data_global _chemical_name_mineral 'Gallite' loop_ _publ_author_name 'Abrahams S C' 'Bernstein J L' _journal_name_full 'Journal of Chemical Physics' _journal_volume 59 _journal_year 1973 _journal_page_first 5415 _journal_page_last 5420 _publ_section_title ; Piezoelectric nonlinear optic CuGaS2 and CuInS2 crystal structure: Sublattice distortion in AIBIIIC2VI and AIIBIVC2V type chalcopyrites ; _database_code_amcsd 0013004 _chemical_compound_source 'Synthetic sample' _chemical_formula_sum 'Cu Ga S2' _cell_length_a 5.34741 _cell_length_b 5.34741 _cell_length_c 10.47429 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 299.510 _exptl_crystal_density_diffrn 4.378 _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 _atom_site_U_iso_or_equiv Cu 0.00000 0.00000 0.00000 0.01798 Ga 0.00000 0.00000 0.50000 0.00963 S 0.25385 0.25000 0.12500 0.01051 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu 0.01708 0.01708 0.01701 0.00000 0.00000 0.00000 Ga 0.01001 0.01001 0.01012 0.00000 0.00000 0.00000 S 0.00141 0.02434 0.00989 0.00000 0.00000 0.00099