data_global _chemical_name_mineral 'Arsenohauchecornite' loop_ _publ_author_name 'Grice J D' 'Ferguson R B' _journal_name_full 'The Canadian Mineralogist' _journal_volume 27 _journal_year 1989 _journal_page_first 137 _journal_page_last 142 _publ_section_title ; The crystal structure of arsenohauchecornite ; _database_code_amcsd 0005222 _chemical_compound_source 'Vermilion mine, Sudbury District, Ontario, Canada' _chemical_formula_sum 'Ni18 Bi3 As S16' _cell_length_a 10.2711 _cell_length_b 10.2711 _cell_length_c 10.8070 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1140.090 _exptl_crystal_density_diffrn 6.616 _symmetry_space_group_name_H-M 'I 4/m m m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '-y,-x,z' '1/2-y,1/2-x,1/2+z' 'y,x,-z' '1/2+y,1/2+x,1/2-z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' 'y,x,z' '1/2+y,1/2+x,1/2+z' '-y,-x,-z' '1/2-y,1/2-x,1/2-z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ni1 0.50000 0.00000 0.00000 Ni2 0.14501 0.14501 0.37922 Ni3 0.17109 0.17109 0.12524 Bi1 0.50000 0.00000 0.25000 Bi2 0.00000 0.00000 0.00000 As 0.00000 0.00000 0.50000 S1 0.34930 0.16130 0.00000 S2 0.22870 0.00000 0.24150 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 Ni1 0.00780 0.00780 0.00940 0.00000 0.00000 0.00000 Ni2 0.01010 0.01010 0.00810 0.00070 -0.00040 -0.00040 Ni3 0.00880 0.00880 0.00870 0.00140 0.00140 0.00140 Bi1 0.00890 0.00890 0.00790 0.00000 0.00000 0.00000 Bi2 0.00980 0.00980 0.01020 0.00000 0.00000 0.00000 As 0.00630 0.00630 0.00990 0.00000 0.00000 0.00000 S1 0.00520 0.00570 0.00760 0.00090 0.00000 0.00000 S2 0.00840 0.00690 0.00850 0.00000 0.00080 0.00000