#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001180.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1001180 _chemical_name_systematic 'Hexaindium tungsten oxide' _chemical_formula_structural 'In6 W O12' _chemical_formula_sum 'In6 O12 W' _publ_section_title ; The Structure of Indium Tungstate In~6~ W O~12~: Its Relation with the Fluorite Structure ; _space_group_IT_number 148 _symmetry_space_group_name_Hall '-P 3*' _symmetry_space_group_name_H-M 'R -3 :R' _[local]_cod_cif_authors_sg_H-M 'R -3 R' loop_ _publ_author_name 'Michel, D' 'Kahn, A' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 38 _journal_year 1982 _journal_page_first 1437 _journal_page_last 1441 _cell_length_a 6.2277(9) _cell_length_b 6.2277(9) _cell_length_c 6.2277(9) _cell_angle_alpha 99.01(1) _cell_angle_beta 99.01(1) _cell_angle_gamma 99.01(1) _cell_volume 231.5 _cell_formula_units_Z 1 _exptl_crystal_density_meas 7.5(30) _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'y,z,x' 'z,x,y' '-x,-y,-z' '-y,-z,-x' '-z,-x,-y' loop_ _atom_type_symbol _atom_type_oxidation_number W6+ 6.000 In3+ 3.000 O2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag W1 W6+ 1 a 0. 0. 0. 1. 0 d In1 In3+ 6 f 0.1397(1) 0.3214(1) 0.6044(1) 1. 0 d O1 O2- 6 f -0.0426(15) 0.0974(13) 0.2969(12) 1. 0 d O2 O2- 6 f 0.4057(12) 0.5838(12) 0.8219(12) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 W1 0.0034(2) 0.0008(2) 0.0008(2) 0.0034(2) 0.0008(2) 0.0034(2) In1 0.0043(3) 0.0024(2) 0.0008(2) 0.0071(3) 0.0002(2) 0.0056(3) O1 0.0129(28) 0.0007(15) 0.0007(15) 0.0104(27) 0.0007(15) 0.0015(20) O2 0.0079(25) 0.0009(10) 0.0009(10) 0.0044(23) 0.0004(5) 0.0034(22) _refine_ls_R_factor_all 0.032 _cod_database_code 1001180