data_global _chemical_name_mineral 'Pyrophanite' loop_ _publ_author_name 'Liferovich R P' 'Mitchell R H' _journal_name_full 'The Canadian Mineralogist' _journal_volume 44 _journal_year 2006 _journal_page_first 1099 _journal_page_last 1107 _publ_section_title ; The pyrophanite-geikielite solid-solution series: crystal structures of the Mn1-xMgxTiO3 series (0 < x < 0.7) Sample: XMg = 0.3 ; _database_code_amcsd 0006104 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Mn.7 Mg.3) Ti O3' _cell_length_a 5.1149 _cell_length_b 5.1149 _cell_length_c 14.1614 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 320.857 _exptl_crystal_density_diffrn 4.398 _symmetry_space_group_name_H-M 'R -3' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'y,-x+y,-z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' '-x,-y,-z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' 'x-y,x,-z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-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 Mn 0.00000 0.00000 0.35888 0.70000 0.00595 Mg 0.00000 0.00000 0.35888 0.30000 0.00595 Ti 0.00000 0.00000 0.14730 1.00000 0.00241 O1 0.31926 0.02725 0.24314 1.00000 0.00355