#------------------------------------------------------------------------------ #$Date: 2015-07-13 02:19:44 +0300 (Mon, 13 Jul 2015) $ #$Revision: 148551 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/13/7221331.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_7221331 loop_ _publ_author_name 'Born, P.' 'Mootz, D.' 'Kniep, R.' 'Hein, M.' 'Krebs, B.' _publ_section_title ; Phase relations in the system Se-Se Cl4 and the crystal structure of a metastable modification of Se Cl4 ; _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) ; _journal_page_first 1516 _journal_page_last 1519 _journal_volume 36 _journal_year 1981 _chemical_formula_sum 'Cl4 Se' _chemical_name_systematic 'Se Cl4' _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 116.95 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 16.548 _cell_length_b 9.81 _cell_length_c 15.029 _cell_volume 2174.795 _citation_journal_id_ASTM ZNBAD2 _cod_data_source_file Born_ZNBAD2_1981_1546.cif _cod_data_source_block Cl4Se1 _cod_original_cell_volume 2174.796 _cod_chemical_formula_sum_orig 'Cl4 Se1' _cod_database_code 7221331 loop_ _symmetry_equiv_pos_as_xyz 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 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 Cl4 Cl-1 0.36907 0.24752 0.18566 1 0.0 Cl1 Cl-1 0.26097 0.52515 0.02627 1 0.0 Se1 Se+4 0.35957 0.52862 0.1825 1 0.0 Cl5 Cl-1 0.49879 0.51398 0.12659 1 0.0 Se2 Se+4 0.49686 0.23274 0.11036 1 0.0 Cl6 Cl-1 0.49814 0.01258 0.12433 1 0.0 Cl7 Cl-1 0.60359 0.24559 0.06652 1 0.0 Cl8 Cl-1 0.38603 0.24476 -0.03755 1 0.0 Cl3 Cl-1 0.37014 0.75085 0.1908 1 0.0 Cl2 Cl-1 0.26373 0.51587 0.2427 1 0.0