#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/07/1520777.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_1520777 loop_ _publ_author_name 'Aitken, J.A.' 'Marking, G.A.' 'Kanatzidis, M.G.' 'Evain, M.' 'Iordanidis, L.' _publ_section_title ; Flux synthesis and isostructural relationship of cubic Na1.5 Pb0.75P Se4, Na0.5 Pb1.75 Ge S4 and Li0.5 Pb1.75 Ge S4 ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 158 _journal_page_last 169 _journal_volume 153 _journal_year 2000 _chemical_formula_sum 'Ge Li0.5 Pb1.75 S4' _chemical_name_systematic 'Li0.5 Pb1.75 (Ge S4)' _space_group_IT_number 220 _symmetry_space_group_name_Hall 'I -4bd 2c 3' _symmetry_space_group_name_H-M 'I -4 3 d' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 14.0163 _cell_length_b 14.0163 _cell_length_c 14.0163 _cell_volume 2753.596 _citation_journal_id_ASTM JSSCBI _cod_data_source_file Aitken_JSSCBI_2000_1949.cif _cod_data_source_block Ge1Li0.5Pb1.75S4 _cod_original_formula_sum 'Ge1 Li0.5 Pb1.75 S4' _cod_database_code 1520777 loop_ _symmetry_equiv_pos_as_xyz x,y,z y+1/4,-x+3/4,-z+1/4 -x,-y+1/2,z -y+3/4,x+3/4,-z+1/4 x,-y,-z+1/2 -y+1/4,-x+3/4,z+3/4 -x,y+1/2,-z+1/2 y+3/4,x+3/4,z+3/4 z,x,y x+1/4,-z+3/4,-y+1/4 -z,-x+1/2,y -x+3/4,z+3/4,-y+1/4 z,-x,-y+1/2 -x+1/4,-z+3/4,y+3/4 -z,x+1/2,-y+1/2 x+3/4,z+3/4,y+3/4 y,z,x y,-z,-x+1/2 -z+1/4,-y+3/4,x+3/4 -y,z+1/2,-x+1/2 z+1/4,y+1/4,x+1/4 -y+1/2,-z,x+1/2 -z+1/4,y+1/4,-x+3/4 z+3/4,-y+1/4,-x+3/4 x+1/2,y+1/2,z+1/2 y+3/4,-x+5/4,-z+3/4 -x+1/2,-y+1,z+1/2 -y+5/4,x+5/4,-z+3/4 x+1/2,-y+1/2,-z+1 -y+3/4,-x+5/4,z+5/4 -x+1/2,y+1,-z+1 y+5/4,x+5/4,z+5/4 z+1/2,x+1/2,y+1/2 x+3/4,-z+5/4,-y+3/4 -z+1/2,-x+1,y+1/2 -x+5/4,z+5/4,-y+3/4 z+1/2,-x+1/2,-y+1 -x+3/4,-z+5/4,y+5/4 -z+1/2,x+1,-y+1 x+5/4,z+5/4,y+5/4 y+1/2,z+1/2,x+1/2 y+1/2,-z+1/2,-x+1 -z+3/4,-y+5/4,x+5/4 -y+1/2,z+1,-x+1 z+3/4,y+3/4,x+3/4 -y+1,-z+1/2,x+1 -z+3/4,y+3/4,-x+5/4 z+5/4,-y+3/4,-x+5/4 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 Pb2 Pb+2 0.3405 0 0.25 0.167 0.0 Pb1 Pb+2 0.0076 0 0.25 1 0.0 Ge1 Ge+4 0.2229 0.2229 0.2229 1 0.0 S1 S-2 0.0654 0.0654 0.0654 1 0.0 Li1 Li+1 0.3405 0 0.25 0.333 0.0 S2 S-2 0.1317 0.3228 0.1419 1 0.0