data_global _chemical_name_mineral 'Sjogrenite' 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 0014446 _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 15.66 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 132.865 _exptl_crystal_density_diffrn 2.068 _symmetry_space_group_name_H-M 'P 63/m m c' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,-x+y,1/2+z' 'x,x-y,1/2-z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' '-y,-x,z' 'y,x,-z' 'y,-x+y,-z' '-y,x-y,z' 'x-y,-y,1/2+z' '-x+y,y,1/2-z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x,x-y,z' '-x,-x+y,-z' 'x-y,x,-z' '-x+y,-x,z' 'y,x,1/2+z' '-y,-x,1/2-z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x+y,y,z' 'x-y,-y,-z' '-x,-y,-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 0.25000 0.12500 O1 0.23500 -0.23500 0.25000 0.12500 Wat1 0.23500 -0.23500 0.25000 0.16667 O2 0.33333 0.66667 0.06690 1.00000 H 0.33333 0.66667 0.11400 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 H 0.02000 0.02000 0.02000 0.00000 0.00000 0.00000