data_global _chemical_name_mineral 'Ferrosilite' loop_ _publ_author_name 'Smyth J R' _journal_name_full 'American Mineralogist' _journal_volume 58 _journal_year 1973 _journal_page_first 636 _journal_page_last 648 _publ_section_title ; An orthopyroxene structure up to 850 C T = 850 C ; _database_code_amcsd 367 _chemical_formula_sum 'Mg1.318 Fe.65 Ca.032 Si2 O6' _cell_length_a 18.546 _cell_length_b 9.081 _cell_length_c 5.298 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 892.269 _exptl_crystal_density_diffrn 3.302 _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 _atom_site_occupancy _atom_site_U_iso_or_equiv Mg1 0.3746 0.6514 0.8919 0.493 2.0 Fe1 0.3746 0.6514 0.8919 0.507 2.0 Fe2 0.3767 0.4856 0.3905 0.143 2.0 Mg2 0.3767 0.4856 0.3905 0.825 2.0 Ca2 0.3767 0.4856 0.3905 0.032 2.0 Sia 0.272 0.3389 0.0644 1.0 2.0 Sib 0.475 0.3372 0.7784 1.0 2.0 O1a 0.1841 0.3374 0.055 1.0 0.05281 O2a 0.3126 0.495 0.0773 1.0 0.03964 O3a 0.2987 0.2394 -0.1724 1.0 0.03939 O1b 0.5621 0.341 0.7746 1.0 2.0 O2b 0.4348 0.4844 0.7133 1.0 0.03901 O3b 0.4504 0.2228 0.5529 1.0 0.0442 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 Mg1 0.00767 0.03848 0.02614 -0.00264 -0.00418 0.00141 Fe1 0.00767 0.03848 0.02614 -0.00264 -0.00418 0.00141 Fe2 0.02893 0.05172 0.03302 -0.00205 -0.01249 0.00405 Mg2 0.02893 0.05172 0.03302 -0.00205 -0.01249 0.00405 Ca2 0.02893 0.05172 0.03302 -0.00205 -0.01249 0.00405 Sia 0.01655 0.03534 0.01917 0.00085 -0.00299 -0.00058 Sib 0.01324 0.03467 0.02248 0.00555 -5e-05 0.00202 O1b 0.05245 0.0648 0.03295 0.01237 -0.01931 0.00417