data_image0 _chemical_formula_structural Se12Ti24 _chemical_formula_sum "Se12 Ti24" _cell_length_a 11.733147 _cell_length_b 14.504911 _cell_length_c 3.439836 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _space_group_name_H-M_alt "P 1" _space_group_IT_number 1 loop_ _space_group_symop_operation_xyz 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se1 1.0 0.4320366906 0.20564965890000003 0.0 1.0000 Se Se2 1.0 0.6872810848999998 0.3498980449 0.0 1.0000 Se Se3 1.0 0.24470757929999998 0.4140494209000001 0.0 1.0000 Se Se4 1.0 0.7552926763999999 0.5859505101000001 0.0 1.0000 Se Se5 1.0 0.3127183185 0.6501025756000001 0.0 1.0000 Se Se6 1.0 0.5679635651 0.7943502721000001 0.0 1.0000 Se Se7 1.0 0.7447072809999999 0.08595088930000001 0.5000005814 1.0000 Se Se8 1.0 0.18728138319999998 0.15010226540000002 0.5000005814 1.0000 Se Se9 1.0 0.9320363922999999 0.29435065130000004 0.5000005814 1.0000 Se Se10 1.0 0.0679630111 0.7056499692000001 0.5000005814 1.0000 Se Se11 1.0 0.8127188723999998 0.8498976657000001 0.5000005814 1.0000 Se Se12 1.0 0.2552921224 0.9140490417000001 0.5000005814 1.0000 Ti Ti1 1.0 0.1432386384 0.0204358372 0.0 1.0000 Ti Ti2 1.0 0.5849913923 0.0758460359 0.0 1.0000 Ti Ti3 1.0 0.8125407446 0.20502573230000004 0.0 1.0000 Ti Ti4 1.0 0.090911671 0.26064896230000006 0.0 1.0000 Ti Ti5 1.0 0.4705651433 0.3918045412 0.0 1.0000 Ti Ti6 1.0 0.8863734511999999 0.42650589170000003 0.0 1.0000 Ti Ti7 1.0 0.1136259522 0.5734940394000001 0.0 1.0000 Ti Ti8 1.0 0.5294342599999999 0.6081953898000001 0.0 1.0000 Ti Ti9 1.0 0.9090877323999998 0.7393509688000001 0.0 1.0000 Ti Ti10 1.0 0.1874595111 0.7949748882 0.0 1.0000 Ti Ti11 1.0 0.4150088634 0.9241538952000001 0.0 1.0000 Ti Ti12 1.0 0.8567607649999999 0.9795640938000001 0.0 1.0000 Ti Ti13 1.0 0.3863737495 0.07349372910000002 0.5000005814 1.0000 Ti Ti14 1.0 0.9705656973 0.10819576900000001 0.5000005814 1.0000 Ti Ti15 1.0 0.5909113726999999 0.23935134800000002 0.5000005814 1.0000 Ti Ti16 1.0 0.3125410429 0.29497457790000003 0.5000005814 1.0000 Ti Ti17 1.0 0.08499083829999998 0.42415358490000005 0.5000005814 1.0000 Ti Ti18 1.0 0.6432391922999999 0.47956447300000005 0.5000005814 1.0000 Ti Ti19 1.0 0.3567610633 0.5204354580000001 0.5000005814 1.0000 Ti Ti20 1.0 0.9150085650999998 0.5758463461000001 0.5000005814 1.0000 Ti Ti21 1.0 0.6874592127999999 0.7050253531000001 0.5000005814 1.0000 Ti Ti22 1.0 0.40908803069999994 0.7606492725000001 0.5000005814 1.0000 Ti Ti23 1.0 0.029434558299999997 0.8918041621000001 0.5000005814 1.0000 Ti Ti24 1.0 0.6136265062 0.9265062019000001 0.5000005814 1.0000