data_global _chemical_name_mineral 'Cubanite' loop_ _publ_author_name 'McCammon C A' 'Zhang J' 'Hazen R M' 'Finger L W' _journal_name_full 'American Mineralogist' _journal_volume 77 _journal_year 1992 _journal_page_first 937 _journal_page_last 944 _publ_section_title ; High-pressure crystal chemistry of cubanite, CuFe2S3 P = 0 GPa, in air ; _database_code_amcsd 0001533 _chemical_formula_sum 'Cu Fe2 S3' _cell_length_a 6.46 _cell_length_b 11.10 _cell_length_c 6.22 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 446.011 _exptl_crystal_density_diffrn 4.042 _symmetry_space_group_name_H-M 'P c m n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' '1/2-x,y,1/2+z' '1/2+x,-y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cu 0.58360 0.25000 0.12270 Fe 0.41479 0.41293 0.63664 S1 0.58570 0.25000 0.75770 S2 0.41160 0.41545 0.26703 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 0.02011 0.02029 0.01625 0.00000 0.00000 0.00000 Fe 0.01169 0.01086 0.01229 -0.00022 0.00075 0.00035 S1 0.01239 0.01117 0.01299 0.00000 0.00000 0.00000 S2 0.01304 0.01236 0.01211 -0.00022 -0.00088 -0.00178