#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/08/1530872.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_1530872 loop_ _publ_author_name 'Thomas, D.M.' 'McCarron, E.M.' _publ_section_title ; The composition and proposed structure of the alkali metal layered molybdenum bronzes ; _journal_name_full 'Materials Research Bulletin' _journal_page_first 945 _journal_page_last 960 _journal_volume 21 _journal_year 1986 _chemical_formula_sum 'H Mo Na0.25 O3.5' _chemical_name_systematic '(Na (H2 O)2)0.25 (Mo O3)' _space_group_IT_number 35 _symmetry_space_group_name_Hall 'A -2 2' _symmetry_space_group_name_H-M 'A 2 m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.876 _cell_length_b 19.093 _cell_length_c 3.733 _cell_volume 276.259 _citation_journal_id_ASTM MRBUAC _cod_data_source_file Thomas_MRBUAC_1986_1302.cif _cod_data_source_block H1Mo1Na0.25O3.5 _cod_original_cell_volume 276.2587 _cod_original_sg_symbol_Hall 'C 2 -2 (z,x,y)' _cod_original_formula_sum 'H1 Mo1 Na0.25 O3.5' _cod_database_code 1530872 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,-z x,-y,z x,y,-z x,y+1/2,z+1/2 x,-y+1/2,-z+1/2 x,-y+1/2,z+1/2 x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Na1 Na+1 0 0.5 0.5 0.5 0.0 O2 O-2 0.521 0.313 0 1 0.0 O1 O-2 0.001 0.203 0 1 0.0 O3 O-2 0.0373 0.41 0 1 0.0 Mo1 Mo+5 0.0867 0.324 0 1 0.0 O4 O-2 0.5 0.5 0.5 1 0.0