data_global _chemical_name_mineral 'Clinopyroxene' loop_ _publ_author_name 'Peacor D R' _journal_name_full 'American Mineralogist' _journal_volume 52 _journal_year 1967 _journal_page_first 31 _journal_page_last 41 _publ_section_title ; Refinement of the crystal structure of a pyroxene of formula M1M2(Si1.5Al0.5)O6 ; _database_code_amcsd 153 _chemical_formula_sum 'Mg.57 Fe.22 Al.64 Ti.07 (Ca.98 Mn.01 Na.01) Si1.5 O6' _cell_length_a 9.794 _cell_length_b 8.906 _cell_length_c 5.319 _cell_angle_alpha 90.0 _cell_angle_beta 105.9 _cell_angle_gamma 90.0 _cell_volume 446.202 _exptl_crystal_density_diffrn 3.348 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg1 0.0 0.0932 0.75 0.57 Fe1 0.0 0.0932 0.75 0.22 Al1 0.0 0.0932 0.75 0.14 Ti1 0.0 0.0932 0.75 0.07 Ca2 0.0 0.6957 0.75 0.98 Mn2 0.0 0.6957 0.75 0.01 Na2 0.0 0.6957 0.75 0.01 Si 0.2129 0.4072 0.7728 0.75 Al 0.2129 0.4072 0.7728 0.25 O1 0.387 0.4122 0.8623 1.0 O2 0.1379 0.2454 0.6811 1.0 O3 0.1482 0.4811 0.0083 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 Mg1 0.00809 0.00402 0.00636 0.0 -0.00195 0.0 Fe1 0.00809 0.00402 0.00636 0.0 -0.00195 0.0 Al1 0.00809 0.00402 0.00636 0.0 -0.00195 0.0 Ti1 0.00809 0.00402 0.00636 0.0 -0.00195 0.0 Ca2 0.01079 0.00482 0.00782 0.0 -0.00098 0.0 Mn2 0.01079 0.00482 0.00782 0.0 -0.00098 0.0 Na2 0.01079 0.00482 0.00782 0.0 -0.00098 0.0 Si 0.00225 0.00241 0.00411 0.0 -0.00024 0.0 Al 0.00225 0.00241 0.00411 0.0 -0.00024 0.0 O1 0.00449 0.00402 0.0061 -0.0017 -0.00073 0.00115 O2 0.00809 0.00683 0.01074 -0.00297 -0.00317 0.00254 O3 0.0036 0.00763 0.00981 -0.00127 -0.00098 0.00162