#------------------------------------------------------------------------------ #$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $ #$Revision: 211196 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/34/42/4344287.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_4344287 loop_ _publ_author_name 'Rollo, J.R.' 'Robinson, W.T.' 'Burns, G.R.' 'Clark, R.J.H.' 'Dawes, H.M.' 'Hursthouse, M.B.' _publ_section_title ; A new polymorph of tetraphosphorus triselenide, alpha'P4 Se3: An x-ray, Raman, and XPS study of the normal crystalline phases and a DSC study of the crystalline and the orientationally disordered phases of P4 Se3 ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 2889 _journal_page_last 2894 _journal_volume 29 _journal_year 1990 _chemical_formula_sum 'P4 Se3' _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.977 _cell_length_b 9.845 _cell_length_c 13.803 _cell_volume 1491.670 _citation_journal_id_ASTM INOCAJ _cod_data_source_file Rollo_INOCAJ_1990_1826.cif _cod_data_source_block P4Se3 _cod_original_cell_volume 1491.671 _cod_database_code 4344287 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,-y,z+1/2 x+1/2,-y+1/2,-z+1/2 -x,y+1/2,-z -x,-y,-z x-1/2,y,-z-1/2 -x-1/2,y-1/2,z-1/2 x,-y-1/2,z 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 Se4 Se 0.0674 0.75 0.8554 1 0.0 P1 P -0.427 0.1377 0.7503 1 0.0 P4 P -0.2379 0.6371 0.8375 1 0.0 P3 P -0.5331 0.25 0.9696 1 0.0 P2 P -0.2781 0.25 0.8246 1 0.0 P6 P -0.0241 0.75 0 1 0.0 Se1 Se -0.5568 0.0761 0.8665 1 0.0 Se2 Se -0.3311 0.25 0.9812 1 0.0 Se3 Se -0.1538 0.5769 0.9777 1 0.0 P5 P -0.0948 0.75 0.7584 1 0.0