#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/39/1533985.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_1533985 loop_ _publ_author_name 'Kolb, A.' 'Klepp, K.O.' _publ_section_title ; Quaternary chalcogenides of the IVa metals with layered structures:preparation and crystal structure of Na Cu Hf2 Se5 ; _journal_name_full 'Solid State Sciences' _journal_page_first 1027 _journal_page_last 1031 _journal_volume 5 _journal_year 2003 _chemical_formula_sum 'Cu Hf2 Na Se5' _chemical_name_systematic 'Na (Cu Hf2 Se5)' _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.7816 _cell_length_b 13.566 _cell_length_c 16.207 _cell_volume 831.438 _citation_journal_id_ASTM SSSCFJ _cod_data_source_file Kolb_SSSCFJ_2003_933.cif _cod_data_source_block Cu1Hf2Na1Se5 _cod_original_cell_volume 831.4384 _cod_original_formula_sum 'Cu1 Hf2 Na1 Se5' _cod_database_code 1533985 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z+1/2 x,-y,-z -x,y,-z+1/2 -x,-y,-z x,y,-z-1/2 -x,y,z x,-y,z-1/2 x+1/2,y+1/2,z -x+1/2,-y+1/2,z+1/2 x+1/2,-y+1/2,-z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,y+1/2,-z-1/2 -x+1/2,y+1/2,z x+1/2,-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 Se1 Se-2 0.5 0.2085 0.25 1 0.0 Hf1 Hf+4 0.5 0.29101 0.09806 1 0.0 Cu1 Cu+1 0 0.3234 0.25 1 0.0 Se3 Se-2 0 0.4242 0.127 1 0.0 Se2 Se-2 0 0.1574 0.0607 1 0.0 Na1 Na+1 0 0.036 0.25 1 0.0