data_image0 _chemical_formula_structural CuS2CuS2SeCu2SeS8 _chemical_formula_sum "Cu4 S12 Se2" _cell_length_a 6.262366469313404 _cell_length_b 11.456762534577143 _cell_length_c 33.113058717843074 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 89.99941959244553 _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 Cu Cu1 1.0 0.38915967716033223 0.047197308149280866 0.5112254707197486 1.0000 S S1 1.0 0.18395175004689082 0.18849091644748356 0.540406564445751 1.0000 S S2 1.0 0.6959322624859309 0.05607612448049627 0.5535273541529817 1.0000 Cu Cu2 1.0 0.32284461457229996 0.3173469356807549 0.48877479570556115 1.0000 S S3 1.0 0.5280173808034121 0.17605888576673584 0.4595929379305406 1.0000 S S4 1.0 0.016098592525826686 0.3084851293187787 0.44646776868225835 1.0000 Se Se1 1.0 0.8560009330683743 0.1822782879703791 0.49999998372480353 1.0000 Cu Cu3 1.0 0.8228020089947481 0.5471829592869777 0.5112164917848053 1.0000 Cu Cu4 1.0 0.8891875401075768 0.8173588189269971 0.4887830308251955 1.0000 Se Se2 1.0 0.35599557443500623 0.6822785026872168 0.4999994195969119 1.0000 S S5 1.0 0.6839249315844683 0.6760480589684218 0.4596097663366613 1.0000 S S6 1.0 0.028103717538705112 0.6885034307850114 0.5403899776361578 1.0000 S S7 1.0 0.5160660859264967 0.5560879634943935 0.553522867403471 1.0000 S S8 1.0 0.19589881562772987 0.8084742598298541 0.446471790962445 1.0000 S S9 1.0 0.6273812504193705 0.8987513384906058 0.5275457519297956 1.0000 S S10 1.0 0.08462655014835307 0.4658219218672349 0.47245372236089966 1.0000 S S11 1.0 0.5846424728802212 0.3987467812950962 0.5275369961696447 1.0000 S S12 1.0 0.12734245846740097 0.9658281684693462 0.4724627656209183 1.0000