data_global _chemical_name_mineral 'Orthopyroxene' loop_ _publ_author_name 'Tachi T' 'Horiuchi H' 'Nagasawa H' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 24 _journal_year 1997 _journal_page_first 463 _journal_page_last 476 _publ_section_title ; Structure of Cu-bearing orthopyroxene, Mg(Cu.56,Mg.44)Si2O6, and behavior of Cu2+ in the orthopyroxene structure ; _database_code_amcsd 0008029 _chemical_formula_sum 'Mg1.436 Cu.564 Si2 O6' _cell_length_a 18.221 _cell_length_b 8.890 _cell_length_c 5.2260 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 846.532 _exptl_crystal_density_diffrn 3.498 _symmetry_space_group_name_H-M 'P b c a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,y,1/2-z' '1/2-x,-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 MgM1 0.12430 0.34740 0.38640 1.00000 0.00532 MgM2 0.12494 -0.00781 0.38130 0.43600 0.00608 CuM2 0.12494 -0.00781 0.38130 0.56400 0.00608 SiTA 0.22621 -0.16100 0.07390 1.00000 0.00367 SiTB 0.02583 -0.33740 0.28210 1.00000 0.00431 O1A 0.18560 0.33550 0.06350 1.00000 0.00659 O2A 0.18750 0.00150 0.07420 1.00000 0.00849 O3A 0.19450 -0.22820 0.34850 1.00000 0.00798 O1B 0.06370 0.15900 0.21560 1.00000 0.00557 O2B 0.06780 0.51230 0.19310 1.00000 0.00735 O3B 0.05080 -0.20560 0.07600 1.00000 0.00735 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 0.00673 0.00320 0.00595 0.00000 -0.00019 0.00024 MgM2 0.00841 0.00348 0.00636 0.00057 0.00174 0.00108 CuM2 0.00841 0.00348 0.00636 0.00057 0.00174 0.00108 SiTA 0.00454 0.00260 0.00387 0.00066 -0.00034 -0.00024 SiTB 0.00606 0.00272 0.00401 0.00033 -0.00043 -0.00024 O1A 0.00656 0.00561 0.00719 -0.00016 0.00048 -0.00005 O2A 0.01127 0.00400 0.01024 0.00328 0.00048 0.00094 O3A 0.00875 0.00881 0.00623 0.00082 -0.00193 0.00282 O1B 0.00589 0.00480 0.00609 0.00049 -0.00048 0.00094 O2B 0.01144 0.00440 0.00623 0.00164 -0.00048 -0.00094 O3B 0.00875 0.00801 0.00512 -0.00197 0.00000 0.00330