data_global _chemical_name_mineral 'Rutile' loop_ _publ_author_name 'Swope R J' 'Smyth J R' 'Larson A C' _journal_name_full 'American Mineralogist' _journal_volume 80 _journal_year 1995 _journal_page_first 448 _journal_page_last 453 _publ_section_title ; H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile Sample: neutron; natural, T = 24 K ; _database_code_amcsd 0001735 _chemical_formula_sum 'Ti.96 Nb.011 Cr.012 Al.011 Fe.008 O2 H.108' _cell_length_a 4.587 _cell_length_b 4.587 _cell_length_c 2.954 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 62.154 _exptl_crystal_density_diffrn 4.299 _symmetry_space_group_name_H-M 'P 42/m n m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-y,-x,z' 'y,x,-z' '1/2+y,1/2-x,1/2-z' '1/2-y,1/2+x,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' 'x,y,-z' '-x,-y,z' 'y,x,z' '-y,-x,-z' '1/2-y,1/2+x,1/2-z' '1/2+y,1/2-x,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '-x,-y,-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 Ti 0.00000 0.00000 0.00000 0.96000 ? Nb 0.00000 0.00000 0.00000 0.01100 ? Cr 0.00000 0.00000 0.00000 0.01200 ? Al 0.00000 0.00000 0.00000 0.01100 ? Fe 0.00000 0.00000 0.00000 0.00800 ? O 0.30450 0.30450 0.00000 1.00000 ? H 0.42000 0.50000 0.00000 0.02700 0.45000 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 Ti 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000 Nb 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000 Cr 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000 Al 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000 Fe 0.00060 0.00060 0.00050 -0.00090 0.00000 0.00000 O 0.00280 0.00280 0.00300 -0.00150 0.00000 0.00000