#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/86/1528603.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_1528603 loop_ _publ_author_name 'Jandali, M.Z.' 'Eulenberger, G.' 'Hahn, H.' _publ_section_title ; Synthese und Kristallstruktur von Ti P2 S6 ; _journal_name_full 'Zeitschrift fuer Anorganische und Allgemeine Chemie' _journal_page_first 39 _journal_page_last 44 _journal_volume 470 _journal_year 1980 _chemical_formula_sum 'P2 S6 Ti' _chemical_name_systematic 'Ti (P2 S6)' _space_group_IT_number 43 _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.842 _cell_length_b 7.44 _cell_length_c 21.535 _cell_volume 1737.110 _citation_journal_id_ASTM ZAACAB _cod_data_source_file Jandali_ZAACAB_1980_38.cif _cod_data_source_block P2S6Ti1 _cod_original_cell_volume 1737.11 _cod_original_formula_sum 'P2 S6 Ti1' _cod_database_code 1528603 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z -x+1/4,y+1/4,z+1/4 x+3/4,-y+3/4,z+1/4 x,y+1/2,z+1/2 -x,-y+1/2,z+1/2 -x+1/4,y+3/4,z+3/4 x+3/4,-y+5/4,z+3/4 x+1/2,y,z+1/2 -x+1/2,-y,z+1/2 -x+3/4,y+1/4,z+3/4 x+5/4,-y+3/4,z+3/4 x+1/2,y+1/2,z -x+1/2,-y+1/2,z -x+3/4,y+3/4,z+1/4 x+5/4,-y+5/4,z+1/4 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 S3 S-2 0.7359 0.9938 0.1764 1 0.0 S1 S-2 0.5242 0.7638 0.2715 1 0.0 Ti1 Ti+4 0.25 0.25 0.1001 1 0.0 S2 S-2 0.4728 0.2649 0.1126 1 0.0 P1 P+4 0.5637 0.8843 0.1907 1 0.0