data_global _chemical_name_mineral 'Pigeonite' loop_ _publ_author_name 'Merli M' 'Camara F' _journal_name_full 'European Journal of Mineralogy' _journal_volume 15 _journal_year 2003 _journal_page_first 903 _journal_page_last 911 _publ_section_title ; Topological analysis of the electron density of the clinopyroxene structure by the maximum entropy method: an exploratory study Sample: BTS-308 n.13 Note: Site occupancies are from personal communication with Camara, Dec 2003 ; _database_code_amcsd 0007018 _chemical_compound_source 'in ryodacite, Parana, Brazil' _chemical_formula_sum 'Mg.911 Fe.854 Al.033 Mn.027 Ti.01 Na.003 Ca.192 Si1.97 O6' _cell_length_a 9.716 _cell_length_b 8.948 _cell_length_c 5.250 _cell_angle_alpha 90 _cell_angle_beta 108.49 _cell_angle_gamma 90 _cell_volume 432.867 _exptl_crystal_density_diffrn 3.556 _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 MgM1 0.25042 0.65468 0.23160 0.76000 Fe2+M1 0.25042 0.65468 0.23160 0.21120 Fe3+M1 0.25042 0.65468 0.23160 0.00890 AlM1 0.25042 0.65468 0.23160 0.00310 MnM1 0.25042 0.65468 0.23160 0.00680 TiM1 0.25042 0.65468 0.23160 0.00990 MgM2 0.25528 0.01601 0.22693 0.15110 FeM2 0.25528 0.01601 0.22693 0.63380 MnM2 0.25528 0.01601 0.22693 0.02030 NaM2 0.25488 0.04381 0.24617 0.00290 CaM2 0.25488 0.04381 0.24617 0.19180 SiA 0.04270 0.34048 0.27686 1.00000 SiB 0.54958 0.83740 0.23867 0.97000 AlB 0.54958 0.83740 0.23867 0.03000 O1A 0.86743 0.33823 0.16903 1.00000 O1B 0.37368 0.83676 0.13442 1.00000 O2A 0.12187 0.49939 0.33255 1.00000 O2B 0.62955 0.98749 0.37462 1.00000 O3A 0.10426 0.26238 0.57898 1.00000 O3B 0.60501 0.70835 0.47992 1.00000 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 0.00781 0.00677 0.00795 0.00012 0.00293 0.00042 Fe2+M1 0.00781 0.00677 0.00795 0.00012 0.00293 0.00042 Fe3+M1 0.00781 0.00677 0.00795 0.00012 0.00293 0.00042 AlM1 0.00781 0.00677 0.00795 0.00012 0.00293 0.00042 MnM1 0.00781 0.00677 0.00795 0.00012 0.00293 0.00042 TiM1 0.00781 0.00677 0.00795 0.00012 0.00293 0.00042 MgM2 0.00901 0.00979 0.00739 0.00142 0.00093 0.00032 FeM2 0.00901 0.00979 0.00739 0.00142 0.00093 0.00032 MnM2 0.00901 0.00979 0.00739 0.00142 0.00093 0.00032 NaM2 0.00901 0.00979 0.00739 0.00142 0.00093 0.00032 CaM2 0.00901 0.00979 0.00739 0.00142 0.00093 0.00032 SiA 0.00590 0.00580 0.01012 -0.00065 0.00340 -0.00066 SiB 0.00629 0.00617 0.00772 -0.00098 0.00295 -0.00094 AlB 0.00629 0.00617 0.00772 -0.00098 0.00295 -0.00094 O1A 0.00613 0.00923 0.00940 0.00063 0.00266 -0.00006 O1B 0.00683 0.00948 0.00997 0.00044 0.00275 -0.00037 O2A 0.01219 0.00763 0.01294 -0.00284 0.00609 -0.00108 O2B 0.01409 0.01096 0.01890 -0.00521 0.00890 -0.00627 O3A 0.00901 0.02053 0.01960 0.00100 0.00451 0.01259 O3B 0.00830 0.01959 0.01190 0.00085 0.00365 0.00703