data_global _chemical_name_mineral 'Hematite' loop_ _publ_author_name 'Maslen E N' 'Streltsov V A' 'Streltsova N R' 'Ishizawa N' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 50 _journal_year 1994 _journal_page_first 435 _journal_page_last 441 _publ_section_title ; Synchrotron X-ray study of the electron density in alpha-Fe2O3 Note: crystal 2 Note: multipole refinement ; _database_code_amcsd 0017808 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Fe2 O3' _cell_length_a 5.0355 _cell_length_b 5.0355 _cell_length_c 13.7471 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 301.875 _exptl_crystal_density_diffrn 5.271 _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 Fe 0.00000 0.00000 0.35528 O 0.69389 0.00000 0.25000 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 0.00330 0.00000 0.00335 0.00000 0.00000 0.00000 O 0.00379 0.00402 0.00426 0.00000 0.00056 0.00000