data_global _chemical_name_mineral 'Millerite' loop_ _publ_author_name 'Rajamani V' 'Prewitt C T' _journal_name_full 'The Canadian Mineralogist' _journal_volume 12 _journal_year 1974 _journal_page_first 253 _journal_page_last 257 _publ_section_title ; The crystal structure of millerite ; _database_code_amcsd 0005098 _chemical_formula_sum 'Ni S' _cell_length_a 9.6190 _cell_length_b 9.6190 _cell_length_c 3.1499 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 252.399 _exptl_crystal_density_diffrn 5.374 _symmetry_space_group_name_H-M 'R 3 m' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,z' '2/3+x,1/3+x-y,1/3+z' '1/3+x,2/3+x-y,2/3+z' '-y,-x,z' '2/3-y,1/3-x,1/3+z' '1/3-y,2/3-x,2/3+z' '-x+y,y,z' '2/3-x+y,1/3+y,1/3+z' '1/3-x+y,2/3+y,2/3+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ni -0.08781 0.08781 0.08800 0.00671 S 0.11240 -0.11240 0.61640 0.00709 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 Ni 0.00598 0.00598 0.00769 0.00281 0.00000 0.00000 S 0.00844 0.00844 0.00653 0.00598 0.00000 0.00000