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 = 5.3 GPa ; _database_code_amcsd 0009084 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe Ti O3' _cell_length_a 5.0567 _cell_length_b 5.0567 _cell_length_c 13.8892 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 307.569 _exptl_crystal_density_diffrn 4.915 _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 0.35568 0.00456 Ti 0.00000 0.00000 0.14641 0.00355 O 0.31690 0.02320 0.24533 0.00380 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 0.00460 0.00460 0.00436 0.00230 0.00000 0.00000 Ti 0.00330 0.00330 0.00412 0.00165 0.00000 0.00000 O 0.00270 0.00430 0.00502 0.00210 0.00028 0.00024