0161] _cell_angle_beta [75.8240] _cell_angle_gamma [79.3849] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CsNa3TiO4] _chemical_formula_sum '[Cs4 Na12 Ti4 O16]' _cell_volume [591.1259] _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 2 0.0295 0.3819 0.8759 1 Cs Cs1 2 0.0474 0.1380 0.6262 1 Na Na2 2 0.1859 0.4419 0.3984 1 Na Na3 2 0.2001 0.9422 0.8957 1 Na Na4 2 0.2047 0.1652 0.1468 1 Na Na5 2 0.4310 0.0432 0.3749 1 Na Na6 2 0.4633 0.5706 0.8740 1 Na Na7 2 0.4961 0.3336 0.6084 1 Ti Ti8 2 0.1670 0.7139 0.6452 1 Ti Ti9 2 0.4194 0.7883 0.1368 1 O O10 2 0.1169 0.1995 0.3546 1 O O11 2 0.1747 0.9191 0.1022 1 O O12 2 0.1808 0.7137 0.8072 1 O O13 2 0.2010 0.5136 0.5881 1 O O14 2 0.3290 0.6202 0.2487 1 O O15 2 0.3548 0.8384 0.5392 1 O O16 2 0.4099 0.3117 0.9974 1 O O17 2 0.4281 0.1122 0.7847 1 ]

agm1000006851

F3Ni

data_[Ni2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [18.1143] _cell_length_b [2.8963] _cell_length_c [18.1143] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [NiF3] _chemical_formula_sum '[Ni2 F6]' _cell_volume [823.0230] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0313 0.0000 0.6320 1 Ni Ni1 1 0.9805 0.0000 0.4145 1 F F2 1 0.0457 0.0000 0.5308 1 F F3 1 0.0473 0.5000 0.4110 1 F F4 1 0.1092 0.5000 0.6875 1 F F5 1 0.9143 0.5000 0.4197 1 F F6 1 0.9196 0.0000 0.3026 1 F F7 1 0.9520 0.5000 0.6018 1 ]

oqmd-4692901

NdNiTe3Tl

data_[Nd4Tl4Ni4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Tl 1.6200 1.9000 1.3325 Ni 1.9100 1.3500 0.7400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.6972] _cell_length_b [4.3066] _cell_length_c [12.9549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NdTlNiTe3] _chemical_formula_sum '[Nd4 Tl4 Ni4 Te12]' _cell_volume [708.3969] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0401 0.7500 0.6893 1 Tl Tl1 4 0.1931 0.7500 0.9996 1 Ni Ni2 4 0.2345 0.2500 0.8146 1 Te Te3 4 0.0397 0.2500 0.8631 1 Te Te4 4 0.1018 0.7500 0.4354 1 Te Te5 4 0.2110 0.2500 0.2236 1 ]

agm005166577

ErHo5PmSm2

data_[Pm4Sm8Ho20Er4] 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 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.7230] _cell_length_b [8.7230] _cell_length_c [15.2762] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [PmSm2Ho5Er] _chemical_formula_sum '[Pm4 Sm8 Ho20 Er4]' _cell_volume [1162.3641] _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 0.2500 1 Sm Sm1 8 0.1160 0.3840 0.0000 1 Ho Ho2 16 0.2092 0.2908 0.3631 1 Ho Ho3 4 0.0000 0.0000 0.0000 1 Er Er4 4 0.0000 0.5000 0.2500 1 ]

agm002731707

Pb2STi

data_[Ti4Pb8S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2542] _cell_length_b [7.2542] _cell_length_c [7.2542] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiPb2S] _chemical_formula_sum '[Ti4 Pb8 S4]' _cell_volume [381.7359] _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 0.0000 0.5000 1 Pb Pb1 8 0.2500 0.2500 0.2500 1 S S2 4 0.0000 0.0000 0.0000 1 ]

agm004646948

Bi2K3PaTe6

data_[K6Pa2Bi4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Pa 1.5000 1.8000 1.0400 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0523] _cell_length_b [13.9521] _cell_length_c [8.5899] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1741] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3Pa(BiTe3)2] _chemical_formula_sum '[K6 Pa2 Bi4 Te12]' _cell_volume [916.9094] _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 0.1705 0.5000 1 K K1 2 0.0000 0.5000 0.5000 1 Pa Pa2 2 0.0000 0.0000 0.0000 1 Bi Bi3 4 0.0000 0.3341 0.0000 1 Te Te4 8 0.2330 0.1634 0.2098 1 Te Te5 4 0.2442 0.5000 0.2113 1 ]

agm003849370

AuMg2Mn

data_[Mg2Mn1Au1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.3780] _cell_length_b [3.3780] _cell_length_c [6.5226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Mg2MnAu] _chemical_formula_sum '[Mg2 Mn1 Au1]' _cell_volume [74.4295] _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 [ Mg Mg0 1 0.0000 0.0000 0.9727 1 Mg Mg1 1 0.5000 0.5000 0.2739 1 Mn Mn2 1 0.0000 0.0000 0.5195 1 Au Au3 1 0.5000 0.5000 0.7340 1 ]

agm003619442

CsK2P

data_[Cs4K8P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.9539] _cell_length_b [8.1625] _cell_length_c [10.9560] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7141] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CsK2P] _chemical_formula_sum '[Cs4 K8 P4]' _cell_volume [843.0953] _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 0.0535 0.5153 0.2117 1 K K1 4 0.2964 0.1335 0.1281 1 K K2 4 0.3378 0.6987 0.0068 1 P P3 4 0.0360 0.6287 0.5205 1 ]

agm006076618

Cd7Li4Rh

data_[Li4Cd7Rh1] 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 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1813] _cell_length_b [5.9005] _cell_length_c [7.8253] _cell_angle_alpha [78.4799] _cell_angle_beta [72.4070] _cell_angle_gamma [89.3987] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li4Cd7Rh] _chemical_formula_sum '[Li4 Cd7 Rh1]' _cell_volume [223.1332] _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 0.1674 0.9168 0.3190 1 Li Li1 2 0.3184 0.3327 0.6763 1 Cd Cd2 2 0.1713 0.4035 0.3492 1 Cd Cd3 2 0.3173 0.8541 0.6653 1 Cd Cd4 2 0.4994 0.7592 0.0083 1 Cd Cd5 1 0.0000 0.5000 0.0000 1 Rh Rh6 1 0.0000 0.0000 0.0000 1 ]

agm002364248

O5S2Sm2Tb2

data_[Tb4Sm4S4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Sm 1.1700 1.8500 1.2290 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1206] _cell_length_b [4.1206] _cell_length_c [25.9284] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Tb2Sm2S2O5] _chemical_formula_sum '[Tb4 Sm4 S4 O10]' _cell_volume [440.2518] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.0799 1 Sm Sm1 4 0.0000 0.0000 0.3403 1 S S2 4 0.0000 0.0000 0.2358 1 O O3 8 0.0000 0.5000 0.1175 1 O O4 2 0.0000 0.0000 0.0000 1 ]

agm004463817

MgTl

data_[Mg6Tl6] 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 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [3.3563] _cell_length_b [13.1340] _cell_length_c [7.4391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [MgTl] _chemical_formula_sum '[Mg6 Tl6]' _cell_volume [327.9262] _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 [ Mg Mg0 4 0.5000 0.1166 0.5964 1 Mg Mg1 2 0.0000 0.0000 0.3015 1 Tl Tl2 4 0.0000 0.2302 0.2988 1 Tl Tl3 2 0.0000 0.0000 0.9101 1 ]

agm003640218

IrRh4Y5

data_[Y5Ir1Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3913] _cell_length_b [3.3913] _cell_length_c [17.6576] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Y5IrRh4] _chemical_formula_sum '[Y5 Ir1 Rh4]' _cell_volume [203.0842] _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 2 0.5000 0.5000 0.0992 1 Y Y1 2 0.5000 0.5000 0.3001 1 Y Y2 1 0.5000 0.5000 0.5000 1 Ir Ir3 1 0.0000 0.0000 0.0000 1 Rh Rh4 2 0.0000 0.0000 0.2010 1 Rh Rh5 2 0.0000 0.0000 0.4002 1 ]

oqmd-9651777

BHgOP

data_[Hg2B2P2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8523] _cell_length_b [3.8523] _cell_length_c [8.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [HgBPO] _chemical_formula_sum '[Hg2 B2 P2 O2]' _cell_volume [122.9800] _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 [ Hg Hg0 2 0.0000 0.0000 0.5000 1 B B1 2 0.0000 0.5000 0.0544 1 P P2 2 0.0000 0.5000 0.2871 1 O O3 2 0.0000 0.0000 0.0000 1 ]

oqmd-1992201

CrO3Pr

data_[Pr6Cr6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.4972] _cell_length_b [5.4972] _cell_length_c [15.0515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [PrCrO3] _chemical_formula_sum '[Pr6 Cr6 O18]' _cell_volume [393.9043] _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 [ Pr Pr0 6 0.0000 0.0000 0.3729 1 Cr Cr1 6 0.0000 0.0000 0.1593 1 O O2 18 0.0193 0.6201 0.4244 1 ]

agm2000057698

GdMn2N3

data_[Gd1Mn2N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.3962] _cell_length_b [3.5418] _cell_length_c [19.3086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [GdMn2N3] _chemical_formula_sum '[Gd1 Mn2 N3]' _cell_volume [232.2594] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 1 0.5000 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.5000 0.0974 1 N N2 2 0.0000 0.0000 0.1116 1 N N3 1 0.0000 0.5000 0.0000 1 ]

agm001399255

DyMgPrRh

data_[Pr4Dy4Mg4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.2936] _cell_length_b [7.2936] _cell_length_c [7.2936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrDyMgRh] _chemical_formula_sum '[Pr4 Dy4 Mg4 Rh4]' _cell_volume [387.9885] _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 0.2500 0.2500 0.2500 1 Dy Dy1 4 0.2500 0.2500 0.7500 1 Mg Mg2 4 0.0000 0.0000 0.0000 1 Rh Rh3 4 0.0000 0.0000 0.5000 1 ]

agm005801076

PrPt2Si

data_[Pr2Si2Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.5314] _cell_length_b [7.8386] _cell_length_c [4.0451] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [PrSiPt2] _chemical_formula_sum '[Pr2 Si2 Pt4]' _cell_volume [175.3902] _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 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.0000 0.5000 0.5000 1 Pt Pt2 4 0.2500 0.2500 0.5000 1 ]

agm001491674

SiSr2YZn

data_[Sr2Y1Zn1Si1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Y 1.2200 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.7333] _cell_length_b [5.7333] _cell_length_c [5.4629] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sr2YZnSi] _chemical_formula_sum '[Sr2 Y1 Zn1 Si1]' _cell_volume [179.5721] _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 Y Y1 1 0.0000 0.0000 0.5000 1 Zn Zn2 1 0.0000 0.0000 0.0000 1 Si Si3 1 0.5000 0.5000 0.5000 1 ]

agm002281467

HoIn

data_[Ho4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.0517] _cell_length_b [6.0517] _cell_length_c [6.0517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [HoIn] _chemical_formula_sum '[Ho4 In4]' _cell_volume [221.6318] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.1617 0.1617 0.1617 1 In In1 4 0.1570 0.3430 0.6570 1 ]

agm002423228

AgBe3Ca

data_[Ca1Be3Ag1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Be 1.5700 1.0500 0.5900 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4322] _cell_length_b [4.4322] _cell_length_c [4.4322] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaBe3Ag] _chemical_formula_sum '[Ca1 Be3 Ag1]' _cell_volume [87.0687] _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 0.5000 0.5000 0.5000 1 Be Be1 3 0.0000 0.0000 0.5000 1 Ag Ag2 1 0.0000 0.0000 0.0000 1 ]