data_global _amcsd_formula_title 'MoS2' loop_ _publ_author_name 'Wyckoff R W G' _journal_name_full 'Crystal Structures' _journal_volume 1 _journal_year 1963 _journal_page_first 280 _journal_page_last 281 _publ_section_title ; Second edition. Interscience Publishers, New York, New York ; _database_code_amcsd 0011827 _chemical_formula_sum 'Mo S2' _cell_length_a 3.16 _cell_length_b 3.16 _cell_length_c 18.45 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 159.552 _exptl_crystal_density_diffrn 4.998 _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 Mo 0.00000 0.00000 0.00000 S1 0.00000 0.00000 0.25000 S2 0.00000 0.00000 0.41700