data_global _chemical_name_mineral 'Clinoferrosilite' loop_ _publ_author_name 'Ohashi Y' 'Burnham C W' 'Finger L W' _journal_name_full 'American Mineralogist' _journal_volume 60 _journal_year 1975 _journal_page_first 423 _journal_page_last 434 _publ_section_title ; The effect of Ca-Fe substitution on the clinopyroxene crystal structure Fs85Wo15 ; _database_code_amcsd 460 _chemical_formula_sum 'Si2 Fe1.7 Ca.3 O6' _cell_length_a 9.779 _cell_length_b 9.088 _cell_length_c 5.258 _cell_angle_alpha 90.0 _cell_angle_beta 107.39 _cell_angle_gamma 90.0 _cell_volume 445.928 _exptl_crystal_density_diffrn 3.86 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+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 SiA 0.0461 0.3387 0.2569 1.0 SiB 0.5455 0.8373 0.2436 1.0 Fe1 0.2512 0.6543 0.2454 1.0 Fe2 0.2534 0.0182 0.2443 0.7 Ca2 0.2534 0.0182 0.2443 0.3 O1a 0.8729 0.3407 0.1601 1.0 O2a 0.1182 0.4948 0.3423 1.0 O3a 0.1002 0.2299 0.5172 1.0 O1b 0.3719 0.836 0.1499 1.0 O2b 0.628 0.9873 0.3656 1.0 O3b 0.6038 0.7192 0.4983 1.0 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 SiA 0.00529 0.01172 0.01059 0.00129 0.00213 -0.00185 SiB 0.00926 0.00586 0.00995 -0.00301 0.00474 -0.00162 Fe1 0.00794 0.00921 0.00855 0.00086 0.00285 0.00046 Fe2 0.00882 0.03431 0.01008 -0.00043 -0.00024 0.00162 Ca2 0.00882 0.03431 0.01008 -0.00043 -0.00024 0.00162 O1a 0.00574 0.00879 0.00612 0.0 -0.0019 0.00046 O2a 0.02427 0.01716 0.02959 0.00043 0.01803 -0.00116 O3a 0.00265 0.04435 0.02462 0.00516 0.00024 0.02426 O1b 0.01015 0.01464 0.01314 0.0 0.00617 -0.00231 O2b 0.0075 0.00711 0.02449 -0.00816 0.0064 -0.00809 O3b 0.01147 0.02343 0.0125 -0.00301 0.00973 0.00347