data_global _amcsd_formula_title 'KxMgx/2Ti8-x/2O16' loop_ _publ_author_name 'Michiue Y' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 63 _journal_year 2007 _journal_page_first 577 _journal_page_last 583 _publ_section_title ; Probability density analyses of guest ions in hollandite AxMgx/2Ti8-x/2O16 (A = K, Rb) Sample: 2 ; _database_code_amcsd 0009956 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'K.774 (Ti3.616 Mg.384) O8' _cell_length_a 10.1541 _cell_length_b 10.1541 _cell_length_c 2.9735 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 306.585 _exptl_crystal_density_diffrn 3.691 _symmetry_space_group_name_H-M 'I 4/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'y,-x,-z' '1/2+y,1/2-x,1/2-z' '-y,x,z' '1/2-y,1/2+x,1/2+z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' '-y,x,-z' '1/2-y,1/2+x,1/2-z' 'y,-x,z' '1/2+y,1/2-x,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-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 K1 0.00000 0.00000 0.50000 0.38000 0.04400 K2 0.00000 0.00000 0.25000 0.19700 0.03400 Ti 0.35090 0.16763 0.00000 0.90390 0.00769 Mg 0.35090 0.16763 0.00000 0.09610 0.00769 O1 0.15535 0.20504 0.00000 1.00000 0.00686 O2 0.54049 0.16558 0.00000 1.00000 0.00826 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 K1 0.02840 0.02840 0.07600 0.00000 0.00000 0.00000 K2 0.01520 0.01520 0.07200 0.00000 0.00000 0.00000 Ti 0.00798 0.00865 0.00642 0.00101 0.00000 0.00000 Mg 0.00798 0.00865 0.00642 0.00101 0.00000 0.00000 O1 0.00671 0.00677 0.00709 -0.00007 0.00000 0.00000 O2 0.00578 0.01074 0.00827 0.00021 0.00000 0.00000