data_global _chemical_name_mineral 'Ilmenite' loop_ _publ_author_name 'Harrison R J' 'Redfern S A T' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 28 _journal_year 2001 _journal_page_first 399 _journal_page_last 412 _publ_section_title ; Short- and long-range ordering in the ilmenite-hematite solid solution Sample: ilm65, T = 745 C ; _database_code_amcsd 0008586 _chemical_formula_sum '(Fe1.35 Ti.65) O3' _cell_length_a 5.11897 _cell_length_b 5.11897 _cell_length_c 14.0135 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 318.011 _exptl_crystal_density_diffrn 4.841 _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 FeA 0.00000 0.00000 0.35564 0.91100 0.02130 TiA 0.00000 0.00000 0.35564 0.08900 0.02130 FeB 0.00000 0.00000 0.13904 0.43900 0.02130 TiB 0.00000 0.00000 0.13904 0.56100 0.02130 O 0.31230 0.01190 0.24740 1.00000 0.02150