#------------------------------------------------------------------------------ #$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $ #$Revision: 282053 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000015.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000015 loop_ _publ_author_name 'Thompson, R. M.' 'Downs, R. T.' _publ_section_title ; The crystal structure of diopside at pressure to 10 GPa Sample: P = 9.50 GPa ; _journal_name_full 'American Mineralogist' _journal_page_first 177 _journal_page_last 186 _journal_paper_doi 10.2138/am.2008.2684 _journal_volume 93 _journal_year 2008 _chemical_compound_source 'DeKalb, New York' _chemical_formula_structural CaMg(Si2O6) _chemical_formula_sum 'Ca Mg O6 Si2' _chemical_name_mineral Diopside _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00000 _cell_angle_beta 105.06700 _cell_angle_gamma 90.00000 _cell_length_a 9.52700 _cell_length_b 8.65870 _cell_length_c 5.13060 _cell_volume 408.681 _database_code_amcsd 0004503 _diffrn_ambient_pressure 9.5e+06 _exptl_crystal_density_diffrn 3.520 _cod_original_sg_symbol_H-M C2/c _cod_database_code 1000015 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv MgM1 0.00000 0.91060 0.25000 0.00494 CaM2 0.00000 0.30588 0.25000 0.00887 Si 0.28614 0.09547 0.22733 0.00633 O1 0.11520 0.08809 0.14222 0.00823 O2 0.35914 0.25645 0.32137 0.00861 O3 0.35342 0.02336 0.98756 0.00823