# generated using pymatgen data_Ir2(Se3Cl2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.95504493 _cell_length_b 14.95504493 _cell_length_c 14.95504493 _cell_angle_alpha 130.56412197 _cell_angle_beta 130.56412197 _cell_angle_gamma 72.50651912 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ir2(Se3Cl2)3 _chemical_formula_sum 'Ir8 Se36 Cl24' _cell_volume 1886.45697632 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.62535138 0.15438386 0.74770095 1.0 Ir Ir1 1 0.40668292 0.87765143 0.25229905 1.0 Ir Ir2 1 0.62765143 0.87535138 0.97096752 1.0 Ir Ir3 1 0.90438386 0.65668292 0.02903248 1.0 Ir Ir4 1 0.12464862 0.09561614 0.75229905 1.0 Ir Ir5 1 0.34331708 0.37234857 0.24770095 1.0 Ir Ir6 1 0.12234857 0.37464862 0.52903248 1.0 Ir Ir7 1 0.84561614 0.59331708 0.47096752 1.0 Se Se8 1 0.69215802 0.13005394 0.62539984 1.0 Se Se9 1 0.50465410 0.06675818 0.37460016 1.0 Se Se10 1 0.81675818 0.94215802 0.06210509 1.0 Se Se11 1 0.88005394 0.75465410 0.93789491 1.0 Se Se12 1 0.05784198 0.11994606 0.87460016 1.0 Se Se13 1 0.24534590 0.18324182 0.12539984 1.0 Se Se14 1 0.93324182 0.30784198 0.43789491 1.0 Se Se15 1 0.86994606 0.49534590 0.56210509 1.0 Se Se16 1 0.74819697 0.93988362 0.52405607 1.0 Se Se17 1 0.41582655 0.22414091 0.47594393 1.0 Se Se18 1 0.97414091 -0.00180303 0.30831435 1.0 Se Se19 1 0.68988362 0.66582655 0.69168565 1.0 Se Se20 1 0.00180303 0.31011638 0.97594393 1.0 Se Se21 1 0.33417345 0.02585909 0.02405607 1.0 Se Se22 1 0.77585909 0.25180303 0.19168565 1.0 Se Se23 1 0.06011638 0.58417345 0.80831435 1.0 Se Se24 1 0.57355024 0.82753762 0.40631233 1.0 Se Se25 1 0.42122529 0.16723791 0.59368767 1.0 Se Se26 1 0.91723791 0.82355024 0.24601262 1.0 Se Se27 1 0.57753762 0.67122529 0.75398738 1.0 Se Se28 1 0.17644976 0.42246238 0.09368767 1.0 Se Se29 1 0.32877471 0.08276209 0.90631233 1.0 Se Se30 1 0.83276209 0.42644976 0.25398738 1.0 Se Se31 1 0.17246238 0.57877471 0.74601262 1.0 Se Se32 1 0.59210763 0.94895515 0.63963378 1.0 Se Se33 1 0.30932137 0.95247485 0.36036622 1.0 Se Se34 1 0.70247485 0.84210763 0.14315247 1.0 Se Se35 1 0.69895515 0.55932137 0.85684753 1.0 Se Se36 1 0.15789237 0.30104485 0.86036622 1.0 Se Se37 1 0.44067863 0.29752515 0.13963378 1.0 Se Se38 1 0.04752515 0.40789237 0.35684753 1.0 Se Se39 1 0.05104485 0.69067863 0.64315247 1.0 Se Se40 1 0.38594946 0.88594946 0.50000000 1.0 Se Se41 1 0.63594946 0.63594946 0.00000000 1.0 Se Se42 1 0.36405054 0.36405054 0.00000000 1.0 Se Se43 1 0.11405054 0.61405054 0.50000000 1.0 Cl Cl44 1 0.57545920 0.20839794 0.89852818 1.0 Cl Cl45 1 0.30987076 0.67693202 0.10147182 1.0 Cl Cl46 1 0.42693202 0.82545920 0.86706127 1.0 Cl Cl47 1 0.95839794 0.55987076 0.13293873 1.0 Cl Cl48 1 0.17454080 0.04160206 0.60147182 1.0 Cl Cl49 1 0.44012924 0.57306798 0.39852818 1.0 Cl Cl50 1 0.32306798 0.42454080 0.63293873 1.0 Cl Cl51 1 0.79160206 0.69012924 0.36706127 1.0 Cl Cl52 1 0.68310044 0.36440275 0.88996290 1.0 Cl Cl53 1 0.47443985 0.79313754 0.11003710 1.0 Cl Cl54 1 0.54313754 0.93310044 0.81869769 1.0 Cl Cl55 1 0.11440275 0.72443985 0.18130231 1.0 Cl Cl56 1 0.06689956 0.88559725 0.61003710 1.0 Cl Cl57 1 0.27556015 0.45686246 0.38996290 1.0 Cl Cl58 1 0.20686246 0.31689956 0.68130231 1.0 Cl Cl59 1 0.63559725 0.52556015 0.31869769 1.0 Cl Cl60 1 0.83032142 0.16124791 0.92975376 1.0 Cl Cl61 1 0.23149414 0.90056766 0.07024624 1.0 Cl Cl62 1 0.65056766 0.08032142 0.16907351 1.0 Cl Cl63 1 0.91124791 0.48149414 0.83092649 1.0 Cl Cl64 1 0.91967858 0.08875209 0.57024624 1.0 Cl Cl65 1 0.51850586 0.34943234 0.42975376 1.0 Cl Cl66 1 0.09943234 0.16967858 0.33092649 1.0 Cl Cl67 1 0.83875209 0.76850586 0.66907351 1.0