#------------------------------------------------------------------------------ #$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $ #$Revision: 211196 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/76/1537678.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_1537678 loop_ _publ_author_name 'Chattopadhyay, T.K.' 'Grosshans, W.' 'von Schnering, H.G.' 'Holzapfel, W.B.' _publ_section_title ; High pressure X-ray diffraction study on the structural phase transitions in PbS, PbSe and PbTe with synchrotron radiation ; _journal_name_full 'Physica B and C (Netherland) (79,1975-)' _journal_page_first 356 _journal_page_last 360 _journal_volume 139 _journal_year 1986 _chemical_formula_sum 'Pb Se' _space_group_IT_number 225 _symmetry_space_group_name_Hall '-F 4 2 3' _symmetry_space_group_name_H-M 'F m -3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.133 _cell_length_b 6.133 _cell_length_c 6.133 _cell_volume 230.685 _citation_journal_id_ASTM PHBCDQ _cod_data_source_file Chattopadhyay_PHBCDQ_1986_1347.cif _cod_data_source_block Pb1Se1 _cod_original_cell_volume 230.6847 _cod_original_formula_sum 'Pb1 Se1' _cod_database_code 1537678 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x,z -x,-y,z y,-x,z x,-y,-z y,x,-z -x,y,-z -y,-x,-z z,x,y -x,z,y -z,-x,y x,-z,y z,-x,-y x,z,-y -z,x,-y -x,-z,-y y,z,x y,-z,-x z,y,-x -y,z,-x -z,-y,-x -y,-z,x z,-y,x -z,y,x -x,-y,-z y,-x,-z x,y,-z -y,x,-z -x,y,z -y,-x,z x,-y,z y,x,z -z,-x,-y x,-z,-y z,x,-y -x,z,-y -z,x,y -x,-z,y z,-x,y x,z,y -y,-z,-x -y,z,x -z,-y,x y,-z,x z,y,x y,z,-x -z,y,-x z,-y,-x x,y+1/2,z+1/2 -y,x+1/2,z+1/2 -x,-y+1/2,z+1/2 y,-x+1/2,z+1/2 x,-y+1/2,-z+1/2 y,x+1/2,-z+1/2 -x,y+1/2,-z+1/2 -y,-x+1/2,-z+1/2 z,x+1/2,y+1/2 -x,z+1/2,y+1/2 -z,-x+1/2,y+1/2 x,-z+1/2,y+1/2 z,-x+1/2,-y+1/2 x,z+1/2,-y+1/2 -z,x+1/2,-y+1/2 -x,-z+1/2,-y+1/2 y,z+1/2,x+1/2 y,-z+1/2,-x+1/2 z,y+1/2,-x+1/2 -y,z+1/2,-x+1/2 -z,-y+1/2,-x+1/2 -y,-z+1/2,x+1/2 z,-y+1/2,x+1/2 -z,y+1/2,x+1/2 -x,-y+1/2,-z+1/2 y,-x+1/2,-z+1/2 x,y+1/2,-z+1/2 -y,x+1/2,-z+1/2 -x,y+1/2,z+1/2 -y,-x+1/2,z+1/2 x,-y+1/2,z+1/2 y,x+1/2,z+1/2 -z,-x+1/2,-y+1/2 x,-z+1/2,-y+1/2 z,x+1/2,-y+1/2 -x,z+1/2,-y+1/2 -z,x+1/2,y+1/2 -x,-z+1/2,y+1/2 z,-x+1/2,y+1/2 x,z+1/2,y+1/2 -y,-z+1/2,-x+1/2 -y,z+1/2,x+1/2 -z,-y+1/2,x+1/2 y,-z+1/2,x+1/2 z,y+1/2,x+1/2 y,z+1/2,-x+1/2 -z,y+1/2,-x+1/2 z,-y+1/2,-x+1/2 x+1/2,y,z+1/2 -y+1/2,x,z+1/2 -x+1/2,-y,z+1/2 y+1/2,-x,z+1/2 x+1/2,-y,-z+1/2 y+1/2,x,-z+1/2 -x+1/2,y,-z+1/2 -y+1/2,-x,-z+1/2 z+1/2,x,y+1/2 -x+1/2,z,y+1/2 -z+1/2,-x,y+1/2 x+1/2,-z,y+1/2 z+1/2,-x,-y+1/2 x+1/2,z,-y+1/2 -z+1/2,x,-y+1/2 -x+1/2,-z,-y+1/2 y+1/2,z,x+1/2 y+1/2,-z,-x+1/2 z+1/2,y,-x+1/2 -y+1/2,z,-x+1/2 -z+1/2,-y,-x+1/2 -y+1/2,-z,x+1/2 z+1/2,-y,x+1/2 -z+1/2,y,x+1/2 -x+1/2,-y,-z+1/2 y+1/2,-x,-z+1/2 x+1/2,y,-z+1/2 -y+1/2,x,-z+1/2 -x+1/2,y,z+1/2 -y+1/2,-x,z+1/2 x+1/2,-y,z+1/2 y+1/2,x,z+1/2 -z+1/2,-x,-y+1/2 x+1/2,-z,-y+1/2 z+1/2,x,-y+1/2 -x+1/2,z,-y+1/2 -z+1/2,x,y+1/2 -x+1/2,-z,y+1/2 z+1/2,-x,y+1/2 x+1/2,z,y+1/2 -y+1/2,-z,-x+1/2 -y+1/2,z,x+1/2 -z+1/2,-y,x+1/2 y+1/2,-z,x+1/2 z+1/2,y,x+1/2 y+1/2,z,-x+1/2 -z+1/2,y,-x+1/2 z+1/2,-y,-x+1/2 x+1/2,y+1/2,z -y+1/2,x+1/2,z -x+1/2,-y+1/2,z y+1/2,-x+1/2,z x+1/2,-y+1/2,-z y+1/2,x+1/2,-z -x+1/2,y+1/2,-z -y+1/2,-x+1/2,-z z+1/2,x+1/2,y -x+1/2,z+1/2,y -z+1/2,-x+1/2,y x+1/2,-z+1/2,y z+1/2,-x+1/2,-y x+1/2,z+1/2,-y -z+1/2,x+1/2,-y -x+1/2,-z+1/2,-y y+1/2,z+1/2,x y+1/2,-z+1/2,-x z+1/2,y+1/2,-x -y+1/2,z+1/2,-x -z+1/2,-y+1/2,-x -y+1/2,-z+1/2,x z+1/2,-y+1/2,x -z+1/2,y+1/2,x -x+1/2,-y+1/2,-z y+1/2,-x+1/2,-z x+1/2,y+1/2,-z -y+1/2,x+1/2,-z -x+1/2,y+1/2,z -y+1/2,-x+1/2,z x+1/2,-y+1/2,z y+1/2,x+1/2,z -z+1/2,-x+1/2,-y x+1/2,-z+1/2,-y z+1/2,x+1/2,-y -x+1/2,z+1/2,-y -z+1/2,x+1/2,y -x+1/2,-z+1/2,y z+1/2,-x+1/2,y x+1/2,z+1/2,y -y+1/2,-z+1/2,-x -y+1/2,z+1/2,x -z+1/2,-y+1/2,x y+1/2,-z+1/2,x z+1/2,y+1/2,x y+1/2,z+1/2,-x -z+1/2,y+1/2,-x z+1/2,-y+1/2,-x 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 Pb1 Pb 0 0 0 1 0.0 Se1 Se 0.5 0.5 0.5 1 0.0