data_global _chemical_name_mineral 'Pyroaurite' loop_ _publ_author_name 'Ingram L' 'Taylor H F W' _journal_name_full 'Mineralogical Magazine' _journal_volume 36 _journal_year 1967 _journal_page_first 465 _journal_page_last 479 _publ_section_title ; The crystal structures of sjoegrenite and pyroaurite ; _database_code_amcsd 0014447 _chemical_compound_source 'Sweden' _chemical_formula_sum '(Mg.75 Fe.25) C.125 O2.875 H3' _cell_length_a 3.13 _cell_length_b 3.13 _cell_length_c 23.49 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 199.298 _exptl_crystal_density_diffrn 2.068 _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_occupancy Mg 0.00000 0.00000 0.00000 0.75000 Fe 0.00000 0.00000 0.00000 0.25000 C 0.00000 0.00000 0.16667 0.12500 O1 0.23500 -0.23500 0.16667 0.12500 Wat1 0.23500 -0.23500 0.16667 0.16667 O2 0.66667 0.33333 -0.04660 1.00000 O3 0.33333 0.66667 0.04460 1.00000 H1 0.66667 0.33333 -0.07580 1.00000 H2 0.33333 0.66667 0.07580 1.00000 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 Mg 0.00400 0.00400 0.00400 0.00000 0.00000 0.00000 Fe 0.00400 0.00400 0.00400 0.00000 0.00000 0.00000 C 0.02000 0.02000 0.02000 0.00000 0.00000 0.00000 O1 0.05200 0.05200 0.01600 0.04200 0.00000 0.00000 Wat1 0.05200 0.05200 0.01600 0.04200 0.00000 0.00000 O2 0.01200 0.01200 0.01600 0.00000 0.00000 0.00000 O3 0.01200 0.01200 0.01600 0.00000 0.00000 0.00000 H1 0.02000 0.02000 0.02000 0.00000 0.00000 0.00000 H2 0.02000 0.02000 0.02000 0.00000 0.00000 0.00000