data_global _chemical_name_mineral 'Pyroxene' loop_ _publ_author_name 'Okui M' 'Sawada H' 'Marumo F' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 25 _journal_year 1998 _journal_page_first 318 _journal_page_last 322 _publ_section_title ; Structure refinement of a nonstoichiometric pyroxene synthesized under ambient pressure ; _database_code_amcsd 0008145 _chemical_formula_sum 'Mg.016 Al1.388 Fe.162 Ca.742 Si1.5 O6' _cell_length_a 9.719 _cell_length_b 8.814 _cell_length_c 5.305 _cell_angle_alpha 90 _cell_angle_beta 106.04 _cell_angle_gamma 90 _cell_volume 436.752 _exptl_crystal_density_diffrn 3.266 _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 _atom_site_U_iso_or_equiv MgM1 0.00000 0.90710 0.25000 0.01600 0.00405 AlM1 0.00000 0.90710 0.25000 0.88800 0.00405 FeM1 0.00000 0.90710 0.25000 0.07500 0.00405 CaM2 0.00000 0.30600 0.25000 0.74200 0.00836 FeM2 0.00000 0.30600 0.25000 0.08700 0.00836 SiT 0.28740 0.09410 0.22370 0.75000 0.00760 AlT 0.28740 0.09410 0.22370 0.25000 0.00760 O1 0.11130 0.08590 0.13420 1.00000 0.01216 O2 0.36330 0.25690 0.31740 1.00000 0.01393 O3 0.35220 0.01900 0.98990 1.00000 0.01216 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 MgM1 0.00380 0.00420 0.00340 0.00000 -0.00030 0.00000 AlM1 0.00380 0.00420 0.00340 0.00000 -0.00030 0.00000 FeM1 0.00380 0.00420 0.00340 0.00000 -0.00030 0.00000 CaM2 0.01050 0.00670 0.00630 0.00000 -0.00050 0.00000 FeM2 0.01050 0.00670 0.00630 0.00000 -0.00050 0.00000 SiT 0.00670 0.00720 0.00810 0.00020 0.00120 -0.00060 AlT 0.00670 0.00720 0.00810 0.00020 0.00120 -0.00060 O1 0.01050 0.01250 0.01280 0.00100 0.00230 -0.00110 O2 0.01640 0.01150 0.01250 -0.00050 0.00190 0.00030 O3 0.00990 0.01220 0.01350 0.00040 0.00200 -0.00270