data_global _chemical_name_mineral 'Roquesite' loop_ _publ_author_name 'Brandt G' 'Rauber A' 'Schneider J' _journal_name_full 'Solid State Communications' _journal_volume 12 _journal_year 1973 _journal_page_first 481 _journal_page_last 483 _publ_section_title ; ESR and X-ray analysis of the ternary semiconductors CuAlS2, CuInS2, and AgGaS2 Note: chalcopyrite structure ; _database_code_amcsd 0015450 _chemical_compound_source 'Synthetic sample' _chemical_formula_sum 'Cu In S2' _cell_length_a 5.523 _cell_length_b 5.523 _cell_length_c 11.12 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 339.199 _exptl_crystal_density_diffrn 4.749 _symmetry_space_group_name_H-M 'I -4 2 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-y,-x,3/4+z' '-y,1/2-x,1/4+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-x,1/2+y,1/4-z' '1/2-x,+y,3/4-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '1/2+y,x,3/4+z' '+y,1/2+x,1/4+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'x,1/2-y,1/4-z' '1/2+x,-y,3/4-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu 0.00000 0.00000 0.00000 In 0.00000 0.00000 0.50000 S 0.21400 0.25000 0.12500