data_global _chemical_name_mineral 'Gersdorffite-Pa3' loop_ _publ_author_name 'Bayliss P' _journal_name_full 'American Mineralogist' _journal_volume 53 _journal_year 1968 _journal_page_first 290 _journal_page_last 293 _publ_section_title ; The crystal structure of disordered gersdorffite ; _database_code_amcsd 168 _chemical_formula_sum 'Ni (As1.23 S.77)' _cell_length_a 5.7053 _cell_length_b 5.7053 _cell_length_c 5.7053 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 185.71 _exptl_crystal_density_diffrn 6.278 _symmetry_space_group_name_H-M 'P a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+z,x,1/2-y' 'z,1/2-x,1/2+y' '1/2-z,1/2+x,y' '-z,-x,-y' '1/2+y,1/2-z,-x' '1/2-y,-z,1/2+x' '-y,1/2+z,1/2-x' 'y,z,x' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '1/2+x,y,1/2-z' '-x,-y,-z' '1/2-z,-x,1/2+y' '-z,1/2+x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2-y,1/2+z,x' '1/2+y,z,1/2-x' 'y,1/2-z,1/2+x' '-y,-z,-x' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Ni 0.0 0.0 0.0 1.0 0.0152 As 0.3785 0.3785 0.3785 0.615 0.0114 S 0.3785 0.3785 0.3785 0.385 0.0114