data_global _chemical_name_mineral 'Ferrosilite' loop_ _publ_author_name 'Sueno S' 'Cameron M' 'Prewitt C T' _journal_name_full 'American Mineralogist' _journal_volume 61 _journal_year 1976 _journal_page_first 38 _journal_page_last 53 _publ_section_title ; Orthoferrosilite: High-temperature crystal chemistry T = 900 deg C ; _database_code_amcsd 491 _chemical_formula_sum 'Fe Si O3' _cell_length_a 18.596 _cell_length_b 9.1685 _cell_length_c 5.3113 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 905.563 _exptl_crystal_density_diffrn 3.871 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-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 Fe1 0.37492 0.651 0.8968 Fe2 0.37641 0.4886 0.3926 Si1 0.27267 0.3371 0.0675 Si2 0.4752 0.3358 0.7742 O1A 0.1856 0.3386 0.0648 O2A 0.3115 0.4917 0.0856 O3A 0.3013 0.247 0.8239 O1B 0.5622 0.3396 0.7731 O2B 0.4342 0.4846 0.7077 O3B 0.45 0.2189 0.5521 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 Fe1 0.0247 0.0296 0.02109 0.0006 -0.004 -0.00049 Fe2 0.03539 0.04118 0.03075 -0.00181 -0.01061 0.00183 Si1 0.01419 0.02504 0.01835 -0.00207 5e-05 -0.0016 Si2 0.01542 0.02236 0.01882 0.00181 -0.0027 0.00197 O1A 0.01717 0.03837 0.0261 -0.00432 0.00035 0.00205 O2A 0.04099 0.02674 0.02874 -0.00976 -0.00285 -0.00126 O3A 0.01787 0.05681 0.02204 0.00147 -0.0028 -0.01774 O1B 0.01717 0.03654 0.02984 -0.00751 -0.00345 -0.00326 O2B 0.03609 0.02938 0.027 0.01382 -0.0016 0.00577 O3B 0.02803 0.04791 0.02695 -0.007 0.00205 -0.0146