data_global _chemical_name_mineral 'Clinoenstatite' loop_ _publ_author_name 'Tribaudino M' 'Nestola F' _journal_name_full 'European Journal of Mineralogy' _journal_volume 14 _journal_year 2002 _journal_page_first 549 _journal_page_last 555 _publ_section_title ; Average and local structure in P2_1/c clinopyroxenes along the join diopside-enstatite (CaMgSi2O6-Mg2Si2O6) Sample: Di15En85 (non-split model) Note: x-coordinate for SiTA altered by Tribaudino, Sept 2003 ; _database_code_amcsd 0006929 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca.15 Mg1.85 Si2 O6' _cell_length_a 9.654 _cell_length_b 8.845 _cell_length_c 5.203 _cell_angle_alpha 90 _cell_angle_beta 108.37 _cell_angle_gamma 90 _cell_volume 421.642 _exptl_crystal_density_diffrn 3.200 _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 _atom_site_U_iso_or_equiv CaM2 0.25555 0.01762 0.22160 0.15000 0.01191 MgM2 0.25555 0.01762 0.22160 0.85000 0.01191 MgM1 0.25081 0.65383 0.22280 1.00000 0.00621 SiTA 0.04241 0.34125 0.28688 1.00000 0.00496 SiTB 0.55077 0.83805 0.23261 1.00000 0.00519 O1A 0.86650 0.33970 0.17910 1.00000 0.00583 O2A 0.12120 0.50120 0.32210 1.00000 0.00722 O3A 0.10530 0.27510 0.60230 1.00000 0.00937 O1B 0.37450 0.83960 0.12730 1.00000 0.00646 O2B 0.63190 0.98510 0.38250 1.00000 0.01051 O3B 0.60470 0.70060 0.46460 1.00000 0.00925