#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008034.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_1008034 _chemical_name_systematic 'Tungsten fluoride' _chemical_formula_structural 'W F6' _chemical_formula_sum 'F6 W' _publ_section_title ; The Structures of Fluorides XIII: The Orthorhombic Form of Tungsten Hexafluoride at 193K by Neutron Diffraction ; loop_ _publ_author_name 'Levy, J H' 'Taylor, J C' 'Wilson, P W' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 15 _journal_year 1975 _journal_page_first 360 _journal_page_last 365 _cell_length_a 9.603(3) _cell_length_b 8.713(4) _cell_length_c 5.044(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 422.0 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2-z' '-x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2+z' 'x,1/2-y,z' '1/2+x,y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number W6+ 6.000 F1- -1.000 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+ 4 c 0.1247(12) 0.25 0.0999(35) 1. 0 d F1 F1- 4 c 0.0145(10) 0.25 -0.1952(23) 1. 0 d F2 F1- 4 c 0.2452(12) 0.25 0.3717(45) 1. 0 d F3 F1- 8 d 0.0212(7) 0.0967(8) 0.2330(15) 1. 0 d F4 F1- 8 d 0.2357(7) 0.1075(17) -0.0624(39) 1. 0 d _refine_ls_R_factor_all 0.075