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agm004744767
ErMgNi2P2
data_[Er1Mg1Ni2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Mg 1.3100 1.5000 0.8600 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8389] _cell_length_b [3.8389] _cell_length_c [7.3395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [ErMg(NiP)2] _chemical_formula_sum '[Er1 Mg1 Ni2 P2]' _cell_volume [93.6729] _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 [ Er Er0 1 0.0000 0.0000 0.0000 1 Mg Mg1 1 0.0000 0.0000 0.5000 1 Ni Ni2 2 0.3333 0.6667 0.7270 1 P P3 2 0.3333 0.6667 0.2524 1 ]
agm003515185
Cd2Ho8Pm
data_[Pm2Ho16Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pm 1.1300 1.8500 1.1100 Ho 1.2300 1.7500 1.0410 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [8.7373] _cell_length_b [15.0164] _cell_length_c [5.5625] _cell_angle_alpha [90.0000] _cell_angle_beta [112.1612] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Pm(Ho4Cd)2] _chemical_formula_sum '[Pm2 Ho16 Cd4]' _cell_volume [675.9036] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pm Pm0 2 0.0000 0.0000 0.5000 1 Ho Ho1 8 0.2074 0.1133 0.1156 1 Ho Ho2 4 0.0000 0.2215 0.5000 1 Ho Ho3 4 0.0978 0.5000 0.2972 1 Cd Cd4 4 0.0000 0.3064 0.0000 1 ]
agm002363549
O4SmTa
data_[Sm3Ta3O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7412] _cell_length_b [3.7412] _cell_length_c [17.7632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [SmTaO4] _chemical_formula_sum '[Sm3 Ta3 O12]' _cell_volume [215.3204] _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 [ Sm Sm0 3 -0.0000 -0.0000 0.5000 1 Ta Ta1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1126 1 O O3 6 0.0000 0.0000 0.3583 1 ]
agm2000049934
Cr7N5
data_[Cr7N5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P6mm] _cell_length_a [7.0377] _cell_length_b [7.0377] _cell_length_c [16.7706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [183] _chemical_formula_structural [Cr7N5] _chemical_formula_sum '[Cr7 N5]' _cell_volume [719.3577] _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 6 0.2164 0.4328 0.5055 1 Cr Cr1 1 0.0000 0.0000 0.4691 1 N N2 3 0.0000 0.5000 0.5418 1 N N3 2 0.3333 0.6667 0.4362 1 ]
agm003356469
Hg3Ho8Sb2
data_[Ho16Hg6Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Hg 2.0000 1.5000 1.2450 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.7277] _cell_length_b [8.3671] _cell_length_c [6.2754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2057] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ho8Hg3Sb2] _chemical_formula_sum '[Ho16 Hg6 Sb4]' _cell_volume [773.2947] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.1195 0.2945 0.3505 1 Ho Ho1 4 0.0913 0.5000 0.8535 1 Ho Ho2 4 0.1834 0.0000 0.9075 1 Hg Hg3 4 0.0000 0.1782 0.0000 1 Hg Hg4 2 0.0000 0.0000 0.5000 1 Sb Sb5 4 0.2358 0.0000 0.4217 1 ]
agm004462959
MoRh
data_[Mo8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.6191] _cell_length_b [4.4338] _cell_length_c [5.5783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MoRh] _chemical_formula_sum '[Mo8 Rh8]' _cell_volume [237.9121] _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 [ Mo Mo0 4 0.0803 0.7500 0.2511 1 Mo Mo1 4 0.1660 0.2500 0.5062 1 Rh Rh2 4 0.0815 0.7500 0.7450 1 Rh Rh3 4 0.1669 0.2500 0.0043 1 ]
oqmd-8120380
Ag4Pr3Si4
data_[Pr6Si8Ag8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Si 1.9000 1.1000 0.5400 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.4177] _cell_length_b [7.0960] _cell_length_c [14.6332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Pr3(SiAg)4] _chemical_formula_sum '[Pr6 Si8 Ag8]' _cell_volume [458.7239] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.0000 0.1282 1 Pr Pr1 2 0.0000 0.5000 0.0000 1 Si Si2 4 0.0000 0.3271 0.5000 1 Si Si3 4 0.0000 0.5000 0.2157 1 Ag Ag4 8 0.0000 0.1953 0.3326 1 ]
agm001590573
HfIIn2O
data_[Hf1In2I1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.0512] _cell_length_b [6.0512] _cell_length_c [3.9476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfIn2IO] _chemical_formula_sum '[Hf1 In2 I1 O1]' _cell_volume [144.5508] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.5000 1 In In1 2 0.0000 0.5000 0.0000 1 I I2 1 0.5000 0.5000 0.5000 1 O O3 1 0.0000 0.0000 0.0000 1 ]
agm001518591
BiFMoSb2
data_[Bi1Sb2Mo1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 Mo 2.1600 1.4500 0.7750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.8382] _cell_length_b [5.8382] _cell_length_c [5.7421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiSb2MoF] _chemical_formula_sum '[Bi1 Sb2 Mo1 F1]' _cell_volume [195.7147] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Mo Mo2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
oqmd-6455533
Nb5NdSe2
data_[Nd1Nb5Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Nb 1.6000 1.4500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.1987] _cell_length_b [6.1987] _cell_length_c [4.9331] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NdNb5Se2] _chemical_formula_sum '[Nd1 Nb5 Se2]' _cell_volume [189.5477] _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 [ Nd Nd0 1 0.0000 0.0000 0.0000 1 Nb Nb1 4 0.2964 0.2964 0.0000 1 Nb Nb2 1 0.0000 0.0000 0.5000 1 Se Se3 2 0.0000 0.5000 0.5000 1 ]
agm004323579
InTc2W
data_[In2Tc4W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Tc 1.9000 1.3500 0.7417 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.1385] _cell_length_b [4.7404] _cell_length_c [8.9679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [InTc2W] _chemical_formula_sum '[In2 Tc4 W2]' _cell_volume [133.4240] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 2 0.0000 0.5000 0.0000 1 Tc Tc1 4 0.0000 0.0000 0.2670 1 W W2 2 0.0000 0.5000 0.5000 1 ]
agm003350978
Ho2Sc3Tb7
data_[Tb14Ho4Sc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ho 1.2300 1.7500 1.0410 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.6828] _cell_length_b [36.6673] _cell_length_c [3.5202] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tb7Ho2Sc3] _chemical_formula_sum '[Tb14 Ho4 Sc6]' _cell_volume [733.5194] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0915 0.5000 1 Tb Tb1 4 0.0000 0.2715 0.0000 1 Tb Tb2 4 0.0000 0.4286 0.0000 1 Tb Tb3 2 0.0000 0.0000 0.0000 1 Ho Ho4 4 0.0000 0.1759 0.0000 1 Sc Sc5 4 0.0000 0.3504 0.5000 1 Sc Sc6 2 0.0000 0.5000 0.5000 1 ]
agm001384053
FeIrTaZr
data_[Zr4Ta4Fe4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 Fe 1.8300 1.4000 0.8525 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.4142] _cell_length_b [6.4142] _cell_length_c [6.4142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ZrTaFeIr] _chemical_formula_sum '[Zr4 Ta4 Fe4 Ir4]' _cell_volume [263.8928] _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 0.2500 1 Ta Ta1 4 0.2500 0.2500 0.7500 1 Fe Fe2 4 0.0000 0.0000 0.5000 1 Ir Ir3 4 0.0000 0.0000 0.0000 1 ]
agm002788954
AlCoNi2
data_[Al4Co4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.4491] _cell_length_b [3.4491] _cell_length_c [16.8107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlCoNi2] _chemical_formula_sum '[Al4 Co4 Ni8]' _cell_volume [199.9850] _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 [ Al Al0 4 0.0000 0.0000 0.5000 1 Co Co1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2459 0.2500 0.1250 1 ]
agm003433761
Hg3Sc2Zn
data_[Sc16Zn8Hg24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fmmm] _cell_length_a [6.4303] _cell_length_b [9.4829] _cell_length_c [16.3740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [69] _chemical_formula_structural [Sc2ZnHg3] _chemical_formula_sum '[Sc16 Zn8 Hg24]' _cell_volume [998.4572] _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 [ Sc Sc0 8 0.2483 0.0000 0.0000 1 Sc Sc1 8 0.2500 0.2500 0.2500 1 Zn Zn2 8 0.0000 0.0000 0.3327 1 Hg Hg3 16 0.0000 0.2402 0.4135 1 Hg Hg4 8 0.0000 0.0000 0.1716 1 ]
agm002462940
AsCuLa3
data_[La3Cu1As1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7019] _cell_length_b [5.7019] _cell_length_c [5.7019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La3CuAs] _chemical_formula_sum '[La3 Cu1 As1]' _cell_volume [185.3746] _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 3 0.0000 0.0000 0.5000 1 Cu Cu1 1 0.5000 0.5000 0.5000 1 As As2 1 0.0000 0.0000 0.0000 1 ]
agm002330917
Al2CSb
data_[Al4Sb2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.2613] _cell_length_b [3.2613] _cell_length_c [13.1967] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Al2SbC] _chemical_formula_sum '[Al4 Sb2 C2]' _cell_volume [121.5580] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.3333 0.6667 0.0775 1 Sb Sb1 2 0.3333 0.6667 0.7500 1 C C2 2 0.0000 0.0000 0.0000 1 ]
agm005139782
AgHo5In2Ir2
data_[Ho10In4Ag2Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 In 1.7800 1.5500 0.9400 Ag 1.9300 1.6000 1.0867 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [11.6983] _cell_length_b [11.6983] _cell_length_c [3.6495] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Ho5In2AgIr2] _chemical_formula_sum '[Ho10 In4 Ag2 Ir4]' _cell_volume [499.4298] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0744 0.7969 0.5000 1 Ho Ho1 2 0.0000 0.5000 0.5000 1 In In2 4 0.1744 0.3256 0.0000 1 Ag Ag3 2 0.0000 0.0000 0.0000 1 Ir Ir4 4 0.1340 0.6340 0.0000 1 ]
agm002867063
InMo2Nb
data_[Nb4In4Mo8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.4333] _cell_length_b [7.4333] _cell_length_c [5.6060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [NbInMo2] _chemical_formula_sum '[Nb4 In4 Mo8]' _cell_volume [309.7551] _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 0.5000 1 In In1 4 0.0000 0.0000 0.0000 1 Mo Mo2 8 0.2195 0.2500 0.6250 1 ]
oqmd-9700097
FeLa5Pb3
data_[La10Fe2Pb6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Fe 1.8300 1.4000 0.8525 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.7642] _cell_length_b [9.7642] _cell_length_c [6.8964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [La5FePb3] _chemical_formula_sum '[La10 Fe2 Pb6]' _cell_volume [569.4171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.2286 0.2500 1 La La1 4 0.3333 0.6667 0.5000 1 Fe Fe2 2 0.0000 0.0000 0.0000 1 Pb Pb3 6 0.0000 0.4057 0.7500 1 ]
agm001506560
BeCoLi2Rb
data_[Rb1Li2Be1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9679] _cell_length_b [4.9679] _cell_length_c [6.1234] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbLi2BeCo] _chemical_formula_sum '[Rb1 Li2 Be1 Co1]' _cell_volume [151.1240] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.5000 1 Li Li1 2 0.0000 0.5000 0.0000 1 Be Be2 1 0.5000 0.5000 0.5000 1 Co Co3 1 0.0000 0.0000 0.0000 1 ]
agm005938331
I8Mn2Rh
data_[Mn4Rh2I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [14.4672] _cell_length_b [9.1417] _cell_length_c [6.9377] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3532] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Mn2RhI8] _chemical_formula_sum '[Mn4 Rh2 I16]' _cell_volume [917.5286] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.1624 0.0000 0.4220 1 Rh Rh1 2 0.0000 0.0000 0.0000 1 I I2 8 0.0709 0.2107 0.2324 1 I I3 4 0.1607 0.5000 0.6170 1 I I4 4 0.1635 0.0000 0.8061 1 ]
agm003357605
Ac3B2O8
data_[Ac9B6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3017] _cell_length_b [5.3017] _cell_length_c [20.1789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ac3(BO4)2] _chemical_formula_sum '[Ac9 B6 O24]' _cell_volume [491.2044] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 6 0.0000 0.0000 0.2131 1 Ac Ac1 3 0.0000 0.0000 0.0000 1 B B2 6 0.0000 0.0000 0.4098 1 O O3 18 0.0246 0.5123 0.2338 1 O O4 6 0.0000 0.0000 0.3351 1 ]
agm004827902
LiS4Tm2U
data_[Li1Tm2U1S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tm 1.2500 1.7500 1.0950 U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6701] _cell_length_b [3.8174] _cell_length_c [6.6937] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1441] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [LiTm2US4] _chemical_formula_sum '[Li1 Tm2 U1 S4]' _cell_volume [161.0133] _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 0.5000 0.5000 1 Tm Tm1 1 0.5000 0.0000 0.5000 1 Tm Tm2 1 0.5000 0.5000 0.0000 1 U U3 1 0.0000 0.0000 0.0000 1 S S4 2 0.2494 0.0000 0.7451 1 S S5 2 0.2523 0.5000 0.2580 1 ]
agm005724101
La3Pb2Tl
data_[La6Tl2Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.2525] _cell_length_b [15.7486] _cell_length_c [4.5771] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [La3TlPb2] _chemical_formula_sum '[La6 Tl2 Pb4]' _cell_volume [378.6111] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.1674 0.5000 1 La La1 2 0.0000 0.5000 0.5000 1 Tl Tl2 2 0.0000 0.0000 0.0000 1 Pb Pb3 4 0.0000 0.3359 0.0000 1 ]
oqmd-5967349
BaCsSb
data_[Cs4Ba4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.9233] _cell_length_b [5.8719] _cell_length_c [10.1760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CsBaSb] _chemical_formula_sum '[Cs4 Ba4 Sb4]' _cell_volume [592.9470] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0135 0.2500 0.3289 1 Ba Ba1 4 0.1505 0.2500 0.9169 1 Sb Sb2 4 0.2032 0.7500 0.1022 1 ]
agm2000062968
ClRuS
data_[Ru2S2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [3.6116] _cell_length_b [4.6100] _cell_length_c [19.9288] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [RuSCl] _chemical_formula_sum '[Ru2 S2 Cl2]' _cell_volume [331.8001] _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 [ Ru Ru0 2 0.3382 0.7500 0.4640 1 S S1 2 0.1690 0.2500 0.4639 1 Cl Cl2 2 0.1869 0.2500 0.6237 1 ]
agm004176657
CdCo2Re
data_[Cd1Co2Re1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Co 1.8800 1.3500 0.7683 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [2.7203] _cell_length_b [2.7203] _cell_length_c [7.6130] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CdCo2Re] _chemical_formula_sum '[Cd1 Co2 Re1]' _cell_volume [56.3352] _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 0.7655 1 Co Co1 1 0.0000 0.0000 0.0362 1 Co Co2 1 0.5000 0.5000 0.2386 1 Re Re3 1 0.0000 0.0000 0.4598 1 ]
oqmd-4534695
AuIrLiSe3
data_[Li4Ir4Au4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.6338] _cell_length_b [13.8242] _cell_length_c [9.8740] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [LiIrAuSe3] _chemical_formula_sum '[Li4 Ir4 Au4 Se12]' _cell_volume [496.0234] _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 0.2960 0.2500 1 Ir Ir1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.3481 0.7500 1 Se Se3 8 0.0000 0.3731 0.5061 1 Se Se4 4 0.0000 0.0514 0.7500 1 ]
agm005979330
Cd4CeSc2
data_[Ce1Sc2Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0654] _cell_length_b [5.0654] _cell_length_c [7.1650] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ce(ScCd2)2] _chemical_formula_sum '[Ce1 Sc2 Cd4]' _cell_volume [183.8440] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 1 0.5000 0.5000 0.0000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 Sc Sc2 1 0.5000 0.5000 0.5000 1 Cd Cd3 4 0.0000 0.5000 0.2796 1 ]
agm003640960
Cd4Nd5Sn
data_[Nd5Cd4Sn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8177] _cell_length_b [3.8177] _cell_length_c [19.7324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Nd5Cd4Sn] _chemical_formula_sum '[Nd5 Cd4 Sn1]' _cell_volume [287.5994] _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 [ Nd Nd0 2 0.5000 0.5000 0.1016 1 Nd Nd1 2 0.5000 0.5000 0.3009 1 Nd Nd2 1 0.5000 0.5000 0.5000 1 Cd Cd3 2 0.0000 0.0000 0.2046 1 Cd Cd4 2 0.0000 0.0000 0.4001 1 Sn Sn5 1 0.0000 0.0000 0.0000 1 ]
agm006085030
CdHg5Tl6
data_[Tl12Cd2Hg10] 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 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [5.0304] _cell_length_b [16.0527] _cell_length_c [8.5370] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Tl6CdHg5] _chemical_formula_sum '[Tl12 Cd2 Hg10]' _cell_volume [689.3741] _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 8 0.0000 0.1670 0.2478 1 Tl Tl1 4 0.0000 0.5000 0.2529 1 Cd Cd2 2 0.0000 0.0000 0.0000 1 Hg Hg3 4 0.0000 0.3331 0.5000 1 Hg Hg4 4 0.0000 0.3377 0.0000 1 Hg Hg5 2 0.0000 0.0000 0.5000 1 ]
agm001407173
AcAlPbPm
data_[Ac4Pm4Al4Pb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Pm 1.1300 1.8500 1.1100 Al 1.6100 1.2500 0.6750 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.9156] _cell_length_b [7.9156] _cell_length_c [7.9156] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AcPmAlPb] _chemical_formula_sum '[Ac4 Pm4 Al4 Pb4]' _cell_volume [495.9730] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.0000 0.0000 0.5000 1 Pm Pm1 4 0.0000 0.0000 0.0000 1 Al Al2 4 0.2500 0.2500 0.7500 1 Pb Pb3 4 0.2500 0.2500 0.2500 1 ]
agm002643620
BeHfMg2
data_[Hf4Mg8Be4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.6513] _cell_length_b [6.6513] _cell_length_c [6.6513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfMg2Be] _chemical_formula_sum '[Hf4 Mg8 Be4]' _cell_volume [294.2458] _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 0.5000 1 Mg Mg1 8 0.2500 0.2500 0.2500 1 Be Be2 4 0.0000 0.0000 0.0000 1 ]
agm005964313
C3TbTh5
data_[Tb4Th20C12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Th 1.3000 1.8000 1.0800 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [11.4567] _cell_length_b [8.8611] _cell_length_c [9.5354] _cell_angle_alpha [90.0000] _cell_angle_beta [117.6161] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TbTh5C3] _chemical_formula_sum '[Tb4 Th20 C12]' _cell_volume [857.7396] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0981 0.0000 0.3046 1 Th Th1 8 0.1655 0.2074 0.6656 1 Th Th2 4 0.0000 0.2910 0.0000 1 Th Th3 4 0.0685 0.5000 0.3602 1 Th Th4 4 0.2357 0.0000 0.0322 1 C C5 4 0.1662 0.5000 0.6633 1 C C6 4 0.1680 0.5000 0.1671 1 C C7 2 0.0000 0.0000 0.0000 1 C C8 2 0.0000 0.0000 0.5000 1 ]
agm004628199
CuNa2Se6Y3
data_[Na4Y6Cu2Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1287] _cell_length_b [12.3803] _cell_length_c [7.0626] _cell_angle_alpha [90.0000] _cell_angle_beta [108.7267] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na2Y3CuSe6] _chemical_formula_sum '[Na4 Y6 Cu2 Se12]' _cell_volume [590.3147] _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 0.3330 0.0000 1 Y Y1 4 0.0000 0.1671 0.5000 1 Y Y2 2 0.0000 0.5000 0.5000 1 Cu Cu3 2 0.0000 0.0000 0.0000 1 Se Se4 8 0.2485 0.6623 0.7417 1 Se Se5 4 0.2338 0.0000 0.7474 1 ]
agm001188044
PaReZn4
data_[Pa4Zn16Re4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3054] _cell_length_b [7.3054] _cell_length_c [7.3054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaZn4Re] _chemical_formula_sum '[Pa4 Zn16 Re4]' _cell_volume [389.8854] _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 [ Pa Pa0 4 0.2500 0.2500 0.2500 1 Zn Zn1 16 0.1262 0.3738 0.8738 1 Re Re2 4 0.0000 0.0000 0.0000 1 ]
agm005618135
Bi3HgPd2
data_[Hg2Bi6Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Bi 2.0200 1.6000 1.0350 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmc2_1] _cell_length_a [4.4110] _cell_length_b [8.8329] _cell_length_c [7.5453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [26] _chemical_formula_structural [HgBi3Pd2] _chemical_formula_sum '[Hg2 Bi6 Pd4]' _cell_volume [293.9767] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.5000 0.4089 0.5142 1 Bi Bi1 2 0.0000 0.1006 0.4918 1 Bi Bi2 2 0.0000 0.3395 0.8585 1 Bi Bi3 2 0.5000 0.1738 0.1332 1 Pd Pd4 2 0.0000 0.3520 0.2511 1 Pd Pd5 2 0.5000 0.1387 0.7512 1 ]
agm003775636
NiRhZr6
data_[Zr12Ni2Rh2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0261] _cell_length_b [10.8985] _cell_length_c [5.9625] _cell_angle_alpha [90.0000] _cell_angle_beta [118.9658] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zr6NiRh] _chemical_formula_sum '[Zr12 Ni2 Rh2]' _cell_volume [342.6100] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 8 0.2381 0.2035 0.2452 1 Zr Zr1 4 0.2427 0.0000 0.7606 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 Rh Rh3 2 0.0000 0.5000 0.5000 1 ]
agm002570190
CrPPt3
data_[Cr1P1Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 P 2.1900 1.0000 0.5500 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5764] _cell_length_b [4.5764] _cell_length_c [4.5764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrPPt3] _chemical_formula_sum '[Cr1 P1 Pt3]' _cell_volume [95.8434] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.0000 0.0000 1 P P1 1 0.5000 0.5000 0.5000 1 Pt Pt2 3 0.0000 0.0000 0.5000 1 ]
agm001383455
LiLuPmSm
data_[Li4Pm4Sm4Lu4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Pm 1.1300 1.8500 1.1100 Sm 1.1700 1.8500 1.2290 Lu 1.2700 1.7500 1.0010 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.7989] _cell_length_b [7.7989] _cell_length_c [7.7989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiPmSmLu] _chemical_formula_sum '[Li4 Pm4 Sm4 Lu4]' _cell_volume [474.3464] _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 Pm Pm1 4 0.2500 0.2500 0.2500 1 Sm Sm2 4 0.2500 0.2500 0.7500 1 Lu Lu3 4 0.0000 0.0000 0.5000 1 ]
agm001294345
BeCoMnTi
data_[Ti4Mn4Be4Co4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Mn 1.5500 1.4000 0.6483 Be 1.5700 1.0500 0.5900 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.6690] _cell_length_b [5.6690] _cell_length_c [5.6690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TiMnBeCo] _chemical_formula_sum '[Ti4 Mn4 Be4 Co4]' _cell_volume [182.1893] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.2500 0.2500 0.7500 1 Mn Mn1 4 0.0000 0.0000 0.0000 1 Be Be2 4 0.2500 0.2500 0.2500 1 Co Co3 4 0.0000 0.0000 0.5000 1 ]
agm004850953
Dy2PrS4Sr
data_[Sr1Pr1Dy2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pr 1.1300 1.8500 1.0600 Dy 1.2200 1.7500 1.1310 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.9928] _cell_length_b [4.0017] _cell_length_c [7.0216] _cell_angle_alpha [90.0000] _cell_angle_beta [108.9711] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [SrPr(DyS2)2] _chemical_formula_sum '[Sr1 Pr1 Dy2 S4]' _cell_volume [185.8102] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.0000 0.5000 1 Pr Pr1 1 0.0000 0.5000 0.5000 1 Dy Dy2 1 0.0000 0.0000 0.0000 1 Dy Dy3 1 0.5000 0.5000 0.0000 1 S S4 2 0.2425 0.5000 0.2301 1 S S5 2 0.2561 0.0000 0.7686 1 ]
agm004467550
BSn
data_[Sn6B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [10.8220] _cell_length_b [3.8250] _cell_length_c [5.3356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [SnB] _chemical_formula_sum '[Sn6 B6]' _cell_volume [220.8641] _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 [ Sn Sn0 4 0.1845 0.1406 0.2070 1 Sn Sn1 2 0.0000 0.5197 0.6426 1 B B2 4 0.1948 0.3649 0.7800 1 B B3 2 0.0000 0.0044 0.3854 1 ]
agm004911217
F8Na2TlU
data_[Na2U1Tl1F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 U 1.3800 1.7500 0.9913 Tl 1.6200 1.9000 1.3325 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0701] _cell_length_b [5.7503] _cell_length_c [8.4002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Na2UTlF8] _chemical_formula_sum '[Na2 U1 Tl1 F8]' _cell_volume [196.5980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.5000 0.5000 0.2837 1 U U1 1 0.0000 0.0000 0.0000 1 Tl Tl2 1 0.0000 0.0000 0.5000 1 F F3 4 0.0000 0.2402 0.1953 1 F F4 2 0.5000 0.2083 0.0000 1 F F5 2 0.5000 0.2607 0.5000 1 ]
agm004362776
CrK2Sc
data_[K2Sc1Cr1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sc 1.3600 1.6000 0.8850 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.3800] _cell_length_b [3.3800] _cell_length_c [12.4114] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [K2ScCr] _chemical_formula_sum '[K2 Sc1 Cr1]' _cell_volume [141.7934] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.2703 1 Sc Sc1 1 0.5000 0.5000 0.0000 1 Cr Cr2 1 0.5000 0.5000 0.5000 1 ]
agm2000079976
Nb3P2Se3
data_[Nb3P2Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [3.2051] _cell_length_b [10.2721] _cell_length_c [18.8565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [Nb3P2Se3] _chemical_formula_sum '[Nb3 P2 Se3]' _cell_volume [620.8157] _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 [ Nb Nb0 2 0.1874 0.1324 0.4905 1 Nb Nb1 1 0.1956 0.5000 0.5111 1 P P2 1 0.5255 0.5000 0.6175 1 P P3 1 0.6893 0.0000 0.4130 1 Se Se4 2 0.6771 0.3293 0.4490 1 Se Se5 1 0.6860 0.0000 0.5795 1 ]
agm006014717
PuTb8Y6
data_[Tb24Y18Pu3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Pu 1.2800 1.7500 0.9675 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.0345] _cell_length_b [9.0345] _cell_length_c [20.4441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb8Y6Pu] _chemical_formula_sum '[Tb24 Y18 Pu3]' _cell_volume [1445.1293] _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 [ Tb Tb0 18 0.0825 0.5592 0.8061 1 Tb Tb1 6 0.0000 0.0000 0.4237 1 Y Y2 18 0.0644 0.2510 0.7062 1 Pu Pu3 3 0.0000 0.0000 0.0000 1 ]
agm002809807
AlCO2
data_[Al4C4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.8385] _cell_length_b [4.8385] _cell_length_c [7.9577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlCO2] _chemical_formula_sum '[Al4 C4 O8]' _cell_volume [186.3034] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1721 0.2500 0.1250 1 ]
agm2000107797
DyP3Sb2
data_[Dy2Sb4P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pmna] _cell_length_a [5.7550] _cell_length_b [21.1801] _cell_length_c [5.4794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [53] _chemical_formula_structural [DySb2P3] _chemical_formula_sum '[Dy2 Sb4 P6]' _cell_volume [667.8913] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 2 0.0000 0.5000 0.5000 1 Sb Sb1 4 0.0000 0.3541 0.3241 1 P P2 4 0.0000 0.3851 0.7699 1 P P3 2 0.0000 0.5000 0.0000 1 ]
agm002826769
AuFOs2
data_[Os8Au4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [3.8853] _cell_length_b [3.8853] _cell_length_c [17.4334] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Os2AuF] _chemical_formula_sum '[Os8 Au4 F4]' _cell_volume [263.1613] _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 [ Os Os0 8 0.1737 0.2500 0.6250 1 Au Au1 4 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.5000 1 ]
oqmd-6792278
Fe2PdRe
data_[Fe8Re4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Re 1.9000 1.3500 0.7125 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Amm2] _cell_length_a [4.1795] _cell_length_b [5.3328] _cell_length_c [9.3404] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [38] _chemical_formula_structural [Fe2RePd] _chemical_formula_sum '[Fe8 Re4 Pd4]' _cell_volume [208.1811] _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 [ Fe Fe0 4 0.5000 0.2326 0.9224 1 Fe Fe1 2 0.0000 0.0000 0.8422 1 Fe Fe2 2 0.5000 0.0000 0.1584 1 Re Re3 4 0.0000 0.2345 0.0761 1 Pd Pd4 2 0.0000 0.0000 0.3310 1 Pd Pd5 2 0.5000 0.0000 0.6713 1 ]
agm002717266
OPbTc2
data_[Tc8Pb4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tc 1.9000 1.3500 0.7417 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.3214] _cell_length_b [6.3214] _cell_length_c [6.3214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tc2PbO] _chemical_formula_sum '[Tc8 Pb4 O4]' _cell_volume [252.6029] _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 8 0.2500 0.2500 0.2500 1 Pb Pb1 4 0.0000 0.0000 0.5000 1 O O2 4 0.0000 0.0000 0.0000 1 ]
oqmd-3282478
PaReRu
data_[Pa4Re4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2726] _cell_length_b [6.2726] _cell_length_c [6.2726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [PaReRu] _chemical_formula_sum '[Pa4 Re4 Ru4]' _cell_volume [246.7998] _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 [ Pa Pa0 4 0.0000 0.0000 0.0000 1 Re Re1 4 0.2500 0.2500 0.7500 1 Ru Ru2 4 0.2500 0.2500 0.2500 1 ]
mp-754494
BaBr5La
data_[Ba2La2Br10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 La 1.1000 1.9500 1.1720 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.3517] _cell_length_b [4.6925] _cell_length_c [13.8357] _cell_angle_alpha [90.0000] _cell_angle_beta [91.4114] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaLaBr5] _chemical_formula_sum '[Ba2 La2 Br10]' _cell_volume [542.0601] _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 0.0621 0.7500 0.8450 1 La La1 2 0.4321 0.2500 0.6524 1 Br Br2 2 0.0780 0.2500 0.6617 1 Br Br3 2 0.1589 0.7500 0.0742 1 Br Br4 2 0.3242 0.7500 0.5175 1 Br Br5 2 0.3622 0.2500 0.8592 1 Br Br6 2 0.3631 0.2500 0.2865 1 ]
agm004298672
AsCa2W
data_[Ca4As2W2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.5112] _cell_length_b [2.9984] _cell_length_c [6.4972] _cell_angle_alpha [90.0000] _cell_angle_beta [97.2964] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ca2AsW] _chemical_formula_sum '[Ca4 As2 W2]' _cell_volume [183.7892] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2462 0.5000 0.7497 1 As As1 2 0.0000 0.0000 0.5000 1 W W2 2 0.0000 0.5000 0.0000 1 ]
agm003701975
Sc7Tb12Y
data_[Tb36Y3Sc21] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.6909] _cell_length_b [14.6909] _cell_length_c [9.5628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Tb12YSc7] _chemical_formula_sum '[Tb36 Y3 Sc21]' _cell_volume [1787.3603] _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 [ Tb Tb0 18 0.0382 0.2561 0.5818 1 Tb Tb1 18 0.0405 0.1916 0.2567 1 Y Y2 3 0.0000 0.0000 0.0000 1 Sc Sc3 18 0.0727 0.2464 0.9308 1 Sc Sc4 3 0.0000 0.0000 0.5000 1 ]
agm001491952
CoRuTc2Y
data_[Y1Co1Tc2Ru1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Co 1.8800 1.3500 0.7683 Tc 1.9000 1.3500 0.7417 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.4537] _cell_length_b [4.4537] _cell_length_c [4.6049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YCoTc2Ru] _chemical_formula_sum '[Y1 Co1 Tc2 Ru1]' _cell_volume [91.3406] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1 Co Co1 1 0.0000 0.0000 0.0000 1 Tc Tc2 2 0.0000 0.5000 0.0000 1 Ru Ru3 1 0.0000 0.0000 0.5000 1 ]
agm005858025
Er7PrSm2
data_[Pr1Sm2Er7] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Sm 1.1700 1.8500 1.2290 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1400] _cell_length_b [7.1093] _cell_length_c [7.9213] _cell_angle_alpha [77.2670] _cell_angle_beta [75.1295] _cell_angle_gamma [73.3483] _symmetry_Int_Tables_number [2] _chemical_formula_structural [PrSm2Er7] _chemical_formula_sum '[Pr1 Sm2 Er7]' _cell_volume [316.1263] _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 0.0000 0.0000 0.0000 1 Sm Sm1 2 0.2001 0.3003 0.5999 1 Er Er2 2 0.2007 0.7993 0.6000 1 Er Er3 2 0.3995 0.1006 0.1998 1 Er Er4 2 0.4013 0.5992 0.2000 1 Er Er5 1 0.0000 0.5000 0.0000 1 ]
agm001190697
Er3Sc
data_[Er3Sc1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Sc 1.3600 1.6000 0.8850 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.8731] _cell_length_b [4.8731] _cell_length_c [4.8731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Er3Sc] _chemical_formula_sum '[Er3 Sc1]' _cell_volume [115.7194] _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 [ Er Er0 3 0.0000 0.5000 0.5000 1 Sc Sc1 1 0.0000 0.0000 0.0000 1 ]
oqmd-6813549
CdLi2Pd2ScSn2
data_[Li2Sc1Cd1Sn2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Cd 1.6900 1.5500 1.0900 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.6540] _cell_length_b [4.6540] _cell_length_c [6.5348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [Li2ScCd(SnPd)2] _chemical_formula_sum '[Li2 Sc1 Cd1 Sn2 Pd2]' _cell_volume [141.5430] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0000 0.5000 0.7616 1 Sc Sc1 1 0.5000 0.5000 0.5000 1 Cd Cd2 1 0.0000 0.0000 0.0000 1 Sn Sn3 1 0.0000 0.0000 0.5000 1 Sn Sn4 1 0.5000 0.5000 0.0000 1 Pd Pd5 2 0.0000 0.5000 0.2643 1 ]
agm004522216
Ir3La2MnSi4
data_[La2Mn1Si4Ir3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P-4m2] _cell_length_a [4.1999] _cell_length_b [4.1999] _cell_length_c [10.1014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [115] _chemical_formula_structural [La2MnSi4Ir3] _chemical_formula_sum '[La2 Mn1 Si4 Ir3]' _cell_volume [178.1830] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.7545 1 Mn Mn1 1 0.5000 0.5000 0.5000 1 Si Si2 2 0.0000 0.5000 0.3706 1 Si Si3 1 0.0000 0.0000 0.0000 1 Si Si4 1 0.5000 0.5000 0.0000 1 Ir Ir5 2 0.0000 0.5000 0.1240 1 Ir Ir6 1 0.0000 0.0000 0.5000 1 ]
agm2000130030
CrTc6
data_[Cr1Tc6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Tc 1.9000 1.3500 0.7417 ] _symmetry_space_group_name_H-M [P2/m] _cell_length_a [6.6826] _cell_length_b [15.0000] _cell_length_c [6.6866] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7939] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [10] _chemical_formula_structural [CrTc6] _chemical_formula_sum '[Cr1 Tc6]' _cell_volume [592.9260] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.0000 0.5000 0.0000 1 Tc Tc1 2 0.1769 0.5000 0.4349 1 Tc Tc2 2 0.2522 0.5000 0.8608 1 Tc Tc3 2 0.4404 0.5000 0.2691 1 ]
agm2000037675
AsBi
data_[Bi4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [17.7304] _cell_length_b [7.1992] _cell_length_c [7.4157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [BiAs] _chemical_formula_sum '[Bi4 As4]' _cell_volume [946.5708] _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 [ Bi Bi0 2 0.4911 0.2290 0.7652 1 Bi Bi1 2 0.5835 0.1302 0.1667 1 As As2 2 0.4298 0.1353 0.1763 1 As As3 2 0.4943 0.3490 0.3919 1 ]
agm003861103
ClCoFe
data_[Fe1Co1Cl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3m1] _cell_length_a [3.0705] _cell_length_b [3.0705] _cell_length_c [5.4890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [156] _chemical_formula_structural [FeCoCl] _chemical_formula_sum '[Fe1 Co1 Cl1]' _cell_volume [44.8185] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.6667 0.3333 0.6485 1 Co Co1 1 0.3333 0.6667 0.3703 1 Cl Cl2 1 0.0000 0.0000 0.9812 1 ]
agm001603117
AlBrFSb2
data_[Al1Sb2Br1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Sb 2.0500 1.4500 0.8300 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.2647] _cell_length_b [5.2647] _cell_length_c [5.0565] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AlSb2BrF] _chemical_formula_sum '[Al1 Sb2 Br1 F1]' _cell_volume [140.1526] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Sb Sb1 2 0.0000 0.5000 0.0000 1 Br Br2 1 0.0000 0.0000 0.5000 1 F F3 1 0.5000 0.5000 0.5000 1 ]
agm002636385
As2LaSb
data_[La4Sb4As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sb 2.0500 1.4500 0.8300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3657] _cell_length_b [7.3657] _cell_length_c [7.3657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LaSbAs2] _chemical_formula_sum '[La4 Sb4 As8]' _cell_volume [399.6104] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 As As2 8 0.2500 0.2500 0.2500 1 ]
agm003361351
Dy5Er4Ho2
data_[Dy10Ho4Er8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Ho 1.2300 1.7500 1.0410 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.4637] _cell_length_b [8.9202] _cell_length_c [23.0027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Dy5(HoEr2)2] _chemical_formula_sum '[Dy10 Ho4 Er8]' _cell_volume [710.7149] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Dy Dy0 8 0.0000 0.1982 0.1444 1 Dy Dy1 2 0.0000 0.5000 0.5000 1 Ho Ho2 4 0.0000 0.0000 0.2688 1 Er Er3 4 0.0000 0.0000 0.4030 1 Er Er4 4 0.0000 0.3107 0.0000 1 ]
agm004677777
Ac3As2Pd9Sn
data_[Ac3Sn1As2Pd9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [6.6050] _cell_length_b [6.6050] _cell_length_c [9.2791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ac3SnAs2Pd9] _chemical_formula_sum '[Ac3 Sn1 As2 Pd9]' _cell_volume [350.5788] _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 0.6841 1 Ac Ac1 1 0.0000 0.0000 0.0000 1 Sn Sn2 1 0.0000 0.0000 0.5000 1 As As3 2 0.3333 0.6667 0.1691 1 Pd Pd4 6 0.1457 0.2915 0.2806 1 Pd Pd5 3 0.0000 0.5000 0.0000 1 ]
agm004588045
CrLi2N6Nb2
data_[Li4Nb4Cr2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.2418] _cell_length_b [9.0477] _cell_length_c [5.3763] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0656] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2Nb2CrN6] _chemical_formula_sum '[Li4 Nb4 Cr2 N12]' _cell_volume [243.7507] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.1606 0.0000 1 Nb Nb1 4 0.0000 0.3319 0.5000 1 Cr Cr2 2 0.0000 0.0000 0.5000 1 N N3 8 0.2220 0.1640 0.7152 1 N N4 4 0.2408 0.0000 0.2926 1 ]
agm004938708
AuK2SnTl6
data_[K12Tl36Sn6Au6] 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 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.3686] _cell_length_b [8.3686] _cell_length_c [37.1438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [K2Tl6SnAu] _chemical_formula_sum '[K12 Tl36 Sn6 Au6]' _cell_volume [2252.7937] _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 [ K K0 6 0.0000 0.0000 0.1480 1 K K1 6 0.0000 0.0000 0.2909 1 Tl Tl2 18 0.0232 0.5116 0.1164 1 Tl Tl3 18 0.0755 0.5378 0.7276 1 Sn Sn4 6 0.0000 0.0000 0.3855 1 Au Au5 3 -0.0000 -0.0000 0.5000 1 Au Au6 3 0.0000 0.0000 0.0000 1 ]
agm004247279
IrMn2Ni
data_[Mn4Ni2Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I-4m2] _cell_length_a [3.6931] _cell_length_b [3.6931] _cell_length_c [7.4139] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [119] _chemical_formula_structural [Mn2NiIr] _chemical_formula_sum '[Mn4 Ni2 Ir2]' _cell_volume [101.1171] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.0000 0.5000 0.7500 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 Ir Ir3 2 0.0000 0.5000 0.2500 1 ]
agm001647591
CoInNaZn2
data_[Na1Zn2In1Co1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6993] _cell_length_b [4.6993] _cell_length_c [4.8610] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NaZn2InCo] _chemical_formula_sum '[Na1 Zn2 In1 Co1]' _cell_volume [107.3489] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1 Zn Zn1 2 0.0000 0.5000 0.0000 1 In In2 1 0.0000 0.0000 0.5000 1 Co Co3 1 0.0000 0.0000 0.0000 1 ]
agm001711514
BiI2LiSb
data_[Li1Bi1Sb1I2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 Sb 2.0500 1.4500 0.8300 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [6.3460] _cell_length_b [6.3460] _cell_length_c [5.8783] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiBiSbI2] _chemical_formula_sum '[Li1 Bi1 Sb1 I2]' _cell_volume [236.7262] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.0000 1 Sb Sb2 1 0.0000 0.0000 0.5000 1 I I3 2 0.0000 0.5000 0.0000 1 ]
oqmd-3965960
FePdSn2V2
data_[V8Fe4Sn8Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Fe 1.8300 1.4000 0.8525 Sn 1.9600 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.9931] _cell_length_b [5.9931] _cell_length_c [11.7859] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [V2FeSn2Pd] _chemical_formula_sum '[V8 Fe4 Sn8 Pd4]' _cell_volume [423.3125] _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 0.2261 0.7500 0.1250 1 Fe Fe1 4 0.0000 0.0000 0.0000 1 Sn Sn2 8 0.2410 0.2500 0.1250 1 Pd Pd3 4 0.0000 0.0000 0.5000 1 ]
agm001973526
AlNPa2
data_[Pa6Al3N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.3119] _cell_length_b [3.3119] _cell_length_c [24.1625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pa2AlN] _chemical_formula_sum '[Pa6 Al3 N3]' _cell_volume [229.5277] _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 [ Pa Pa0 6 0.0000 0.0000 0.2292 1 Al Al1 3 0.0000 0.0000 0.0000 1 N N2 3 -0.0000 -0.0000 0.5000 1 ]
agm002882779
S2TaZr
data_[Zr4Ta4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ta 1.5000 1.4500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.7230] _cell_length_b [4.7230] _cell_length_c [14.7313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [ZrTaS2] _chemical_formula_sum '[Zr4 Ta4 S8]' _cell_volume [328.6040] _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 0.0000 0.0000 0.5000 1 Ta Ta1 4 0.0000 0.0000 0.0000 1 S S2 8 0.2212 0.2500 0.1250 1 ]
agm002985619
Ba2K2V
data_[K4Ba4V2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [8.9034] _cell_length_b [8.9034] _cell_length_c [7.5760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [K2Ba2V] _chemical_formula_sum '[K4 Ba4 V2]' _cell_volume [600.5515] _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 0.1765 0.6765 0.5000 1 Ba Ba1 4 0.1705 0.3295 0.0000 1 V V2 2 0.0000 0.0000 0.0000 1 ]
agm002790732
AlCdV2
data_[Al4V8Cd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [7.1606] _cell_length_b [7.1606] _cell_length_c [5.2868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [AlV2Cd] _chemical_formula_sum '[Al4 V8 Cd4]' _cell_volume [271.0788] _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 [ Al Al0 4 0.0000 0.0000 0.5000 1 V V1 8 0.2395 0.2500 0.6250 1 Cd Cd2 4 0.0000 0.0000 0.0000 1 ]
agm002883517
Br2FeS
data_[Fe4S4Br8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.5601] _cell_length_b [6.5601] _cell_length_c [8.8430] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [FeSBr2] _chemical_formula_sum '[Fe4 S4 Br8]' _cell_volume [380.5565] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 Br Br2 8 0.1751 0.2500 0.1250 1 ]
mp-1199979
B12H12MgO6
data_[Mg2B24H24O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1084] _cell_length_b [10.9386] _cell_length_c [9.4440] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5767] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MgB12(H2O)6] _chemical_formula_sum '[Mg2 B24 H24 O12]' _cell_volume [837.5901] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.5000 0.0000 0.5000 1 B B1 4 0.0216 0.6564 0.5215 1 B B2 4 0.0294 0.5417 0.6753 1 B B3 4 0.1035 0.5778 0.3737 1 B B4 4 0.1168 0.0931 0.1047 1 B B5 4 0.1731 0.0663 0.9290 1 B B6 4 0.1893 0.5566 0.5515 1 H H7 4 0.0227 0.7378 0.0513 1 H H8 4 0.0371 0.5832 0.7919 1 H H9 4 0.1753 0.6405 0.2896 1 H H10 4 0.1948 0.1559 0.1861 1 H H11 4 0.2750 0.1239 0.8680 1 H H12 4 0.3237 0.5932 0.5822 1 O O13 4 0.3020 0.1007 0.5371 1 O O14 4 0.3815 0.6450 0.9234 1 O O15 4 0.4958 0.5723 0.1935 1 ]
agm005490697
As3Pt5
data_[As6Pt10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.9561] _cell_length_b [8.9832] _cell_length_c [4.2508] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [As3Pt5] _chemical_formula_sum '[As6 Pt10]' _cell_volume [265.6285] _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 [ As As0 4 0.0000 0.1920 0.5000 1 As As1 2 0.0000 0.5000 0.0000 1 Pt Pt2 4 0.2115 0.5000 0.5000 1 Pt Pt3 4 0.2500 0.2500 0.0000 1 Pt Pt4 2 0.0000 0.0000 0.0000 1 ]
agm001462155
BeCPb2Sc
data_[Sc1Be1Pb2C1] 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 Pb 2.3300 1.8000 1.1225 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.9861] _cell_length_b [4.9861] _cell_length_c [4.3575] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScBePb2C] _chemical_formula_sum '[Sc1 Be1 Pb2 C1]' _cell_volume [108.3340] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.5000 1 Be Be1 1 0.5000 0.5000 0.5000 1 Pb Pb2 2 0.0000 0.5000 0.0000 1 C C3 1 0.0000 0.0000 0.0000 1 ]
agm003407602
Os2Pa2Sn
data_[Pa4Sn2Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Sn 1.9600 1.4500 0.8300 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.6718] _cell_length_b [7.6718] _cell_length_c [3.6076] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Pa2SnOs2] _chemical_formula_sum '[Pa4 Sn2 Os4]' _cell_volume [212.3307] _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 [ Pa Pa0 4 0.1670 0.6670 0.5000 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 Os Os2 4 0.1360 0.3640 0.0000 1 ]
agm004490130
H2Nd2Sn3Th4
data_[Nd4Th8Sn6H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Th 1.3000 1.8000 1.0800 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.7474] _cell_length_b [4.7474] _cell_length_c [26.6434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Nd2Th4Sn3H2] _chemical_formula_sum '[Nd4 Th8 Sn6 H4]' _cell_volume [600.4825] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.2966 1 Th Th1 8 0.0000 0.5000 0.0830 1 Sn Sn2 4 0.0000 0.0000 0.1748 1 Sn Sn3 2 0.0000 0.0000 0.0000 1 H H4 4 0.0000 0.0000 0.4305 1 ]
agm004144655
Al2CdCl
data_[Al4Cd2Cl2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.0949] _cell_length_b [5.5436] _cell_length_c [9.4437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Al2CdCl] _chemical_formula_sum '[Al4 Cd2 Cl2]' _cell_volume [162.0282] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 4 0.0000 0.0000 0.2718 1 Cd Cd1 2 0.0000 0.5000 0.0000 1 Cl Cl2 2 0.0000 0.5000 0.5000 1 ]
agm001342343
AuBeCuPd
data_[Be4Cu4Pd4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.9909] _cell_length_b [5.9909] _cell_length_c [5.9909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeCuPdAu] _chemical_formula_sum '[Be4 Cu4 Pd4 Au4]' _cell_volume [215.0161] _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 [ Be Be0 4 0.2500 0.2500 0.7500 1 Cu Cu1 4 0.2500 0.2500 0.2500 1 Pd Pd2 4 0.0000 0.0000 0.0000 1 Au Au3 4 0.0000 0.0000 0.5000 1 ]
agm001669482
FInSe2Ti
data_[Ti1In1Se2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 In 1.7800 1.5500 0.9400 Se 2.5500 1.1500 1.0133 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0836] _cell_length_b [5.0836] _cell_length_c [3.9347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiInSe2F] _chemical_formula_sum '[Ti1 In1 Se2 F1]' _cell_volume [101.6857] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1 In In1 1 0.5000 0.5000 0.5000 1 Se Se2 2 0.0000 0.5000 0.0000 1 F F3 1 0.0000 0.0000 0.5000 1 ]
agm002375807
Ag2Mg3Yb
data_[Yb1Mg3Ag2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.8774] _cell_length_b [5.8774] _cell_length_c [4.6067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YbMg3Ag2] _chemical_formula_sum '[Yb1 Mg3 Ag2]' _cell_volume [137.8132] _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 [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Mg Mg1 3 0.0000 0.5000 0.5000 1 Ag Ag2 2 0.3333 0.6667 0.0000 1 ]
agm002349538
CoP2Ru2
data_[Co2P4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0048] _cell_length_b [4.0048] _cell_length_c [8.8153] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Co(PRu)2] _chemical_formula_sum '[Co2 P4 Ru4]' _cell_volume [141.3862] _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 [ Co Co0 2 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.3793 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
agm001287579
CaGePrZn
data_[Ca4Pr4Zn4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pr 1.1300 1.8500 1.0600 Zn 1.6500 1.3500 0.8800 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3500] _cell_length_b [7.3500] _cell_length_c [7.3500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CaPrZnGe] _chemical_formula_sum '[Ca4 Pr4 Zn4 Ge4]' _cell_volume [397.0706] _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 0.0000 0.5000 1 Pr Pr1 4 0.0000 0.0000 0.0000 1 Zn Zn2 4 0.2500 0.2500 0.7500 1 Ge Ge3 4 0.2500 0.2500 0.2500 1 ]
agm004430111
La2SbZr
data_[La4Zr2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.6579] _cell_length_b [4.7804] _cell_length_c [10.2605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [La2ZrSb] _chemical_formula_sum '[La4 Zr2 Sb2]' _cell_volume [228.4661] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.2575 1 Zr Zr1 2 0.0000 0.5000 0.0000 1 Sb Sb2 2 0.0000 0.5000 0.5000 1 ]
agm005637386
Ca3Ga9Ru2
data_[Ca6Ga18Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ga 1.8100 1.3000 0.7600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [4.2530] _cell_length_b [9.6597] _cell_length_c [12.6817] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ca3Ga9Ru2] _chemical_formula_sum '[Ca6 Ga18 Ru4]' _cell_volume [520.9969] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.2981 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Ga Ga2 8 0.0000 0.2862 0.1290 1 Ga Ga3 8 0.0000 0.3593 0.3460 1 Ga Ga4 2 0.0000 0.5000 0.0000 1 Ru Ru5 4 0.0000 0.1757 0.5000 1 ]
agm004544139
N2Pa2PdTe2
data_[Pa2Te2Pd1N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pa 1.5000 1.8000 1.0400 Te 2.1000 1.4000 1.2933 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8686] _cell_length_b [3.8686] _cell_length_c [12.6227] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pa2Te2PdN2] _chemical_formula_sum '[Pa2 Te2 Pd1 N2]' _cell_volume [163.6045] _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 [ Pa Pa0 2 0.3333 0.6667 0.8276 1 Te Te1 2 0.0000 0.0000 0.3383 1 Pd Pd2 1 0.0000 0.0000 0.0000 1 N N3 2 0.3333 0.6667 0.1241 1 ]
agm003426943
Pb2Pd3Sr
data_[Sr4Pd12Pb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pd 2.2000 1.4000 0.8462 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [17.0185] _cell_length_b [4.8524] _cell_length_c [7.9002] _cell_angle_alpha [90.0000] _cell_angle_beta [114.6236] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [SrPd3Pb2] _chemical_formula_sum '[Sr4 Pd12 Pb8]' _cell_volume [593.0817] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.1543 0.0000 0.1964 1 Pd Pd1 4 0.0126 0.0000 0.3421 1 Pd Pd2 4 0.1012 0.5000 0.5397 1 Pd Pd3 4 0.1993 0.5000 0.9444 1 Pb Pb4 4 0.0224 0.5000 0.8265 1 Pb Pb5 4 0.1682 0.0000 0.7006 1 ]
agm005632164
Ac2Er3Y8
data_[Ac4Y16Er6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ac 1.1000 1.9500 1.2600 Y 1.2200 1.8000 1.0400 Er 1.2400 1.7500 1.0300 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.2370] _cell_length_b [11.7790] _cell_length_c [6.2435] _cell_angle_alpha [90.0000] _cell_angle_beta [114.0167] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ac2Y8Er3] _chemical_formula_sum '[Ac4 Y16 Er6]' _cell_volume [889.1984] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ac Ac0 4 0.2003 0.5000 0.3532 1 Y Y1 8 0.1634 0.2506 0.6695 1 Y Y2 4 0.0717 0.5000 0.7739 1 Y Y3 4 0.1484 0.0000 0.0447 1 Er Er4 4 0.0000 0.2508 0.0000 1 Er Er5 2 0.0000 0.0000 0.5000 1 ]
agm001446213
BiLiPbTe2
data_[Li1Bi1Te2Pb1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.9869] _cell_length_b [5.9869] _cell_length_c [5.9569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiBiTe2Pb] _chemical_formula_sum '[Li1 Bi1 Te2 Pb1]' _cell_volume [213.5150] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.5000 0.5000 0.5000 1 Bi Bi1 1 0.0000 0.0000 0.5000 1 Te Te2 2 0.0000 0.5000 0.0000 1 Pb Pb3 1 0.0000 0.0000 0.0000 1 ]
agm002344785
MgSiTi
data_[Mg3Ti3Si3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9066] _cell_length_b [6.9066] _cell_length_c [3.6447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [MgTiSi] _chemical_formula_sum '[Mg3 Ti3 Si3]' _cell_volume [150.5654] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 3 0.0000 0.7366 0.0000 1 Ti Ti1 3 0.0000 0.3928 0.5000 1 Si Si2 2 0.3333 0.6667 0.0000 1 Si Si3 1 0.0000 0.0000 0.5000 1 ]
agm001994403
Co2LuMn
data_[Lu3Mn3Co6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0098] _cell_length_b [4.0098] _cell_length_c [13.6206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LuMnCo2] _chemical_formula_sum '[Lu3 Mn3 Co6]' _cell_volume [189.6547] _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 [ Lu Lu0 3 0.0000 0.0000 0.0000 1 Mn Mn1 3 -0.0000 -0.0000 0.5000 1 Co Co2 6 0.0000 0.0000 0.1978 1 ]
agm001928802
OTeU2
data_[U6Te3O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.7545] _cell_length_b [3.7545] _cell_length_c [20.5082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [U2TeO] _chemical_formula_sum '[U6 Te3 O3]' _cell_volume [250.3635] _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 [ U U0 6 0.0000 0.0000 0.2252 1 Te Te1 3 0.0000 0.0000 0.0000 1 O O2 3 -0.0000 -0.0000 0.5000 1 ]