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 = 400 deg C ; _database_code_amcsd 488 _chemical_formula_sum 'Fe Si O3' _cell_length_a 18.484 _cell_length_b 9.124 _cell_length_c 5.2593 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 886.97 _exptl_crystal_density_diffrn 3.952 _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 0.37554 0.65283 0.8823 Fe2 0.37724 0.48683 0.3748 Si1 0.27223 0.3384 0.0562 Si2 0.47356 0.3348 0.7862 O1A 0.1852 0.3386 0.049 O2A 0.3113 0.4951 0.0695 O3A 0.3022 0.2406 0.8204 O1B 0.5613 0.338 0.7838 O2B 0.4334 0.4806 0.6965 O3B 0.4481 0.2073 0.5782 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 0.01333 0.01611 0.01176 -0.00068 -0.00153 0.00041 Fe2 0.01835 0.02201 0.01592 -0.00179 -0.00581 0.00141 Si1 0.00883 0.0151 0.00893 -0.00197 0.00049 -0.00017 Si2 0.00744 0.01328 0.01062 0.00017 -0.00108 0.00114 O1A 0.00831 0.02016 0.01625 -0.00094 -0.00064 -0.00163 O2A 0.01644 0.01679 0.01717 -0.00538 -0.00098 0.00129 O3A 0.0116 0.03104 0.01236 0.00068 -0.00182 -0.00892 O1B 0.00744 0.02155 0.01728 -0.00103 -0.00123 7e-05 O2B 0.01783 0.01776 0.01595 0.00752 -0.00182 0.0062 O3B 0.01627 0.02054 0.011 -0.00085 0.00167 -0.00693