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: ilm60, T = 921 C ; _database_code_amcsd 0008574 _chemical_formula_sum '(Fe1.4 Ti.6) O3' _cell_length_a 5.12710 _cell_length_b 5.12710 _cell_length_c 14.0198 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 319.166 _exptl_crystal_density_diffrn 4.836 _symmetry_space_group_name_H-M 'R -3 c' 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' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' 'y,x,1/2-z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-x,-x+y,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' 'x-y,-y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-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 Fe 0.00000 0.00000 0.35693 0.70000 0.02520 Ti 0.00000 0.00000 0.35693 0.30000 0.02520 O 0.30620 0.00000 0.25000 1.00000 0.02420