data_global _chemical_name_mineral 'Ilmenite' loop_ _publ_author_name 'Yamanaka T' 'Komatsu Y' 'Nomori H' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 34 _journal_year 2007 _journal_page_first 307 _journal_page_last 318 _publ_section_title ; Electron density distribution of FeTiO3 ilmenite under high pressure analyzed by MEM using single crystal diffraction intensities Sample: P = 1 atm ; _database_code_amcsd 0009082 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe Ti O3' _cell_length_a 5.08810 _cell_length_b 5.08810 _cell_length_c 14.0910 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 315.925 _exptl_crystal_density_diffrn 4.785 _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_U_iso_or_equiv Fe 0.00000 0.00000 0.35543 0.00579 Ti 0.00000 0.00000 0.14643 0.00446 O 0.31717 0.02351 0.24498 0.00608 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 Fe 0.00582 0.00582 0.00573 0.00291 0.00000 0.00000 Ti 0.00433 0.00433 0.00471 0.00217 0.00000 0.00000 O 0.00500 0.00570 0.00678 0.00209 0.00022 0.00146