c-bone/lematerial_clean · Datasets at Hugging Face

Database stringlengths 6 13	Reduced Formula stringlengths 1 23	CIF stringlengths 760 15.5k
agm003645577	La4PmZn5	data_[La4Pm1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7448] _cell_length_b [3.7448] _cell_length_c [18.6847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La4PmZn5] _chemical_formula_sum '[La4 Pm1 Zn5]' _cell_volume [262.0293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.1965 1 La La1 2 0.0000 0.0000 0.3990 1 Pm Pm2 1 0.0000 0.0000 0.0000 1 Zn Zn3 2 0.5000 0.5000 0.0935 1 Zn Zn4 2 0.5000 0.5000 0.2982 1 Zn Zn5 1 0.5000 0.5000 0.5000 1 ]
oqmd-9365207	ErGd2Te3	data_[Gd2Er1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3579] _cell_length_b [4.3579] _cell_length_c [10.7090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Gd2ErTe3] _chemical_formula_sum '[Gd2 Er1 Te3]' _cell_volume [176.1336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.3333 0.6667 0.1684 1 Er Er1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.3333 0.6667 0.6610 1 Te Te3 1 0.0000 0.0000 0.0000 1 ]
agm004666815	Ac3Ga2Pd6Sc	data_[Ac3Sc1Ga2Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0152] _cell_length_b [6.0152] _cell_length_c [9.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac3Sc(GaPd3)2] _chemical_formula_sum '[Ac3 Sc1 Ga2 Pd6]' _cell_volume [282.7129] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.3333 0.6667 0.6401 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 Ga Ga3 2 0.3333 0.6667 0.0428 1 Pd Pd4 6 0.1762 0.3524 0.2831 1 ]
agm004115595	Br2MgY	data_[Y2Mg2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4178] _cell_length_b [3.6689] _cell_length_c [7.4046] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8674] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [YMgBr2] _chemical_formula_sum '[Y2 Mg2 Br4]' _cell_volume [272.2361] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.2215 0.0000 0.9041 1 Mg Mg1 2 0.1181 0.5000 0.5251 1 Br Br2 2 0.2332 0.5000 0.2141 1 Br Br3 2 0.4273 0.5000 0.8566 1 ]
oqmd-2012673	O3PrTl	data_[Pr4Tl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.1491] _cell_length_b [8.4330] _cell_length_c [5.7745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrTlO3] _chemical_formula_sum '[Pr4 Tl4 O12]' _cell_volume [299.4375] _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 0.0687 0.7500 0.0223 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1874 0.0728 0.8121 1 O O3 4 0.0689 0.2500 0.3543 1 ]
agm001094861	Nd2SmTl	data_[Nd8Sm4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9452] _cell_length_b [7.9452] _cell_length_c [7.9452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2SmTl] _chemical_formula_sum '[Nd8 Sm4 Tl4]' _cell_volume [501.5451] _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 8 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 ]
agm2000096557	Br3CrTe	data_[Cr2Te2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [19.6738] _cell_length_b [7.9878] _cell_length_c [7.2885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CrTeBr3] _chemical_formula_sum '[Cr2 Te2 Br6]' _cell_volume [1145.3945] _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 [ Cr Cr0 2 0.5000 0.3273 0.4251 1 Te Te1 2 0.5000 0.3730 0.7727 1 Br Br2 4 0.3812 0.3321 0.5444 1 Br Br3 2 0.5000 0.1219 0.1911 1 ]
agm1000004030	I2Sn	data_[Sn2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [18.2525] _cell_length_b [5.9549] _cell_length_c [18.2525] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [SnI2] _chemical_formula_sum '[Sn2 I4]' _cell_volume [1718.0954] _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 [ Sn Sn0 1 0.1387 0.0000 0.4946 1 Sn Sn1 1 0.1585 0.5000 0.5425 1 I I2 2 0.8109 0.2500 0.4756 1 I I3 1 0.0838 0.0000 0.6127 1 I I4 1 0.9972 0.5000 0.3990 1 ]
agm001397958	FeNbOsTc	data_[Nb4Fe4Tc4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2102] _cell_length_b [6.2102] _cell_length_c [6.2102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbFeTcOs] _chemical_formula_sum '[Nb4 Fe4 Tc4 Os4]' _cell_volume [239.5009] _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 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]
agm005652314	Hg2InSn6	data_[In1Sn6Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5198] _cell_length_b [6.0592] _cell_length_c [7.8288] _cell_angle_alpha [72.5797] _cell_angle_beta [76.5467] _cell_angle_gamma [85.1665] _symmetry_Int_Tables_number [2] _chemical_formula_structural [In(Sn3Hg)2] _chemical_formula_sum '[In1 Sn6 Hg2]' _cell_volume [242.9412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.1103 0.5620 0.7746 1 Sn Sn2 2 0.2226 0.1177 0.5482 1 Sn Sn3 2 0.3384 0.6643 0.3270 1 Hg Hg4 2 0.4485 0.2205 0.1089 1 ]
agm002600852	MoPdSi3	data_[Si3Mo1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6804] _cell_length_b [4.6804] _cell_length_c [4.6804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Si3MoPd] _chemical_formula_sum '[Si3 Mo1 Pd1]' _cell_volume [102.5285] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 3 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]
agm004518422	MgPr2Pt3Zn4	data_[Pr2Mg1Zn4Pt3] 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 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0524] _cell_length_b [4.0524] _cell_length_c [12.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2MgZn4Pt3] _chemical_formula_sum '[Pr2 Mg1 Zn4 Pt3]' _cell_volume [197.8612] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.7637 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.3568 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 Zn Zn4 1 0.5000 0.5000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.1410 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]
agm004006243	CrIn2Sb	data_[Cr1In2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2795] _cell_length_b [3.2795] _cell_length_c [8.8725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrIn2Sb] _chemical_formula_sum '[Cr1 In2 Sb1]' _cell_volume [95.4268] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.7461 1 In In1 1 0.0000 0.0000 0.9602 1 In In2 1 0.5000 0.5000 0.2385 1 Sb Sb3 1 0.0000 0.0000 0.5552 1 ]
agm004363820	AsCu2Mo	data_[Cu4Mo2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7407] _cell_length_b [3.7407] _cell_length_c [7.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Cu2MoAs] _chemical_formula_sum '[Cu4 Mo2 As2]' _cell_volume [111.4401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.2500 1 Mo Mo2 2 0.0000 0.0000 0.5000 1 As As3 2 0.0000 0.5000 0.7500 1 ]
agm004625189	IrK2O6Tl3	data_[K4Tl6Ir2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3826] _cell_length_b [11.4559] _cell_length_c [6.1287] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1631] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Tl3IrO6] _chemical_formula_sum '[K4 Tl6 Ir2 O12]' _cell_volume [425.7928] _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 0.3294 0.0000 1 Tl Tl1 4 0.0000 0.1513 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 O O4 8 0.1860 0.8820 0.1959 1 O O5 4 0.1808 0.0000 0.7829 1 ]
agm004727803	As4Dy8P3S	data_[Dy24As12P9S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1026] _cell_length_b [8.1026] _cell_length_c [19.8527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy8As4P3S] _chemical_formula_sum '[Dy24 As12 P9 S3]' _cell_volume [1128.7608] _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 18 0.0033 0.5017 0.2517 1 Dy Dy1 6 0.0000 0.0000 0.2524 1 As As2 9 0.0000 0.5000 0.5000 1 As As3 3 -0.0000 -0.0000 0.5000 1 P P4 9 0.0000 0.5000 0.0000 1 S S5 3 -0.0000 -0.0000 0.0000 1 ]
agm004471562	Br6Cs2PbPd	data_[Cs8Pd4Pb4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2458] _cell_length_b [11.2458] _cell_length_c [11.2458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2PdPbBr6] _chemical_formula_sum '[Cs8 Pd4 Pb4 Br24]' _cell_volume [1422.2167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2628 1 ]
agm002749182	PdRu2V	data_[V4Pd4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1091] _cell_length_b [6.1091] _cell_length_c [6.1091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VPdRu2] _chemical_formula_sum '[V4 Pd4 Ru8]' _cell_volume [227.9955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]
agm004386374	ScSi2Tc	data_[Sc2Si4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0653] _cell_length_b [3.1741] _cell_length_c [5.1991] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0239] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScSi2Tc] _chemical_formula_sum '[Sc2 Si4 Tc2]' _cell_volume [130.1764] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Si Si1 4 0.2357 0.5000 0.6809 1 Tc Tc2 2 0.0000 0.0000 0.5000 1 ]
agm005965668	Ga2Pt2Sc	data_[Sc2Ga4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.9415] _cell_length_b [4.4724] _cell_length_c [8.3032] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sc(GaPt)2] _chemical_formula_sum '[Sc2 Ga4 Pt4]' _cell_volume [177.9586] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.3615 0.7500 0.7203 1 Ga Ga1 2 0.1325 0.2500 0.9558 1 Ga Ga2 2 0.2664 0.7500 0.3659 1 Pt Pt3 2 0.1820 0.2500 0.5084 1 Pt Pt4 2 0.3894 0.7500 0.0892 1 ]
agm005059331	BBiCaO4	data_[Ca4Bi4B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5845] _cell_length_b [8.8817] _cell_length_c [7.0460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaBiBO4] _chemical_formula_sum '[Ca4 Bi4 B4 O16]' _cell_volume [349.4792] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.0000 1 Bi Bi1 4 0.0000 0.1728 0.7500 1 B B2 4 0.0000 0.1487 0.2500 1 O O3 8 0.0000 0.2424 0.0816 1 O O4 8 0.2171 0.0370 0.2500 1 ]
agm003439856	Hg2PbTh3	data_[Th3Hg2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4873] _cell_length_b [3.4873] _cell_length_c [13.9397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Th3Hg2Pb] _chemical_formula_sum '[Th3 Hg2 Pb1]' _cell_volume [169.5235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.3237 1 Th Th1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.5000 0.5000 0.1638 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]
agm003651647	AcNd5Sm4	data_[Ac2Nd10Sm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8981] _cell_length_b [3.6499] _cell_length_c [11.3512] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7505] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcNd5Sm4] _chemical_formula_sum '[Ac2 Nd10 Sm8]' _cell_volume [736.3848] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.0000 1 Nd Nd1 4 0.1352 0.0000 0.2700 1 Nd Nd2 4 0.1944 0.0000 0.5974 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Sm Sm4 4 0.0478 0.0000 0.7546 1 Sm Sm5 4 0.1990 0.5000 0.8824 1 ]
agm002463754	CuInIr3	data_[In1Cu1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5102] _cell_length_b [4.5102] _cell_length_c [4.5102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InCuIr3] _chemical_formula_sum '[In1 Cu1 Ir3]' _cell_volume [91.7451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Ir Ir2 3 0.0000 0.0000 0.5000 1 ]
agm005028945	Cl3GaLiTl	data_[Li4Tl4Ga4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.9758] _cell_length_b [14.5690] _cell_length_c [6.7433] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4691] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiTlGaCl3] _chemical_formula_sum '[Li4 Tl4 Ga4 Cl12]' _cell_volume [650.0240] _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 0.0512 0.2500 1 Tl Tl1 4 0.0000 0.2409 0.7500 1 Ga Ga2 4 0.0000 0.4254 0.2500 1 Cl Cl3 8 0.2274 0.9441 0.4998 1 Cl Cl4 4 0.0000 0.2163 0.2500 1 ]
agm003020711	Au2HfSr2	data_[Sr4Hf2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4149] _cell_length_b [7.4149] _cell_length_c [5.0827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr2HfAu2] _chemical_formula_sum '[Sr4 Hf2 Au4]' _cell_volume [279.4520] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1718 0.6718 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1420 0.3580 0.0000 1 ]
agm003754540	NpSe4W	data_[Np4W4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [9.0575] _cell_length_b [9.0575] _cell_length_c [7.6967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [NpWSe4] _chemical_formula_sum '[Np4 W4 Se16]' _cell_volume [631.4269] _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 [ Np Np0 4 0.0000 0.0000 0.5045 1 W W1 4 0.0000 0.0000 0.9981 1 Se Se2 8 0.0000 0.2937 0.0203 1 Se Se3 8 0.0000 0.3047 0.4784 1 ]
agm004971908	AgBr6I2Tl	data_[Tl1Ag1I2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1418] _cell_length_b [7.8325] _cell_length_c [9.2153] _cell_angle_alpha [102.8455] _cell_angle_beta [107.5707] _cell_angle_gamma [106.6699] _symmetry_Int_Tables_number [2] _chemical_formula_structural [TlAg(IBr3)2] _chemical_formula_sum '[Tl1 Ag1 I2 Br6]' _cell_volume [380.9969] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 I I2 2 0.1891 0.2363 0.8190 1 Br Br3 2 0.0175 0.7385 0.9591 1 Br Br4 2 0.3796 0.7456 0.7099 1 Br Br5 2 0.4100 0.2160 0.6020 1 ]
oqmd-3107871	CeHgYb	data_[Yb4Ce4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1551] _cell_length_b [7.1551] _cell_length_c [7.1551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbCeHg] _chemical_formula_sum '[Yb4 Ce4 Hg4]' _cell_volume [366.3095] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Ce Ce1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 ]
agm003712734	PdTbZn3	data_[Tb2Zn6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4885] _cell_length_b [5.3988] _cell_length_c [6.0223] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1047] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbZn3Pd] _chemical_formula_sum '[Tb2 Zn6 Pd2]' _cell_volume [178.3261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3459 0.7500 0.3235 1 Zn Zn1 4 0.1633 0.5080 0.8312 1 Zn Zn2 2 0.1316 0.2500 0.4563 1 Pd Pd3 2 0.4193 0.2500 0.1295 1 ]
agm002765656	F2OsTi	data_[Ti3Os3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7195] _cell_length_b [2.7195] _cell_length_c [22.2630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TiOsF2] _chemical_formula_sum '[Ti3 Os3 F6]' _cell_volume [142.5905] _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 [ Ti Ti0 3 -0.0000 -0.0000 0.5000 1 Os Os1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.0987 1 ]
agm003338979	Al2Cu4Th3	data_[Th6Al4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9253] _cell_length_b [4.3803] _cell_length_c [8.4249] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5902] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th3(AlCu2)2] _chemical_formula_sum '[Th6 Al4 Cu8]' _cell_volume [369.4944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1367 0.5000 0.6833 1 Th Th1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.1510 0.5000 0.3115 1 Cu Cu3 4 0.0955 0.0000 0.4213 1 Cu Cu4 4 0.2192 0.5000 0.0571 1 ]
oqmd-2305602	BCo2Zr	data_[Zr4Co8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7930] _cell_length_b [5.7930] _cell_length_c [5.7930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrCo2B] _chemical_formula_sum '[Zr4 Co8 B4]' _cell_volume [194.4056] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Co Co1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.5000 1 ]
agm001784698	MoRhSb2Te	data_[Sb2Te1Mo1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1705] _cell_length_b [5.1705] _cell_length_c [5.1579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sb2TeMoRh] _chemical_formula_sum '[Sb2 Te1 Mo1 Rh1]' _cell_volume [137.8915] _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 [ Sb Sb0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]
agm003634530	Ce2InTm	data_[Ce4Tm2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.5336] _cell_length_b [4.2857] _cell_length_c [11.4635] _cell_angle_alpha [90.0000] _cell_angle_beta [99.3780] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ce2TmIn] _chemical_formula_sum '[Ce4 Tm2 In2]' _cell_volume [219.7560] _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 0.0039 0.7500 0.1137 1 Ce Ce1 2 0.3892 0.7500 0.8808 1 Tm Tm2 2 0.3022 0.2500 0.6061 1 In In3 2 0.1786 0.2500 0.3314 1 ]
agm002795949	BRh2Ru	data_[B4Ru4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0759] _cell_length_b [5.0759] _cell_length_c [10.1090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BRuRh2] _chemical_formula_sum '[B4 Ru4 Rh8]' _cell_volume [260.4565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.1828 0.2500 0.6250 1 ]
agm005740072	Dy6In2Nd	data_[Nd2Dy12In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7383] _cell_length_b [3.7686] _cell_length_c [11.9595] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8633] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd(Dy3In)2] _chemical_formula_sum '[Nd2 Dy12 In4]' _cell_volume [546.4408] _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 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0123 0.0000 0.3442 1 Dy Dy2 4 0.1872 0.5000 0.8743 1 Dy Dy3 4 0.1901 0.5000 0.5822 1 In In4 4 0.1446 0.5000 0.2157 1 ]
agm004804906	Ca2LiSrTl4	data_[Sr3Li3Ca6Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4601] _cell_length_b [5.4601] _cell_length_c [27.1958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrLi(CaTl2)2] _chemical_formula_sum '[Sr3 Li3 Ca6 Tl12]' _cell_volume [702.1617] _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 [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Ca Ca2 6 0.0000 0.0000 0.2466 1 Tl Tl3 6 0.0000 0.0000 0.1270 1 Tl Tl4 6 0.0000 0.0000 0.3846 1 ]
agm1000015554	Br3Eu	data_[Eu1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [17.1802] _cell_length_b [17.1802] _cell_length_c [3.9278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [174] _chemical_formula_structural [EuBr3] _chemical_formula_sum '[Eu1 Br3]' _cell_volume [1004.0094] _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 [ Eu Eu0 1 0.3333 0.6667 0.5000 1 Br Br1 3 0.1889 0.6153 0.0000 1 ]
oqmd-3312205	GeHfNiZr	data_[Hf4Zr4Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5964] _cell_length_b [6.5964] _cell_length_c [6.5964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrNiGe] _chemical_formula_sum '[Hf4 Zr4 Ni4 Ge4]' _cell_volume [287.0274] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 ]
agm005837237	Be3LaPd10	data_[La8Be24Pd80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9593] _cell_length_b [11.9593] _cell_length_c [11.9593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaBe3Pd10] _chemical_formula_sum '[La8 Be24 Pd80]' _cell_volume [1710.4951] _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 [ La La0 8 0.2500 0.2500 0.2500 1 Be Be1 24 0.0000 0.0000 0.2706 1 Pd Pd2 48 0.0000 0.1680 0.1680 1 Pd Pd3 32 0.1159 0.1159 0.3841 1 ]
agm003454943	HgN2Zr4	data_[Zr12Hg3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3271] _cell_length_b [3.3271] _cell_length_c [37.6752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr4HgN2] _chemical_formula_sum '[Zr12 Hg3 N6]' _cell_volume [361.1767] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.0000 0.1305 1 Zr Zr1 6 0.0000 0.0000 0.2686 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 N N3 6 0.0000 0.0000 0.4302 1 ]
agm002509418	BLiMo3	data_[Li1B1Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1010] _cell_length_b [4.1010] _cell_length_c [4.1010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiBMo3] _chemical_formula_sum '[Li1 B1 Mo3]' _cell_volume [68.9714] _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 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Mo Mo2 3 0.0000 0.0000 0.5000 1 ]
agm001450844	ClCuNi2Os	data_[Cu1Ni2Os1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5151] _cell_length_b [4.5151] _cell_length_c [4.8225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuNi2OsCl] _chemical_formula_sum '[Cu1 Ni2 Os1 Cl1]' _cell_volume [98.3102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]
agm002669781	Cd2FNa	data_[Na4Cd8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1532] _cell_length_b [7.1532] _cell_length_c [7.1532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaCd2F] _chemical_formula_sum '[Na4 Cd8 F4]' _cell_volume [366.0231] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]
agm001789653	AsCdSe2Tc	data_[Cd1Tc1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0038] _cell_length_b [5.0038] _cell_length_c [4.7543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdTcAsSe2] _chemical_formula_sum '[Cd1 Tc1 As1 Se2]' _cell_volume [119.0389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]
agm004376051	IrLiTl2	data_[Li2Tl4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1050] _cell_length_b [4.6145] _cell_length_c [12.1078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiTl2Ir] _chemical_formula_sum '[Li2 Tl4 Ir2]' _cell_volume [173.4829] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.8176 1 Tl Tl1 2 0.0000 0.0000 0.9833 1 Tl Tl2 2 0.0000 0.5000 0.2027 1 Ir Ir3 2 0.0000 0.0000 0.4964 1 ]
agm001219106	LuPd2Tm	data_[Tm1Lu1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9014] _cell_length_b [4.9014] _cell_length_c [3.4149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmLuPd2] _chemical_formula_sum '[Tm1 Lu1 Pd2]' _cell_volume [82.0384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Lu Lu1 1 0.5000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 ]
oqmd-2310164	BeNbSc2	data_[Sc8Be4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5805] _cell_length_b [6.5805] _cell_length_c [6.5805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc2BeNb] _chemical_formula_sum '[Sc8 Be4 Nb4]' _cell_volume [284.9550] _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 [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.5000 1 Nb Nb3 4 0.2500 0.2500 0.7500 1 ]
agm005690161	ErRh2Th	data_[Er2Th2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2557] _cell_length_b [3.8309] _cell_length_c [10.7433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ErThRh2] _chemical_formula_sum '[Er2 Th2 Rh4]' _cell_volume [175.1482] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.5000 0.0000 0.5545 1 Th Th1 2 0.0000 0.0000 0.2765 1 Rh Rh2 2 0.0000 0.0000 0.0118 1 Rh Rh3 2 0.5000 0.0000 0.8264 1 ]
agm006043662	Au3Cd6Tl	data_[Tl2Cd12Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6800] _cell_length_b [4.6665] _cell_length_c [11.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [97.2669] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tl(Cd2Au)3] _chemical_formula_sum '[Tl2 Cd12 Au6]' _cell_volume [453.5005] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0529 0.7500 0.2645 1 Cd Cd1 2 0.0951 0.7500 0.5899 1 Cd Cd2 2 0.1356 0.2500 0.0208 1 Cd Cd3 2 0.3201 0.2500 0.2787 1 Cd Cd4 2 0.3239 0.2500 0.7628 1 Cd Cd5 2 0.4087 0.7500 0.4469 1 Cd Cd6 2 0.4738 0.7500 0.9124 1 Au Au7 2 0.1464 0.7500 0.8627 1 Au Au8 2 0.2448 0.2500 0.5128 1 Au Au9 2 0.3462 0.7500 0.1343 1 ]
agm002654151	AgAs2C	data_[Ag4As8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3740] _cell_length_b [6.3740] _cell_length_c [6.3740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgAs2C] _chemical_formula_sum '[Ag4 As8 C4]' _cell_volume [258.9676] _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 [ Ag Ag0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 ]
agm003765641	BH6Li	data_[Li2B2H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9453] _cell_length_b [5.1956] _cell_length_c [4.0919] _cell_angle_alpha [90.0000] _cell_angle_beta [127.9653] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiBH6] _chemical_formula_sum '[Li2 B2 H12]' _cell_volume [99.6486] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 B B1 2 0.0000 0.5000 0.5000 1 H H2 8 0.1715 0.3029 0.8525 1 H H3 4 0.1723 0.5000 0.4291 1 ]
agm003343713	Pt5Si2U3	data_[U12Si8Pt20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.6015] _cell_length_b [11.8313] _cell_length_c [5.6171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [U3Si2Pt5] _chemical_formula_sum '[U12 Si8 Pt20]' _cell_volume [771.0048] _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 [ U U0 8 0.2268 0.3898 0.5000 1 U U1 4 0.0000 0.0000 0.2500 1 Si Si2 8 0.1409 0.1502 0.5000 1 Pt Pt3 8 0.0000 0.2520 0.2500 1 Pt Pt4 8 0.1614 0.3705 0.0000 1 Pt Pt5 4 0.0000 0.5000 0.2500 1 ]
agm002662672	Co2PbRh	data_[Co8Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1857] _cell_length_b [6.1857] _cell_length_c [6.1857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Co2RhPb] _chemical_formula_sum '[Co8 Rh4 Pb4]' _cell_volume [236.6825] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]
oqmd-3629955	CdHgIr	data_[Cd4Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3930] _cell_length_b [6.3930] _cell_length_c [6.3930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdHgIr] _chemical_formula_sum '[Cd4 Hg4 Ir4]' _cell_volume [261.2838] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]
agm004808120	LaMgPd4Tm2	data_[La3Tm6Mg3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7975] _cell_length_b [4.7975] _cell_length_c [25.3915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTm2MgPd4] _chemical_formula_sum '[La3 Tm6 Mg3 Pd12]' _cell_volume [506.1104] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Tm Tm1 6 0.0000 0.0000 0.2403 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 6 0.0000 0.0000 0.1277 1 Pd Pd4 6 0.0000 0.0000 0.3917 1 ]
agm005482999	BaMn2	data_[Ba2Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4716] _cell_length_b [5.4716] _cell_length_c [6.3993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaMn2] _chemical_formula_sum '[Ba2 Mn4]' _cell_volume [165.9150] _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 0.3333 0.6667 0.2500 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Mn Mn2 2 0.3333 0.6667 0.7500 1 ]
agm006029061	Cs3KSe6	data_[Cs18K6Se36] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [14.2332] _cell_length_b [14.2332] _cell_length_c [13.1871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Cs3KSe6] _chemical_formula_sum '[Cs18 K6 Se36]' _cell_volume [2313.5851] _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 [ Cs Cs0 18 0.0000 0.4401 0.2500 1 K K1 6 0.0000 0.0000 0.0000 1 Se Se2 36 0.0807 0.2459 0.3225 1 ]
agm005815812	Ac6GaTl2	data_[Ac6Tl2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.9574] _cell_length_b [8.9574] _cell_length_c [4.8447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ac6Tl2Ga] _chemical_formula_sum '[Ac6 Tl2 Ga1]' _cell_volume [336.6368] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.4053 0.5000 1 Ac Ac1 3 0.0000 0.7465 0.0000 1 Tl Tl2 2 0.3333 0.6667 0.0000 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 ]
oqmd-3789612	GaHoZn	data_[Ho4Zn4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6498] _cell_length_b [6.6498] _cell_length_c [6.6498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoZnGa] _chemical_formula_sum '[Ho4 Zn4 Ga4]' _cell_volume [294.0552] _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 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 ]
agm005452831	LiP4Si	data_[Li4Si4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1990] _cell_length_b [7.1990] _cell_length_c [7.1990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiSiP4] _chemical_formula_sum '[Li4 Si4 P16]' _cell_volume [373.0953] _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 [ Li Li0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.7500 1 P P2 16 0.1232 0.1232 0.3768 1 ]
agm001358769	ErNiPrRh	data_[Pr4Er4Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9403] _cell_length_b [6.9403] _cell_length_c [6.9403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrErNiRh] _chemical_formula_sum '[Pr4 Er4 Ni4 Rh4]' _cell_volume [334.2962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]
agm003077127	AgHPd3	data_[Ag6H6Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.8921] _cell_length_b [4.8921] _cell_length_c [20.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AgHPd3] _chemical_formula_sum '[Ag6 H6 Pd18]' _cell_volume [432.0490] _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 [ Ag Ag0 6 0.0000 0.0000 0.3329 1 Pd Pd1 18 0.0017 0.3401 0.7762 1 H H2 6 0.0000 0.0000 0.1854 1 ]
agm005458340	AuLa4Li	data_[Li4La16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.1611] _cell_length_b [9.1611] _cell_length_c [9.1611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLa4Au] _chemical_formula_sum '[Li4 La16 Au4]' _cell_volume [768.8550] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 La La1 16 0.1271 0.3729 0.8729 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
agm004628269	LiNa2Se6Y3	data_[Na4Li2Y6Se12] 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 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1510] _cell_length_b [12.3856] _cell_length_c [7.2485] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1935] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Li(YSe2)3] _chemical_formula_sum '[Na4 Li2 Y6 Se12]' _cell_volume [606.3090] _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 4 0.0000 0.3339 0.0000 1 Li Li1 2 0.0000 0.0000 0.0000 1 Y Y2 4 0.0000 0.1673 0.5000 1 Y Y3 2 0.0000 0.5000 0.5000 1 Se Se4 8 0.2482 0.3359 0.7370 1 Se Se5 4 0.2403 0.0000 0.7370 1 ]
agm004619881	As6Ce2PuTh3	data_[Ce4Pu2Th6As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4467] _cell_length_b [4.2338] _cell_length_c [8.4513] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2261] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Pu(ThAs2)3] _chemical_formula_sum '[Ce4 Pu2 Th6 As12]' _cell_volume [642.5299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1661 0.0000 0.3325 1 Pu Pu1 2 0.0000 0.5000 0.0000 1 Th Th2 4 0.1664 0.0000 0.8345 1 Th Th3 2 0.0000 0.5000 0.5000 1 As As4 4 0.0004 0.0000 0.2464 1 As As5 4 0.1657 0.5000 0.0849 1 As As6 4 0.1673 0.5000 0.5825 1 ]
agm003547635	Ge3PmRu3	data_[Pm6Ge18Ru18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.7431] _cell_length_b [6.7431] _cell_length_c [20.8901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm(GeRu)3] _chemical_formula_sum '[Pm6 Ge18 Ru18]' _cell_volume [822.5947] _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 [ Pm Pm0 6 0.0000 0.0000 0.3308 1 Ge Ge1 18 0.0461 0.6154 0.7602 1 Ru Ru2 18 0.0248 0.7650 0.2121 1 ]
agm004815676	PrSc2Se4Y	data_[Pr1Y1Sc2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9473] _cell_length_b [3.9732] _cell_length_c [7.0776] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7924] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrY(ScSe2)2] _chemical_formula_sum '[Pr1 Y1 Sc2 Se4]' _cell_volume [184.9469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.0000 0.5000 0.5000 1 Sc Sc3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2341 0.0000 0.7232 1 Se Se5 2 0.2504 0.5000 0.2716 1 ]
oqmd-9112431	Ba2N4ReTi	data_[Ba2Ti1Re1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9912] _cell_length_b [3.9912] _cell_length_c [8.1656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ba2TiReN4] _chemical_formula_sum '[Ba2 Ti1 Re1 N4]' _cell_volume [130.0755] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.8032 1 Ba Ba1 1 0.5000 0.5000 0.1154 1 Ti Ti2 1 0.5000 0.5000 0.5446 1 Re Re3 1 0.0000 0.0000 0.6753 1 N N4 2 0.0000 0.5000 0.4758 1 N N5 1 0.0000 0.0000 0.1434 1 N N6 1 0.5000 0.5000 0.7665 1 ]
agm004184511	OsW2Zn	data_[Zn2Os2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1340] _cell_length_b [4.3176] _cell_length_c [8.9610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZnOsW2] _chemical_formula_sum '[Zn2 Os2 W4]' _cell_volume [121.2555] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.5000 1 Os Os1 2 0.0000 0.5000 0.0000 1 W W2 4 0.0000 0.0000 0.2557 1 ]
oqmd-3396917	ErGaRb	data_[Rb4Er4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4017] _cell_length_b [7.4017] _cell_length_c [7.4017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbErGa] _chemical_formula_sum '[Rb4 Er4 Ga4]' _cell_volume [405.4981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 ]
agm001084681	Mg2PtSr4	data_[Sr8Mg4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8028] _cell_length_b [5.8028] _cell_length_c [17.8860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr4Mg2Pt] _chemical_formula_sum '[Sr8 Mg4 Pt2]' _cell_volume [602.2755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1710 1 Sr Sr1 4 0.0000 0.5000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.3722 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]
oqmd-6475239	IrNdPdSi2	data_[Nd2Si4Ir2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1479] _cell_length_b [4.1479] _cell_length_c [10.1525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NdSi2IrPd] _chemical_formula_sum '[Nd2 Si4 Ir2 Pd2]' _cell_volume [174.6777] _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 2 0.0000 0.5000 0.7500 1 Si Si1 4 0.0000 0.5000 0.1295 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]
agm004124184	Ca2FeIn	data_[Ca4In2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6190] _cell_length_b [4.1564] _cell_length_c [11.6045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca2InFe] _chemical_formula_sum '[Ca4 In2 Fe2]' _cell_volume [222.7884] _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 0.0221 1 Ca Ca1 2 0.5000 0.0000 0.7256 1 In In2 2 0.5000 0.0000 0.4342 1 Fe Fe3 2 0.0000 0.0000 0.3175 1 ]
agm003354238	Er3Sc2Y8	data_[Y16Er6Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.6439] _cell_length_b [19.5051] _cell_length_c [5.5833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y8Er3Sc2] _chemical_formula_sum '[Y16 Er6 Sc4]' _cell_volume [832.4389] _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 8 0.2100 0.3889 0.5000 1 Y Y1 4 0.0000 0.1342 0.0000 1 Y Y2 4 0.0000 0.3229 0.0000 1 Er Er3 4 0.2146 0.5000 0.0000 1 Er Er4 2 0.0000 0.0000 0.5000 1 Sc Sc5 4 0.0000 0.2409 0.5000 1 ]
agm005035151	ErLiS3Sr	data_[Sr2Li2Er2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2956] _cell_length_b [3.9796] _cell_length_c [8.6211] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7189] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrLiErS3] _chemical_formula_sum '[Sr2 Li2 Er2 S6]' _cell_volume [276.4857] _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 0.1898 0.7500 0.2362 1 Li Li1 2 0.0859 0.7500 0.5880 1 Er Er2 2 0.3308 0.2500 0.8351 1 S S3 2 0.1141 0.7500 0.8675 1 S S4 2 0.2109 0.2500 0.5150 1 S S5 2 0.4412 0.2500 0.1634 1 ]
agm001841600	PUV	data_[U2V2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6195] _cell_length_b [3.6195] _cell_length_c [8.2838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [UVP] _chemical_formula_sum '[U2 V2 P2]' _cell_volume [108.5252] _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 [ U U0 2 0.0000 0.0000 0.9222 1 V V1 2 0.0000 0.0000 0.3254 1 P P2 2 0.0000 0.0000 0.6024 1 ]
agm002356886	AgBaSi	data_[Ba3Si3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5036] _cell_length_b [7.5036] _cell_length_c [4.8819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [BaSiAg] _chemical_formula_sum '[Ba3 Si3 Ag3]' _cell_volume [238.0499] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.4286 0.5000 1 Si Si1 2 0.3333 0.6667 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 Ag Ag3 3 0.0000 0.7677 0.0000 1 ]
agm003762557	O6PW	data_[P2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.5652] _cell_length_b [9.6925] _cell_length_c [4.5568] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9082] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PWO6] _chemical_formula_sum '[P2 W2 O12]' _cell_volume [195.7164] _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 [ P P0 2 0.0000 0.5000 0.5000 1 W W1 2 0.0000 0.0000 0.0000 1 O O2 8 0.2196 0.3772 0.7228 1 O O3 4 0.2349 0.5000 0.2684 1 ]
agm004826627	CuHfTe4Tl2	data_[Hf1Tl2Cu1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5230] _cell_length_b [4.0577] _cell_length_c [8.5424] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HfTl2CuTe4] _chemical_formula_sum '[Hf1 Tl2 Cu1 Te4]' _cell_volume [246.0425] _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 0.5000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.5000 0.5000 1 Tl Tl2 1 0.5000 0.0000 0.5000 1 Cu Cu3 1 0.0000 0.0000 0.0000 1 Te Te4 2 0.2136 0.5000 0.1722 1 Te Te5 2 0.2814 0.0000 0.7847 1 ]
agm004921105	BaN8NaU4	data_[Ba3Na3U12N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.0133] _cell_length_b [7.0133] _cell_length_c [16.7264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaNaU4N8] _chemical_formula_sum '[Ba3 Na3 U12 N24]' _cell_volume [712.4939] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.3834 1 Na Na1 3 0.0000 0.0000 0.9989 1 U U2 9 0.1697 0.3395 0.8334 1 U U3 3 0.0000 0.0000 0.6141 1 N N4 9 0.0609 0.5305 0.7734 1 N N5 9 0.1730 0.3460 0.5655 1 N N6 3 0.0000 0.0000 0.2275 1 N N7 3 0.0000 0.0000 0.7593 1 ]
agm001296019	DyPaPtRu	data_[Dy4Pa4Ru4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9254] _cell_length_b [6.9254] _cell_length_c [6.9254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyPaRuPt] _chemical_formula_sum '[Dy4 Pa4 Ru4 Pt4]' _cell_volume [332.1450] _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 [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]
agm004986490	Ca2O6SbTa	data_[Ca2Ta1Sb1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.6956] _cell_length_b [5.6956] _cell_length_c [5.0259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ca2TaSbO6] _chemical_formula_sum '[Ca2 Ta1 Sb1 O6]' _cell_volume [163.0385] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.9737 1 Ta Ta1 1 0.0000 0.0000 0.6037 1 Sb Sb2 1 0.5000 0.5000 0.5714 1 O O3 4 0.2322 0.2322 0.7283 1 O O4 1 0.0000 0.0000 0.2357 1 O O5 1 0.5000 0.5000 0.1756 1 ]
oqmd-8713761	NiO6ReV2	data_[V8Re4Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6649] _cell_length_b [7.6649] _cell_length_c [7.6649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V2ReNiO6] _chemical_formula_sum '[V8 Re4 Ni4 O24]' _cell_volume [450.3157] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2468 1 ]
agm002832192	AuGaRh2	data_[Ga4Rh8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.7894] _cell_length_b [3.7894] _cell_length_c [18.6677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaRh2Au] _chemical_formula_sum '[Ga4 Rh8 Au4]' _cell_volume [268.0641] _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 [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Rh Rh1 8 0.2377 0.2500 0.6250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]
agm004971790	Bi2NbO6Pb	data_[Nb4Bi8Pb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.4328] _cell_length_b [10.5516] _cell_length_c [5.5661] _cell_angle_alpha [90.0000] _cell_angle_beta [92.9332] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NbBi2PbO6] _chemical_formula_sum '[Nb4 Bi8 Pb4 O24]' _cell_volume [670.5819] _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 4 0.0000 0.0975 0.2500 1 Bi Bi1 8 0.2447 0.3770 0.2532 1 Pb Pb2 4 0.0000 0.3765 0.7500 1 O O3 8 0.1003 0.0445 0.9776 1 O O4 8 0.1104 0.2182 0.3780 1 O O5 8 0.1311 0.4966 0.0154 1 ]
agm002438988	Ca3RuTc	data_[Ca3Tc1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3049] _cell_length_b [5.3049] _cell_length_c [5.3049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3TcRu] _chemical_formula_sum '[Ca3 Tc1 Ru1]' _cell_volume [149.2925] _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 3 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]
agm005139036	Ca2Cu2LiZn5	data_[Li2Ca4Zn10Cu4] 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 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8438] _cell_length_b [9.8438] _cell_length_c [3.7850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [LiCa2Zn5Cu2] _chemical_formula_sum '[Li2 Ca4 Zn10 Cu4]' _cell_volume [366.7725] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.1797 0.3203 0.0000 1 Zn Zn2 8 0.0569 0.7962 0.5000 1 Zn Zn3 2 0.0000 0.5000 0.5000 1 Cu Cu4 4 0.1173 0.6173 0.0000 1 ]
agm003705418	CdHg3Sn	data_[Cd4Sn4Hg12] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1783] _cell_length_b [3.6502] _cell_length_c [15.4334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CdSnHg3] _chemical_formula_sum '[Cd4 Sn4 Hg12]' _cell_volume [517.0578] _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 0.1668 0.2500 0.0587 1 Sn Sn1 4 0.0560 0.2500 0.6663 1 Hg Hg2 4 0.0723 0.2500 0.8695 1 Hg Hg3 4 0.1357 0.2500 0.4575 1 Hg Hg4 4 0.1983 0.2500 0.2524 1 ]
agm001676126	As2CInSe	data_[In1As2C1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3711] _cell_length_b [5.3711] _cell_length_c [5.4325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InAs2CSe] _chemical_formula_sum '[In1 As2 C1 Se1]' _cell_volume [156.7228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 As As1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.5000 1 ]
agm001995575	CdLi2Ti	data_[Li6Ti3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8485] _cell_length_b [2.8485] _cell_length_c [31.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2TiCd] _chemical_formula_sum '[Li6 Ti3 Cd3]' _cell_volume [222.4953] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.0858 1 Ti Ti1 3 0.0000 0.0000 0.0000 1 Cd Cd2 3 -0.0000 -0.0000 0.5000 1 ]
agm004601003	ScSm3Te6Y2	data_[Sm6Y4Sc2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1050] _cell_length_b [4.3483] _cell_length_c [8.7992] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7733] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3Y2ScTe6] _chemical_formula_sum '[Sm6 Y4 Sc2 Te12]' _cell_volume [709.9696] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1718 0.0000 0.8374 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Y Y2 4 0.1672 0.0000 0.3337 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0006 0.0000 0.7646 1 Te Te5 4 0.1588 0.5000 0.0844 1 Te Te6 4 0.1677 0.5000 0.5801 1 ]
oqmd-8925163	Ba2N4ReTl	data_[Ba4Tl2Re2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3030] _cell_length_b [6.0922] _cell_length_c [8.4549] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba2TlReN4] _chemical_formula_sum '[Ba4 Tl2 Re2 N8]' _cell_volume [321.7624] _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 0.2312 0.2500 0.5148 1 Ba Ba1 2 0.2464 0.2500 0.0167 1 Tl Tl2 2 0.2600 0.7500 0.2818 1 Re Re3 2 0.2235 0.7500 0.7851 1 N N4 4 0.0550 0.5057 0.7346 1 N N5 2 0.3212 0.7500 0.0003 1 N N6 2 0.4573 0.7500 0.6805 1 ]
agm005669352	Pa2Tc4Th3	data_[Th6Pa4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1547] _cell_length_b [4.3325] _cell_length_c [8.9708] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9917] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th3(PaTc2)2] _chemical_formula_sum '[Th6 Pa4 Tc8]' _cell_volume [426.9566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1224 0.5000 0.3852 1 Th Th1 2 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.1781 0.5000 0.7814 1 Tc Tc3 4 0.0867 0.0000 0.6453 1 Tc Tc4 4 0.2087 0.5000 0.0943 1 ]
agm001191130	Ac3Eu	data_[Ac3Eu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6046] _cell_length_b [5.6046] _cell_length_c [5.6046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ac3Eu] _chemical_formula_sum '[Ac3 Eu1]' _cell_volume [176.0489] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.5000 0.5000 1 Eu Eu1 1 0.0000 0.0000 0.0000 1 ]
agm001350565	AgIrScTm	data_[Tm4Sc4Ag4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7956] _cell_length_b [6.7956] _cell_length_c [6.7956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmScAgIr] _chemical_formula_sum '[Tm4 Sc4 Ag4 Ir4]' _cell_volume [313.8254] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]
agm002652124	AuC2Hf	data_[Hf4Au4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7955] _cell_length_b [5.7955] _cell_length_c [5.7955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfAuC2] _chemical_formula_sum '[Hf4 Au4 C8]' _cell_volume [194.6543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.5000 1 C C2 8 0.2500 0.2500 0.2500 1 ]
agm002750164	HgTeY2	data_[Y8Hg4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5367] _cell_length_b [7.5367] _cell_length_c [7.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2HgTe] _chemical_formula_sum '[Y8 Hg4 Te4]' _cell_volume [428.1043] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]
agm003499228	Ge2Se6Tc	data_[Tc4Ge8Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.4254] _cell_length_b [11.1572] _cell_length_c [6.5155] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3545] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tc(GeSe3)2] _chemical_formula_sum '[Tc4 Ge8 Se24]' _cell_volume [888.5472] _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 0.1163 0.2500 1 Ge Ge1 8 0.2002 0.4151 0.3457 1 Se Se2 8 0.0981 0.0830 0.6219 1 Se Se3 8 0.1237 0.4076 0.6607 1 Se Se4 8 0.1309 0.2395 0.1289 1 ]

agm003645577

La4PmZn5

data_[La4Pm1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pm 1.1300 1.8500 1.1100 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7448] _cell_length_b [3.7448] _cell_length_c [18.6847] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [La4PmZn5] _chemical_formula_sum '[La4 Pm1 Zn5]' _cell_volume [262.0293] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.1965 1 La La1 2 0.0000 0.0000 0.3990 1 Pm Pm2 1 0.0000 0.0000 0.0000 1 Zn Zn3 2 0.5000 0.5000 0.0935 1 Zn Zn4 2 0.5000 0.5000 0.2982 1 Zn Zn5 1 0.5000 0.5000 0.5000 1 ]

oqmd-9365207

ErGd2Te3

data_[Gd2Er1Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Er 1.2400 1.7500 1.0300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.3579] _cell_length_b [4.3579] _cell_length_c [10.7090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Gd2ErTe3] _chemical_formula_sum '[Gd2 Er1 Te3]' _cell_volume [176.1336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Gd Gd0 2 0.3333 0.6667 0.1684 1 Er Er1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.3333 0.6667 0.6610 1 Te Te3 1 0.0000 0.0000 0.0000 1 ]

agm004666815

Ac3Ga2Pd6Sc

data_[Ac3Sc1Ga2Pd6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.0152] _cell_length_b [6.0152] _cell_length_c [9.0224] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac3Sc(GaPd3)2] _chemical_formula_sum '[Ac3 Sc1 Ga2 Pd6]' _cell_volume [282.7129] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.3333 0.6667 0.6401 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.0000 0.0000 0.5000 1 Ga Ga3 2 0.3333 0.6667 0.0428 1 Pd Pd4 6 0.1762 0.3524 0.2831 1 ]

agm004115595

Br2MgY

data_[Y2Mg2Br4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.4178] _cell_length_b [3.6689] _cell_length_c [7.4046] _cell_angle_alpha [90.0000] _cell_angle_beta [105.8674] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [YMgBr2] _chemical_formula_sum '[Y2 Mg2 Br4]' _cell_volume [272.2361] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 2 0.2215 0.0000 0.9041 1 Mg Mg1 2 0.1181 0.5000 0.5251 1 Br Br2 2 0.2332 0.5000 0.2141 1 Br Br3 2 0.4273 0.5000 0.8566 1 ]

oqmd-2012673

O3PrTl

data_[Pr4Tl4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.1491] _cell_length_b [8.4330] _cell_length_c [5.7745] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrTlO3] _chemical_formula_sum '[Pr4 Tl4 O12]' _cell_volume [299.4375] _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 0.0687 0.7500 0.0223 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1874 0.0728 0.8121 1 O O3 4 0.0689 0.2500 0.3543 1 ]

agm001094861

Nd2SmTl

data_[Nd8Sm4Tl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.9452] _cell_length_b [7.9452] _cell_length_c [7.9452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Nd2SmTl] _chemical_formula_sum '[Nd8 Sm4 Tl4]' _cell_volume [501.5451] _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 8 0.2500 0.2500 0.2500 1 Sm Sm1 4 0.0000 0.0000 0.0000 1 Tl Tl2 4 0.0000 0.0000 0.5000 1 ]

agm2000096557

Br3CrTe

data_[Cr2Te2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Te 2.1000 1.4000 1.2933 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [19.6738] _cell_length_b [7.9878] _cell_length_c [7.2885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [CrTeBr3] _chemical_formula_sum '[Cr2 Te2 Br6]' _cell_volume [1145.3945] _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 [ Cr Cr0 2 0.5000 0.3273 0.4251 1 Te Te1 2 0.5000 0.3730 0.7727 1 Br Br2 4 0.3812 0.3321 0.5444 1 Br Br3 2 0.5000 0.1219 0.1911 1 ]

agm1000004030

I2Sn

data_[Sn2I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [18.2525] _cell_length_b [5.9549] _cell_length_c [18.2525] _cell_angle_alpha [90.0000] _cell_angle_beta [120.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [SnI2] _chemical_formula_sum '[Sn2 I4]' _cell_volume [1718.0954] _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 [ Sn Sn0 1 0.1387 0.0000 0.4946 1 Sn Sn1 1 0.1585 0.5000 0.5425 1 I I2 2 0.8109 0.2500 0.4756 1 I I3 1 0.0838 0.0000 0.6127 1 I I4 1 0.9972 0.5000 0.3990 1 ]

agm001397958

FeNbOsTc

data_[Nb4Fe4Tc4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Tc 1.9000 1.3500 0.7417 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2102] _cell_length_b [6.2102] _cell_length_c [6.2102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [NbFeTcOs] _chemical_formula_sum '[Nb4 Fe4 Tc4 Os4]' _cell_volume [239.5009] _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 4 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.0000 0.5000 1 Tc Tc2 4 0.2500 0.2500 0.2500 1 Os Os3 4 0.2500 0.2500 0.7500 1 ]

agm005652314

Hg2InSn6

data_[In1Sn6Hg2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5198] _cell_length_b [6.0592] _cell_length_c [7.8288] _cell_angle_alpha [72.5797] _cell_angle_beta [76.5467] _cell_angle_gamma [85.1665] _symmetry_Int_Tables_number [2] _chemical_formula_structural [In(Sn3Hg)2] _chemical_formula_sum '[In1 Sn6 Hg2]' _cell_volume [242.9412] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 Sn Sn1 2 0.1103 0.5620 0.7746 1 Sn Sn2 2 0.2226 0.1177 0.5482 1 Sn Sn3 2 0.3384 0.6643 0.3270 1 Hg Hg4 2 0.4485 0.2205 0.1089 1 ]

agm002600852

MoPdSi3

data_[Si3Mo1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6804] _cell_length_b [4.6804] _cell_length_c [4.6804] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Si3MoPd] _chemical_formula_sum '[Si3 Mo1 Pd1]' _cell_volume [102.5285] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 3 0.0000 0.0000 0.5000 1 Mo Mo1 1 0.0000 0.0000 0.0000 1 Pd Pd2 1 0.5000 0.5000 0.5000 1 ]

agm004518422

MgPr2Pt3Zn4

data_[Pr2Mg1Zn4Pt3] 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 Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.0524] _cell_length_b [4.0524] _cell_length_c [12.0485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Pr2MgZn4Pt3] _chemical_formula_sum '[Pr2 Mg1 Zn4 Pt3]' _cell_volume [197.8612] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 2 0.0000 0.5000 0.7637 1 Mg Mg1 1 0.5000 0.5000 0.5000 1 Zn Zn2 2 0.0000 0.5000 0.3568 1 Zn Zn3 1 0.0000 0.0000 0.0000 1 Zn Zn4 1 0.5000 0.5000 0.0000 1 Pt Pt5 2 0.0000 0.5000 0.1410 1 Pt Pt6 1 0.0000 0.0000 0.5000 1 ]

agm004006243

CrIn2Sb

data_[Cr1In2Sb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.2795] _cell_length_b [3.2795] _cell_length_c [8.8725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrIn2Sb] _chemical_formula_sum '[Cr1 In2 Sb1]' _cell_volume [95.4268] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.7461 1 In In1 1 0.0000 0.0000 0.9602 1 In In2 1 0.5000 0.5000 0.2385 1 Sb Sb3 1 0.0000 0.0000 0.5552 1 ]

agm004363820

AsCu2Mo

data_[Cu4Mo2As2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.7407] _cell_length_b [3.7407] _cell_length_c [7.9640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Cu2MoAs] _chemical_formula_sum '[Cu4 Mo2 As2]' _cell_volume [111.4401] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.2500 1 Mo Mo2 2 0.0000 0.0000 0.5000 1 As As3 2 0.0000 0.5000 0.7500 1 ]

agm004625189

IrK2O6Tl3

data_[K4Tl6Ir2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.3826] _cell_length_b [11.4559] _cell_length_c [6.1287] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1631] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K2Tl3IrO6] _chemical_formula_sum '[K4 Tl6 Ir2 O12]' _cell_volume [425.7928] _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 0.3294 0.0000 1 Tl Tl1 4 0.0000 0.1513 0.5000 1 Tl Tl2 2 0.0000 0.5000 0.5000 1 Ir Ir3 2 0.0000 0.0000 0.0000 1 O O4 8 0.1860 0.8820 0.1959 1 O O5 4 0.1808 0.0000 0.7829 1 ]

agm004727803

As4Dy8P3S

data_[Dy24As12P9S3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.1026] _cell_length_b [8.1026] _cell_length_c [19.8527] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Dy8As4P3S] _chemical_formula_sum '[Dy24 As12 P9 S3]' _cell_volume [1128.7608] _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 18 0.0033 0.5017 0.2517 1 Dy Dy1 6 0.0000 0.0000 0.2524 1 As As2 9 0.0000 0.5000 0.5000 1 As As3 3 -0.0000 -0.0000 0.5000 1 P P4 9 0.0000 0.5000 0.0000 1 S S5 3 -0.0000 -0.0000 0.0000 1 ]

agm004471562

Br6Cs2PbPd

data_[Cs8Pd4Pb4Br24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.2458] _cell_length_b [11.2458] _cell_length_c [11.2458] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2PdPbBr6] _chemical_formula_sum '[Cs8 Pd4 Pb4 Br24]' _cell_volume [1422.2167] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 Pb Pb2 4 0.0000 0.0000 0.0000 1 Br Br3 24 0.0000 0.0000 0.2628 1 ]

agm002749182

PdRu2V

data_[V4Pd4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1091] _cell_length_b [6.1091] _cell_length_c [6.1091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VPdRu2] _chemical_formula_sum '[V4 Pd4 Ru8]' _cell_volume [227.9955] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 4 0.0000 0.0000 0.0000 1 Ru Ru1 8 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.5000 1 ]

agm004386374

ScSi2Tc

data_[Sc2Si4Tc2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.0653] _cell_length_b [3.1741] _cell_length_c [5.1991] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0239] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ScSi2Tc] _chemical_formula_sum '[Sc2 Si4 Tc2]' _cell_volume [130.1764] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.5000 0.0000 1 Si Si1 4 0.2357 0.5000 0.6809 1 Tc Tc2 2 0.0000 0.0000 0.5000 1 ]

agm005965668

Ga2Pt2Sc

data_[Sc2Ga4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.9415] _cell_length_b [4.4724] _cell_length_c [8.3032] _cell_angle_alpha [90.0000] _cell_angle_beta [104.1230] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sc(GaPt)2] _chemical_formula_sum '[Sc2 Ga4 Pt4]' _cell_volume [177.9586] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.3615 0.7500 0.7203 1 Ga Ga1 2 0.1325 0.2500 0.9558 1 Ga Ga2 2 0.2664 0.7500 0.3659 1 Pt Pt3 2 0.1820 0.2500 0.5084 1 Pt Pt4 2 0.3894 0.7500 0.0892 1 ]

agm005059331

BBiCaO4

data_[Ca4Bi4B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.5845] _cell_length_b [8.8817] _cell_length_c [7.0460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaBiBO4] _chemical_formula_sum '[Ca4 Bi4 B4 O16]' _cell_volume [349.4792] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.5000 0.0000 1 Bi Bi1 4 0.0000 0.1728 0.7500 1 B B2 4 0.0000 0.1487 0.2500 1 O O3 8 0.0000 0.2424 0.0816 1 O O4 8 0.2171 0.0370 0.2500 1 ]

agm003439856

Hg2PbTh3

data_[Th3Hg2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.4873] _cell_length_b [3.4873] _cell_length_c [13.9397] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Th3Hg2Pb] _chemical_formula_sum '[Th3 Hg2 Pb1]' _cell_volume [169.5235] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.3237 1 Th Th1 1 0.0000 0.0000 0.0000 1 Hg Hg2 2 0.5000 0.5000 0.1638 1 Pb Pb3 1 0.5000 0.5000 0.5000 1 ]

agm003651647

AcNd5Sm4

data_[Ac2Nd10Sm8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Nd 1.1400 1.8500 1.2765 Sm 1.1700 1.8500 1.2290 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.8981] _cell_length_b [3.6499] _cell_length_c [11.3512] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7505] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [AcNd5Sm4] _chemical_formula_sum '[Ac2 Nd10 Sm8]' _cell_volume [736.3848] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 2 0.0000 0.5000 0.0000 1 Nd Nd1 4 0.1352 0.0000 0.2700 1 Nd Nd2 4 0.1944 0.0000 0.5974 1 Nd Nd3 2 0.0000 0.5000 0.5000 1 Sm Sm4 4 0.0478 0.0000 0.7546 1 Sm Sm5 4 0.1990 0.5000 0.8824 1 ]

agm002463754

CuInIr3

data_[In1Cu1Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5102] _cell_length_b [4.5102] _cell_length_c [4.5102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InCuIr3] _chemical_formula_sum '[In1 Cu1 Ir3]' _cell_volume [91.7451] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 Ir Ir2 3 0.0000 0.0000 0.5000 1 ]

agm005028945

Cl3GaLiTl

data_[Li4Tl4Ga4Cl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.9758] _cell_length_b [14.5690] _cell_length_c [6.7433] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4691] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiTlGaCl3] _chemical_formula_sum '[Li4 Tl4 Ga4 Cl12]' _cell_volume [650.0240] _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 0.0512 0.2500 1 Tl Tl1 4 0.0000 0.2409 0.7500 1 Ga Ga2 4 0.0000 0.4254 0.2500 1 Cl Cl3 8 0.2274 0.9441 0.4998 1 Cl Cl4 4 0.0000 0.2163 0.2500 1 ]

agm003020711

Au2HfSr2

data_[Sr4Hf2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.4149] _cell_length_b [7.4149] _cell_length_c [5.0827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sr2HfAu2] _chemical_formula_sum '[Sr4 Hf2 Au4]' _cell_volume [279.4520] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1718 0.6718 0.5000 1 Hf Hf1 2 0.0000 0.0000 0.0000 1 Au Au2 4 0.1420 0.3580 0.0000 1 ]

agm003754540

NpSe4W

data_[Np4W4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 W 2.3600 1.3500 0.7667 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I4_1md] _cell_length_a [9.0575] _cell_length_b [9.0575] _cell_length_c [7.6967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [109] _chemical_formula_structural [NpWSe4] _chemical_formula_sum '[Np4 W4 Se16]' _cell_volume [631.4269] _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 [ Np Np0 4 0.0000 0.0000 0.5045 1 W W1 4 0.0000 0.0000 0.9981 1 Se Se2 8 0.0000 0.2937 0.0203 1 Se Se3 8 0.0000 0.3047 0.4784 1 ]

agm004971908

AgBr6I2Tl

data_[Tl1Ag1I2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ag 1.9300 1.6000 1.0867 I 2.6600 1.4000 1.2733 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1418] _cell_length_b [7.8325] _cell_length_c [9.2153] _cell_angle_alpha [102.8455] _cell_angle_beta [107.5707] _cell_angle_gamma [106.6699] _symmetry_Int_Tables_number [2] _chemical_formula_structural [TlAg(IBr3)2] _chemical_formula_sum '[Tl1 Ag1 I2 Br6]' _cell_volume [380.9969] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.0000 0.0000 1 Ag Ag1 1 0.5000 0.5000 0.5000 1 I I2 2 0.1891 0.2363 0.8190 1 Br Br3 2 0.0175 0.7385 0.9591 1 Br Br4 2 0.3796 0.7456 0.7099 1 Br Br5 2 0.4100 0.2160 0.6020 1 ]

oqmd-3107871

CeHgYb

data_[Yb4Ce4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ce 1.1200 1.8500 1.0800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1551] _cell_length_b [7.1551] _cell_length_c [7.1551] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [YbCeHg] _chemical_formula_sum '[Yb4 Ce4 Hg4]' _cell_volume [366.3095] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Ce Ce1 4 0.2500 0.2500 0.7500 1 Hg Hg2 4 0.2500 0.2500 0.2500 1 ]

agm003712734

PdTbZn3

data_[Tb2Zn6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4885] _cell_length_b [5.3988] _cell_length_c [6.0223] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1047] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [TbZn3Pd] _chemical_formula_sum '[Tb2 Zn6 Pd2]' _cell_volume [178.3261] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.3459 0.7500 0.3235 1 Zn Zn1 4 0.1633 0.5080 0.8312 1 Zn Zn2 2 0.1316 0.2500 0.4563 1 Pd Pd3 2 0.4193 0.2500 0.1295 1 ]

agm002765656

F2OsTi

data_[Ti3Os3F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Os 2.2000 1.3000 0.6730 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.7195] _cell_length_b [2.7195] _cell_length_c [22.2630] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TiOsF2] _chemical_formula_sum '[Ti3 Os3 F6]' _cell_volume [142.5905] _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 [ Ti Ti0 3 -0.0000 -0.0000 0.5000 1 Os Os1 3 0.0000 0.0000 0.0000 1 F F2 6 0.0000 0.0000 0.0987 1 ]

agm003338979

Al2Cu4Th3

data_[Th6Al4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Al 1.6100 1.2500 0.6750 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9253] _cell_length_b [4.3803] _cell_length_c [8.4249] _cell_angle_alpha [90.0000] _cell_angle_beta [113.5902] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th3(AlCu2)2] _chemical_formula_sum '[Th6 Al4 Cu8]' _cell_volume [369.4944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1367 0.5000 0.6833 1 Th Th1 2 0.0000 0.0000 0.0000 1 Al Al2 4 0.1510 0.5000 0.3115 1 Cu Cu3 4 0.0955 0.0000 0.4213 1 Cu Cu4 4 0.2192 0.5000 0.0571 1 ]

oqmd-2305602

BCo2Zr

data_[Zr4Co8B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.7930] _cell_length_b [5.7930] _cell_length_c [5.7930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrCo2B] _chemical_formula_sum '[Zr4 Co8 B4]' _cell_volume [194.4056] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.2500 0.2500 0.7500 1 Co Co1 4 0.0000 0.0000 0.0000 1 Co Co2 4 0.2500 0.2500 0.2500 1 B B3 4 0.0000 0.0000 0.5000 1 ]

agm001784698

MoRhSb2Te

data_[Sb2Te1Mo1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.1705] _cell_length_b [5.1705] _cell_length_c [5.1579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Sb2TeMoRh] _chemical_formula_sum '[Sb2 Te1 Mo1 Rh1]' _cell_volume [137.8915] _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 [ Sb Sb0 2 0.0000 0.5000 0.0000 1 Te Te1 1 0.0000 0.0000 0.5000 1 Mo Mo2 1 0.0000 0.0000 0.0000 1 Rh Rh3 1 0.5000 0.5000 0.5000 1 ]

agm003634530

Ce2InTm

data_[Ce4Tm2In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Tm 1.2500 1.7500 1.0950 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.5336] _cell_length_b [4.2857] _cell_length_c [11.4635] _cell_angle_alpha [90.0000] _cell_angle_beta [99.3780] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ce2TmIn] _chemical_formula_sum '[Ce4 Tm2 In2]' _cell_volume [219.7560] _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 0.0039 0.7500 0.1137 1 Ce Ce1 2 0.3892 0.7500 0.8808 1 Tm Tm2 2 0.3022 0.2500 0.6061 1 In In3 2 0.1786 0.2500 0.3314 1 ]

agm002795949

BRh2Ru

data_[B4Ru4Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.0759] _cell_length_b [5.0759] _cell_length_c [10.1090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [BRuRh2] _chemical_formula_sum '[B4 Ru4 Rh8]' _cell_volume [260.4565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ B B0 4 0.0000 0.0000 0.5000 1 Ru Ru1 4 0.0000 0.0000 0.0000 1 Rh Rh2 8 0.1828 0.2500 0.6250 1 ]

agm005740072

Dy6In2Nd

data_[Nd2Dy12In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Dy 1.2200 1.7500 1.1310 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.7383] _cell_length_b [3.7686] _cell_length_c [11.9595] _cell_angle_alpha [90.0000] _cell_angle_beta [107.8633] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Nd(Dy3In)2] _chemical_formula_sum '[Nd2 Dy12 In4]' _cell_volume [546.4408] _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 2 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0123 0.0000 0.3442 1 Dy Dy2 4 0.1872 0.5000 0.8743 1 Dy Dy3 4 0.1901 0.5000 0.5822 1 In In4 4 0.1446 0.5000 0.2157 1 ]

agm004804906

Ca2LiSrTl4

data_[Sr3Li3Ca6Tl12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4601] _cell_length_b [5.4601] _cell_length_c [27.1958] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SrLi(CaTl2)2] _chemical_formula_sum '[Sr3 Li3 Ca6 Tl12]' _cell_volume [702.1617] _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 [ Sr Sr0 3 0.0000 0.0000 0.0000 1 Li Li1 3 -0.0000 -0.0000 0.5000 1 Ca Ca2 6 0.0000 0.0000 0.2466 1 Tl Tl3 6 0.0000 0.0000 0.1270 1 Tl Tl4 6 0.0000 0.0000 0.3846 1 ]

agm1000015554

Br3Eu

data_[Eu1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [17.1802] _cell_length_b [17.1802] _cell_length_c [3.9278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [174] _chemical_formula_structural [EuBr3] _chemical_formula_sum '[Eu1 Br3]' _cell_volume [1004.0094] _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 [ Eu Eu0 1 0.3333 0.6667 0.5000 1 Br Br1 3 0.1889 0.6153 0.0000 1 ]

oqmd-3312205

GeHfNiZr

data_[Hf4Zr4Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5964] _cell_length_b [6.5964] _cell_length_c [6.5964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HfZrNiGe] _chemical_formula_sum '[Hf4 Zr4 Ni4 Ge4]' _cell_volume [287.0274] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.2500 0.2500 0.7500 1 Zr Zr1 4 0.0000 0.0000 0.5000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 ]

agm005837237

Be3LaPd10

data_[La8Be24Pd80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Be 1.5700 1.0500 0.5900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.9593] _cell_length_b [11.9593] _cell_length_c [11.9593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaBe3Pd10] _chemical_formula_sum '[La8 Be24 Pd80]' _cell_volume [1710.4951] _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 [ La La0 8 0.2500 0.2500 0.2500 1 Be Be1 24 0.0000 0.0000 0.2706 1 Pd Pd2 48 0.0000 0.1680 0.1680 1 Pd Pd3 32 0.1159 0.1159 0.3841 1 ]

agm003454943

HgN2Zr4

data_[Zr12Hg3N6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3271] _cell_length_b [3.3271] _cell_length_c [37.6752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Zr4HgN2] _chemical_formula_sum '[Zr12 Hg3 N6]' _cell_volume [361.1767] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 6 0.0000 0.0000 0.1305 1 Zr Zr1 6 0.0000 0.0000 0.2686 1 Hg Hg2 3 0.0000 0.0000 0.0000 1 N N3 6 0.0000 0.0000 0.4302 1 ]

agm002509418

BLiMo3

data_[Li1B1Mo3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1010] _cell_length_b [4.1010] _cell_length_c [4.1010] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiBMo3] _chemical_formula_sum '[Li1 B1 Mo3]' _cell_volume [68.9714] _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 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Mo Mo2 3 0.0000 0.0000 0.5000 1 ]

agm001450844

ClCuNi2Os

data_[Cu1Ni2Os1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5151] _cell_length_b [4.5151] _cell_length_c [4.8225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CuNi2OsCl] _chemical_formula_sum '[Cu1 Ni2 Os1 Cl1]' _cell_volume [98.3102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.5000 1 Ni Ni1 2 0.0000 0.5000 0.0000 1 Os Os2 1 0.0000 0.0000 0.0000 1 Cl Cl3 1 0.5000 0.5000 0.5000 1 ]

agm002669781

Cd2FNa

data_[Na4Cd8F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cd 1.6900 1.5500 1.0900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1532] _cell_length_b [7.1532] _cell_length_c [7.1532] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaCd2F] _chemical_formula_sum '[Na4 Cd8 F4]' _cell_volume [366.0231] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 F F2 4 0.0000 0.0000 0.0000 1 ]

agm001789653

AsCdSe2Tc

data_[Cd1Tc1As1Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Tc 1.9000 1.3500 0.7417 As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0038] _cell_length_b [5.0038] _cell_length_c [4.7543] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdTcAsSe2] _chemical_formula_sum '[Cd1 Tc1 As1 Se2]' _cell_volume [119.0389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1 Tc Tc1 1 0.0000 0.0000 0.0000 1 As As2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.0000 1 ]

agm004376051

IrLiTl2

data_[Li2Tl4Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.1050] _cell_length_b [4.6145] _cell_length_c [12.1078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [LiTl2Ir] _chemical_formula_sum '[Li2 Tl4 Ir2]' _cell_volume [173.4829] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.8176 1 Tl Tl1 2 0.0000 0.0000 0.9833 1 Tl Tl2 2 0.0000 0.5000 0.2027 1 Ir Ir3 2 0.0000 0.0000 0.4964 1 ]

agm001219106

LuPd2Tm

data_[Tm1Lu1Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Lu 1.2700 1.7500 1.0010 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9014] _cell_length_b [4.9014] _cell_length_c [3.4149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TmLuPd2] _chemical_formula_sum '[Tm1 Lu1 Pd2]' _cell_volume [82.0384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 1 0.0000 0.0000 0.5000 1 Lu Lu1 1 0.5000 0.5000 0.5000 1 Pd Pd2 2 0.0000 0.5000 0.0000 1 ]

oqmd-2310164

BeNbSc2

data_[Sc8Be4Nb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5805] _cell_length_b [6.5805] _cell_length_c [6.5805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Sc2BeNb] _chemical_formula_sum '[Sc8 Be4 Nb4]' _cell_volume [284.9550] _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 [ Sc Sc0 4 0.0000 0.0000 0.0000 1 Sc Sc1 4 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.5000 1 Nb Nb3 4 0.2500 0.2500 0.7500 1 ]

agm005690161

ErRh2Th

data_[Er2Th2Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Th 1.3000 1.8000 1.0800 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.2557] _cell_length_b [3.8309] _cell_length_c [10.7433] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [ErThRh2] _chemical_formula_sum '[Er2 Th2 Rh4]' _cell_volume [175.1482] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.5000 0.0000 0.5545 1 Th Th1 2 0.0000 0.0000 0.2765 1 Rh Rh2 2 0.0000 0.0000 0.0118 1 Rh Rh3 2 0.5000 0.0000 0.8264 1 ]

agm006043662

Au3Cd6Tl

data_[Tl2Cd12Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6800] _cell_length_b [4.6665] _cell_length_c [11.2869] _cell_angle_alpha [90.0000] _cell_angle_beta [97.2669] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Tl(Cd2Au)3] _chemical_formula_sum '[Tl2 Cd12 Au6]' _cell_volume [453.5005] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.0529 0.7500 0.2645 1 Cd Cd1 2 0.0951 0.7500 0.5899 1 Cd Cd2 2 0.1356 0.2500 0.0208 1 Cd Cd3 2 0.3201 0.2500 0.2787 1 Cd Cd4 2 0.3239 0.2500 0.7628 1 Cd Cd5 2 0.4087 0.7500 0.4469 1 Cd Cd6 2 0.4738 0.7500 0.9124 1 Au Au7 2 0.1464 0.7500 0.8627 1 Au Au8 2 0.2448 0.2500 0.5128 1 Au Au9 2 0.3462 0.7500 0.1343 1 ]

agm002654151

AgAs2C

data_[Ag4As8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3740] _cell_length_b [6.3740] _cell_length_c [6.3740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [AgAs2C] _chemical_formula_sum '[Ag4 As8 C4]' _cell_volume [258.9676] _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 [ Ag Ag0 4 0.0000 0.0000 0.5000 1 As As1 8 0.2500 0.2500 0.2500 1 C C2 4 0.0000 0.0000 0.0000 1 ]

agm003765641

BH6Li

data_[Li2B2H12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.9453] _cell_length_b [5.1956] _cell_length_c [4.0919] _cell_angle_alpha [90.0000] _cell_angle_beta [127.9653] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiBH6] _chemical_formula_sum '[Li2 B2 H12]' _cell_volume [99.6486] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 B B1 2 0.0000 0.5000 0.5000 1 H H2 8 0.1715 0.3029 0.8525 1 H H3 4 0.1723 0.5000 0.4291 1 ]

agm003343713

Pt5Si2U3

data_[U12Si8Pt20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [11.6015] _cell_length_b [11.8313] _cell_length_c [5.6171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [U3Si2Pt5] _chemical_formula_sum '[U12 Si8 Pt20]' _cell_volume [771.0048] _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 [ U U0 8 0.2268 0.3898 0.5000 1 U U1 4 0.0000 0.0000 0.2500 1 Si Si2 8 0.1409 0.1502 0.5000 1 Pt Pt3 8 0.0000 0.2520 0.2500 1 Pt Pt4 8 0.1614 0.3705 0.0000 1 Pt Pt5 4 0.0000 0.5000 0.2500 1 ]

agm002662672

Co2PbRh

data_[Co8Rh4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Rh 2.2800 1.3500 0.7450 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.1857] _cell_length_b [6.1857] _cell_length_c [6.1857] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Co2RhPb] _chemical_formula_sum '[Co8 Rh4 Pb4]' _cell_volume [236.6825] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 8 0.2500 0.2500 0.2500 1 Rh Rh1 4 0.0000 0.0000 0.0000 1 Pb Pb2 4 0.0000 0.0000 0.5000 1 ]

oqmd-3629955

CdHgIr

data_[Cd4Hg4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.3930] _cell_length_b [6.3930] _cell_length_c [6.3930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdHgIr] _chemical_formula_sum '[Cd4 Hg4 Ir4]' _cell_volume [261.2838] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 4 0.2500 0.2500 0.7500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Ir Ir2 4 0.2500 0.2500 0.2500 1 ]

agm004808120

LaMgPd4Tm2

data_[La3Tm6Mg3Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.7975] _cell_length_b [4.7975] _cell_length_c [25.3915] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LaTm2MgPd4] _chemical_formula_sum '[La3 Tm6 Mg3 Pd12]' _cell_volume [506.1104] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.0000 0.0000 1 Tm Tm1 6 0.0000 0.0000 0.2403 1 Mg Mg2 3 -0.0000 -0.0000 0.5000 1 Pd Pd3 6 0.0000 0.0000 0.1277 1 Pd Pd4 6 0.0000 0.0000 0.3917 1 ]

agm005482999

BaMn2

data_[Ba2Mn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.4716] _cell_length_b [5.4716] _cell_length_c [6.3993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaMn2] _chemical_formula_sum '[Ba2 Mn4]' _cell_volume [165.9150] _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 0.3333 0.6667 0.2500 1 Mn Mn1 2 0.0000 0.0000 0.0000 1 Mn Mn2 2 0.3333 0.6667 0.7500 1 ]

agm006029061

Cs3KSe6

data_[Cs18K6Se36] 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 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [14.2332] _cell_length_b [14.2332] _cell_length_c [13.1871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Cs3KSe6] _chemical_formula_sum '[Cs18 K6 Se36]' _cell_volume [2313.5851] _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 [ Cs Cs0 18 0.0000 0.4401 0.2500 1 K K1 6 0.0000 0.0000 0.0000 1 Se Se2 36 0.0807 0.2459 0.3225 1 ]

agm005815812

Ac6GaTl2

data_[Ac6Tl2Ga1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.9574] _cell_length_b [8.9574] _cell_length_c [4.8447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ac6Tl2Ga] _chemical_formula_sum '[Ac6 Tl2 Ga1]' _cell_volume [336.6368] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.4053 0.5000 1 Ac Ac1 3 0.0000 0.7465 0.0000 1 Tl Tl2 2 0.3333 0.6667 0.0000 1 Ga Ga3 1 0.0000 0.0000 0.5000 1 ]

oqmd-3789612

GaHoZn

data_[Ho4Zn4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Zn 1.6500 1.3500 0.8800 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6498] _cell_length_b [6.6498] _cell_length_c [6.6498] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [HoZnGa] _chemical_formula_sum '[Ho4 Zn4 Ga4]' _cell_volume [294.0552] _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 0.0000 0.0000 0.0000 1 Zn Zn1 4 0.2500 0.2500 0.2500 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 ]

agm005452831

LiP4Si

data_[Li4Si4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.1990] _cell_length_b [7.1990] _cell_length_c [7.1990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiSiP4] _chemical_formula_sum '[Li4 Si4 P16]' _cell_volume [373.0953] _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 [ Li Li0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.2500 0.2500 0.7500 1 P P2 16 0.1232 0.1232 0.3768 1 ]

agm001358769

ErNiPrRh

data_[Pr4Er4Ni4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Er 1.2400 1.7500 1.0300 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9403] _cell_length_b [6.9403] _cell_length_c [6.9403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PrErNiRh] _chemical_formula_sum '[Pr4 Er4 Ni4 Rh4]' _cell_volume [334.2962] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.5000 1 Er Er1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.2500 0.2500 0.2500 1 Rh Rh3 4 0.2500 0.2500 0.7500 1 ]

agm003077127

AgHPd3

data_[Ag6H6Pd18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [4.8921] _cell_length_b [4.8921] _cell_length_c [20.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [AgHPd3] _chemical_formula_sum '[Ag6 H6 Pd18]' _cell_volume [432.0490] _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 [ Ag Ag0 6 0.0000 0.0000 0.3329 1 Pd Pd1 18 0.0017 0.3401 0.7762 1 H H2 6 0.0000 0.0000 0.1854 1 ]

agm005458340

AuLa4Li

data_[Li4La16Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 La 1.1000 1.9500 1.1720 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.1611] _cell_length_b [9.1611] _cell_length_c [9.1611] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiLa4Au] _chemical_formula_sum '[Li4 La16 Au4]' _cell_volume [768.8550] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 La La1 16 0.1271 0.3729 0.8729 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]

agm004628269

LiNa2Se6Y3

data_[Na4Li2Y6Se12] 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 Y 1.2200 1.8000 1.0400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1510] _cell_length_b [12.3856] _cell_length_c [7.2485] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1935] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Li(YSe2)3] _chemical_formula_sum '[Na4 Li2 Y6 Se12]' _cell_volume [606.3090] _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 4 0.0000 0.3339 0.0000 1 Li Li1 2 0.0000 0.0000 0.0000 1 Y Y2 4 0.0000 0.1673 0.5000 1 Y Y3 2 0.0000 0.5000 0.5000 1 Se Se4 8 0.2482 0.3359 0.7370 1 Se Se5 4 0.2403 0.0000 0.7370 1 ]

agm004619881

As6Ce2PuTh3

data_[Ce4Pu2Th6As12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Pu 1.2800 1.7500 0.9675 Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.4467] _cell_length_b [4.2338] _cell_length_c [8.4513] _cell_angle_alpha [90.0000] _cell_angle_beta [103.2261] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ce2Pu(ThAs2)3] _chemical_formula_sum '[Ce4 Pu2 Th6 As12]' _cell_volume [642.5299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.1661 0.0000 0.3325 1 Pu Pu1 2 0.0000 0.5000 0.0000 1 Th Th2 4 0.1664 0.0000 0.8345 1 Th Th3 2 0.0000 0.5000 0.5000 1 As As4 4 0.0004 0.0000 0.2464 1 As As5 4 0.1657 0.5000 0.0849 1 As As6 4 0.1673 0.5000 0.5825 1 ]

agm003547635

Ge3PmRu3

data_[Pm6Ge18Ru18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.7431] _cell_length_b [6.7431] _cell_length_c [20.8901] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Pm(GeRu)3] _chemical_formula_sum '[Pm6 Ge18 Ru18]' _cell_volume [822.5947] _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 [ Pm Pm0 6 0.0000 0.0000 0.3308 1 Ge Ge1 18 0.0461 0.6154 0.7602 1 Ru Ru2 18 0.0248 0.7650 0.2121 1 ]

agm004815676

PrSc2Se4Y

data_[Pr1Y1Sc2Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9473] _cell_length_b [3.9732] _cell_length_c [7.0776] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7924] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [PrY(ScSe2)2] _chemical_formula_sum '[Pr1 Y1 Sc2 Se4]' _cell_volume [184.9469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 1 0.5000 0.5000 0.0000 1 Y Y1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.0000 0.5000 0.5000 1 Sc Sc3 1 0.5000 0.0000 0.5000 1 Se Se4 2 0.2341 0.0000 0.7232 1 Se Se5 2 0.2504 0.5000 0.2716 1 ]

oqmd-9112431

Ba2N4ReTi

data_[Ba2Ti1Re1N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9912] _cell_length_b [3.9912] _cell_length_c [8.1656] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ba2TiReN4] _chemical_formula_sum '[Ba2 Ti1 Re1 N4]' _cell_volume [130.0755] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.8032 1 Ba Ba1 1 0.5000 0.5000 0.1154 1 Ti Ti2 1 0.5000 0.5000 0.5446 1 Re Re3 1 0.0000 0.0000 0.6753 1 N N4 2 0.0000 0.5000 0.4758 1 N N5 1 0.0000 0.0000 0.1434 1 N N6 1 0.5000 0.5000 0.7665 1 ]

agm004184511

OsW2Zn

data_[Zn2Os2W4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.1340] _cell_length_b [4.3176] _cell_length_c [8.9610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [ZnOsW2] _chemical_formula_sum '[Zn2 Os2 W4]' _cell_volume [121.2555] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 2 0.0000 0.5000 0.5000 1 Os Os1 2 0.0000 0.5000 0.0000 1 W W2 4 0.0000 0.0000 0.2557 1 ]

oqmd-3396917

ErGaRb

data_[Rb4Er4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.4017] _cell_length_b [7.4017] _cell_length_c [7.4017] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [RbErGa] _chemical_formula_sum '[Rb4 Er4 Ga4]' _cell_volume [405.4981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.2500 0.2500 0.2500 1 Er Er1 4 0.0000 0.0000 0.0000 1 Ga Ga2 4 0.2500 0.2500 0.7500 1 ]

agm001084681

Mg2PtSr4

data_[Sr8Mg4Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [5.8028] _cell_length_b [5.8028] _cell_length_c [17.8860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr4Mg2Pt] _chemical_formula_sum '[Sr8 Mg4 Pt2]' _cell_volume [602.2755] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.1710 1 Sr Sr1 4 0.0000 0.5000 0.0000 1 Mg Mg2 4 0.0000 0.0000 0.3722 1 Pt Pt3 2 0.0000 0.0000 0.0000 1 ]

oqmd-6475239

IrNdPdSi2

data_[Nd2Si4Ir2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [4.1479] _cell_length_b [4.1479] _cell_length_c [10.1525] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [NdSi2IrPd] _chemical_formula_sum '[Nd2 Si4 Ir2 Pd2]' _cell_volume [174.6777] _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 2 0.0000 0.5000 0.7500 1 Si Si1 4 0.0000 0.5000 0.1295 1 Ir Ir2 2 0.0000 0.0000 0.0000 1 Pd Pd3 2 0.0000 0.0000 0.5000 1 ]

agm004124184

Ca2FeIn

data_[Ca4In2Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.6190] _cell_length_b [4.1564] _cell_length_c [11.6045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Ca2InFe] _chemical_formula_sum '[Ca4 In2 Fe2]' _cell_volume [222.7884] _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 0.0221 1 Ca Ca1 2 0.5000 0.0000 0.7256 1 In In2 2 0.5000 0.0000 0.4342 1 Fe Fe3 2 0.0000 0.0000 0.3175 1 ]

agm003354238

Er3Sc2Y8

data_[Y16Er6Sc4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [7.6439] _cell_length_b [19.5051] _cell_length_c [5.5833] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Y8Er3Sc2] _chemical_formula_sum '[Y16 Er6 Sc4]' _cell_volume [832.4389] _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 8 0.2100 0.3889 0.5000 1 Y Y1 4 0.0000 0.1342 0.0000 1 Y Y2 4 0.0000 0.3229 0.0000 1 Er Er3 4 0.2146 0.5000 0.0000 1 Er Er4 2 0.0000 0.0000 0.5000 1 Sc Sc5 4 0.0000 0.2409 0.5000 1 ]

agm005035151

ErLiS3Sr

data_[Sr2Li2Er2S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Li 0.9800 1.4500 0.9000 Er 1.2400 1.7500 1.0300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.2956] _cell_length_b [3.9796] _cell_length_c [8.6211] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7189] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrLiErS3] _chemical_formula_sum '[Sr2 Li2 Er2 S6]' _cell_volume [276.4857] _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 0.1898 0.7500 0.2362 1 Li Li1 2 0.0859 0.7500 0.5880 1 Er Er2 2 0.3308 0.2500 0.8351 1 S S3 2 0.1141 0.7500 0.8675 1 S S4 2 0.2109 0.2500 0.5150 1 S S5 2 0.4412 0.2500 0.1634 1 ]

agm001841600

PUV

data_[U2V2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [3.6195] _cell_length_b [3.6195] _cell_length_c [8.2838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [UVP] _chemical_formula_sum '[U2 V2 P2]' _cell_volume [108.5252] _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 [ U U0 2 0.0000 0.0000 0.9222 1 V V1 2 0.0000 0.0000 0.3254 1 P P2 2 0.0000 0.0000 0.6024 1 ]

agm002356886

AgBaSi

data_[Ba3Si3Ag3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.5036] _cell_length_b [7.5036] _cell_length_c [4.8819] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [BaSiAg] _chemical_formula_sum '[Ba3 Si3 Ag3]' _cell_volume [238.0499] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.4286 0.5000 1 Si Si1 2 0.3333 0.6667 0.0000 1 Si Si2 1 0.0000 0.0000 0.5000 1 Ag Ag3 3 0.0000 0.7677 0.0000 1 ]

agm003762557

O6PW

data_[P2W2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [4.5652] _cell_length_b [9.6925] _cell_length_c [4.5568] _cell_angle_alpha [90.0000] _cell_angle_beta [103.9082] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [PWO6] _chemical_formula_sum '[P2 W2 O12]' _cell_volume [195.7164] _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 [ P P0 2 0.0000 0.5000 0.5000 1 W W1 2 0.0000 0.0000 0.0000 1 O O2 8 0.2196 0.3772 0.7228 1 O O3 4 0.2349 0.5000 0.2684 1 ]

agm004826627

CuHfTe4Tl2

data_[Hf1Tl2Cu1Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [7.5230] _cell_length_b [4.0577] _cell_length_c [8.5424] _cell_angle_alpha [90.0000] _cell_angle_beta [109.3488] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [HfTl2CuTe4] _chemical_formula_sum '[Hf1 Tl2 Cu1 Te4]' _cell_volume [246.0425] _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 0.5000 0.5000 0.0000 1 Tl Tl1 1 0.0000 0.5000 0.5000 1 Tl Tl2 1 0.5000 0.0000 0.5000 1 Cu Cu3 1 0.0000 0.0000 0.0000 1 Te Te4 2 0.2136 0.5000 0.1722 1 Te Te5 2 0.2814 0.0000 0.7847 1 ]

agm004921105

BaN8NaU4

data_[Ba3Na3U12N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [7.0133] _cell_length_b [7.0133] _cell_length_c [16.7264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaNaU4N8] _chemical_formula_sum '[Ba3 Na3 U12 N24]' _cell_volume [712.4939] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 3 0.0000 0.0000 0.3834 1 Na Na1 3 0.0000 0.0000 0.9989 1 U U2 9 0.1697 0.3395 0.8334 1 U U3 3 0.0000 0.0000 0.6141 1 N N4 9 0.0609 0.5305 0.7734 1 N N5 9 0.1730 0.3460 0.5655 1 N N6 3 0.0000 0.0000 0.2275 1 N N7 3 0.0000 0.0000 0.7593 1 ]

agm001296019

DyPaPtRu

data_[Dy4Pa4Ru4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pa 1.5000 1.8000 1.0400 Ru 2.2000 1.3000 0.6610 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.9254] _cell_length_b [6.9254] _cell_length_c [6.9254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [DyPaRuPt] _chemical_formula_sum '[Dy4 Pa4 Ru4 Pt4]' _cell_volume [332.1450] _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 [ Dy Dy0 4 0.0000 0.0000 0.0000 1 Pa Pa1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 Pt Pt3 4 0.2500 0.2500 0.7500 1 ]

agm004986490

Ca2O6SbTa

data_[Ca2Ta1Sb1O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ta 1.5000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [5.6956] _cell_length_b [5.6956] _cell_length_c [5.0259] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Ca2TaSbO6] _chemical_formula_sum '[Ca2 Ta1 Sb1 O6]' _cell_volume [163.0385] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.9737 1 Ta Ta1 1 0.0000 0.0000 0.6037 1 Sb Sb2 1 0.5000 0.5000 0.5714 1 O O3 4 0.2322 0.2322 0.7283 1 O O4 1 0.0000 0.0000 0.2357 1 O O5 1 0.5000 0.5000 0.1756 1 ]

oqmd-8713761

NiO6ReV2

data_[V8Re4Ni4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.6649] _cell_length_b [7.6649] _cell_length_c [7.6649] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [V2ReNiO6] _chemical_formula_sum '[V8 Re4 Ni4 O24]' _cell_volume [450.3157] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.0000 1 Ni Ni2 4 0.0000 0.0000 0.5000 1 O O3 24 0.0000 0.0000 0.2468 1 ]

agm002832192

AuGaRh2

data_[Ga4Rh8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Rh 2.2800 1.3500 0.7450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.7894] _cell_length_b [3.7894] _cell_length_c [18.6677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaRh2Au] _chemical_formula_sum '[Ga4 Rh8 Au4]' _cell_volume [268.0641] _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 [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Rh Rh1 8 0.2377 0.2500 0.6250 1 Au Au2 4 0.0000 0.0000 0.0000 1 ]

agm004971790

Bi2NbO6Pb

data_[Nb4Bi8Pb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [11.4328] _cell_length_b [10.5516] _cell_length_c [5.5661] _cell_angle_alpha [90.0000] _cell_angle_beta [92.9332] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [NbBi2PbO6] _chemical_formula_sum '[Nb4 Bi8 Pb4 O24]' _cell_volume [670.5819] _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 4 0.0000 0.0975 0.2500 1 Bi Bi1 8 0.2447 0.3770 0.2532 1 Pb Pb2 4 0.0000 0.3765 0.7500 1 O O3 8 0.1003 0.0445 0.9776 1 O O4 8 0.1104 0.2182 0.3780 1 O O5 8 0.1311 0.4966 0.0154 1 ]

agm002438988

Ca3RuTc

data_[Ca3Tc1Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.3049] _cell_length_b [5.3049] _cell_length_c [5.3049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ca3TcRu] _chemical_formula_sum '[Ca3 Tc1 Ru1]' _cell_volume [149.2925] _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 3 0.0000 0.0000 0.5000 1 Tc Tc1 1 0.5000 0.5000 0.5000 1 Ru Ru2 1 0.0000 0.0000 0.0000 1 ]

agm005139036

Ca2Cu2LiZn5

data_[Li2Ca4Zn10Cu4] 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 Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [9.8438] _cell_length_b [9.8438] _cell_length_c [3.7850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [LiCa2Zn5Cu2] _chemical_formula_sum '[Li2 Ca4 Zn10 Cu4]' _cell_volume [366.7725] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.0000 0.0000 1 Ca Ca1 4 0.1797 0.3203 0.0000 1 Zn Zn2 8 0.0569 0.7962 0.5000 1 Zn Zn3 2 0.0000 0.5000 0.5000 1 Cu Cu4 4 0.1173 0.6173 0.0000 1 ]

agm003705418

CdHg3Sn

data_[Cd4Sn4Hg12] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.1783] _cell_length_b [3.6502] _cell_length_c [15.4334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CdSnHg3] _chemical_formula_sum '[Cd4 Sn4 Hg12]' _cell_volume [517.0578] _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 0.1668 0.2500 0.0587 1 Sn Sn1 4 0.0560 0.2500 0.6663 1 Hg Hg2 4 0.0723 0.2500 0.8695 1 Hg Hg3 4 0.1357 0.2500 0.4575 1 Hg Hg4 4 0.1983 0.2500 0.2524 1 ]

agm001676126

As2CInSe

data_[In1As2C1Se1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 As 2.1800 1.1500 0.6600 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.3711] _cell_length_b [5.3711] _cell_length_c [5.4325] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InAs2CSe] _chemical_formula_sum '[In1 As2 C1 Se1]' _cell_volume [156.7228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1 As As1 2 0.0000 0.5000 0.0000 1 Se Se2 1 0.0000 0.0000 0.5000 1 C C3 1 0.5000 0.5000 0.5000 1 ]

agm001995575

CdLi2Ti

data_[Li6Ti3Cd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.8485] _cell_length_b [2.8485] _cell_length_c [31.6639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2TiCd] _chemical_formula_sum '[Li6 Ti3 Cd3]' _cell_volume [222.4953] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 6 0.0000 0.0000 0.0858 1 Ti Ti1 3 0.0000 0.0000 0.0000 1 Cd Cd2 3 -0.0000 -0.0000 0.5000 1 ]

agm004601003

ScSm3Te6Y2

data_[Sm6Y4Sc2Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [19.1050] _cell_length_b [4.3483] _cell_length_c [8.7992] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7733] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Sm3Y2ScTe6] _chemical_formula_sum '[Sm6 Y4 Sc2 Te12]' _cell_volume [709.9696] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.1718 0.0000 0.8374 1 Sm Sm1 2 0.0000 0.5000 0.5000 1 Y Y2 4 0.1672 0.0000 0.3337 1 Sc Sc3 2 0.0000 0.5000 0.0000 1 Te Te4 4 0.0006 0.0000 0.7646 1 Te Te5 4 0.1588 0.5000 0.0844 1 Te Te6 4 0.1677 0.5000 0.5801 1 ]

oqmd-8925163

Ba2N4ReTl

data_[Ba4Tl2Re2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3030] _cell_length_b [6.0922] _cell_length_c [8.4549] _cell_angle_alpha [90.0000] _cell_angle_beta [97.6615] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ba2TlReN4] _chemical_formula_sum '[Ba4 Tl2 Re2 N8]' _cell_volume [321.7624] _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 0.2312 0.2500 0.5148 1 Ba Ba1 2 0.2464 0.2500 0.0167 1 Tl Tl2 2 0.2600 0.7500 0.2818 1 Re Re3 2 0.2235 0.7500 0.7851 1 N N4 4 0.0550 0.5057 0.7346 1 N N5 2 0.3212 0.7500 0.0003 1 N N6 2 0.4573 0.7500 0.6805 1 ]

agm005669352

Pa2Tc4Th3

data_[Th6Pa4Tc8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Pa 1.5000 1.8000 1.0400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.1547] _cell_length_b [4.3325] _cell_length_c [8.9708] _cell_angle_alpha [90.0000] _cell_angle_beta [99.9917] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Th3(PaTc2)2] _chemical_formula_sum '[Th6 Pa4 Tc8]' _cell_volume [426.9566] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.1224 0.5000 0.3852 1 Th Th1 2 0.0000 0.0000 0.0000 1 Pa Pa2 4 0.1781 0.5000 0.7814 1 Tc Tc3 4 0.0867 0.0000 0.6453 1 Tc Tc4 4 0.2087 0.5000 0.0943 1 ]

agm001191130

Ac3Eu

data_[Ac3Eu1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Eu 1.2000 1.8500 1.1985 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.6046] _cell_length_b [5.6046] _cell_length_c [5.6046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Ac3Eu] _chemical_formula_sum '[Ac3 Eu1]' _cell_volume [176.0489] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 3 0.0000 0.5000 0.5000 1 Eu Eu1 1 0.0000 0.0000 0.0000 1 ]

agm001350565

AgIrScTm

data_[Tm4Sc4Ag4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sc 1.3600 1.6000 0.8850 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.7956] _cell_length_b [6.7956] _cell_length_c [6.7956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmScAgIr] _chemical_formula_sum '[Tm4 Sc4 Ag4 Ir4]' _cell_volume [313.8254] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.2500 0.2500 0.2500 1 Ir Ir3 4 0.2500 0.2500 0.7500 1 ]

agm002652124

AuC2Hf

data_[Hf4Au4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Au 2.5400 1.3500 1.0700 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7955] _cell_length_b [5.7955] _cell_length_c [5.7955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfAuC2] _chemical_formula_sum '[Hf4 Au4 C8]' _cell_volume [194.6543] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.5000 1 C C2 8 0.2500 0.2500 0.2500 1 ]

agm002750164

HgTeY2

data_[Y8Hg4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.5367] _cell_length_b [7.5367] _cell_length_c [7.5367] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Y2HgTe] _chemical_formula_sum '[Y8 Hg4 Te4]' _cell_volume [428.1043] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.5000 1 Te Te2 4 0.0000 0.0000 0.0000 1 ]

agm003499228

Ge2Se6Tc

data_[Tc4Ge8Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.4254] _cell_length_b [11.1572] _cell_length_c [6.5155] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3545] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Tc(GeSe3)2] _chemical_formula_sum '[Tc4 Ge8 Se24]' _cell_volume [888.5472] _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 0.1163 0.2500 1 Ge Ge1 8 0.2002 0.4151 0.3457 1 Se Se2 8 0.0981 0.0830 0.6219 1 Se Se3 8 0.1237 0.4076 0.6607 1 Se Se4 8 0.1309 0.2395 0.1289 1 ]