#------------------------------------------------------------------------------ #$Date: 2015-10-09 14:59:17 +0300 (Fri, 09 Oct 2015) $ #$Revision: 161887 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/48/1534848.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_1534848 loop_ _publ_author_name 'Gutzmann, A.' 'Naether, C.' 'Bensch, W.' _publ_section_title ; Synthesis, crystal structure and optical properties of A3 Zr2 P5 S18 (A = Rb, Cs): the first quaternary zirconium thiophosphates ; _journal_name_full 'Solid State Sciences' _journal_page_first 205 _journal_page_last 211 _journal_volume 6 _journal_year 2004 _chemical_formula_sum 'Cs3 P5 S18 Zr2' _chemical_name_systematic 'Cs3 (Zr2 P5 S18)' _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90 _cell_angle_beta 94.26 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.2882 _cell_length_b 9.956 _cell_length_c 34.061 _cell_volume 3141.032 _citation_journal_id_ASTM SSSCFJ _cod_data_source_file Gutzmann_SSSCFJ_2004_1147.cif _cod_data_source_block Cs3P5S18Zr2 _cod_database_code 1534848 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,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 S4 S-2 0.80386 0.48838 0.8452 1 0.0 S16 S-2 0.33084 0.64629 0.85645 1 0.0 S7 S-2 0.76221 0.25115 0.96557 1 0.0 S13 S-2 0.76447 0.03521 0.53571 1 0.0 S3 S-2 0.50527 0.31674 0.80994 1 0.0 S1 S-2 -0.17755 0.29873 0.76487 1 0.0 S5 S-2 0.60165 0.82089 0.83127 1 0.0 Cs3 Cs+1 0.19878 0.14069 0.745277 1 0.0 S8 S-2 0.73984 -0.25429 0.61185 1 0.0 Zr1 Zr+4 0.5629 0.08671 0.845376 1 0.0 S18 S-2 0.45749 -0.22801 0.67163 1 0.0 S15 S-2 0.64195 0.9767 0.91336 1 0.0 S2 S-2 0.51993 0.3215 0.71041 1 0.0 Zr2 Zr+4 0.66903 -0.20851 0.536418 1 0.0 S6 S-2 0.47563 0.25613 0.89773 1 0.0 S10 S-2 0.46005 0.26353 0.54921 1 0.0 Cs2 Cs+1 0.61093 0.60856 0.931858 1 0.0 S14 S-2 0.62895 0.46396 1.02641 1 0.0 P2 P+5 0.38288 0.81108 0.82601 1 0.0 P5 P+5 0.46266 0.46572 0.55557 1 0.0 P4 P+5 0.52801 -0.27956 0.62076 1 0.0 S17 S-2 0.48963 0.50633 0.61702 1 0.0 P3 P+5 0.58755 0.14925 0.94132 1 0.0 S12 S-2 0.43115 -0.18584 0.57272 1 0.0 Cs1 Cs+1 0.61787 0.09605 0.63661 1 0.0 P1 P+5 0.59579 0.24675 0.76127 1 0.0 S11 S-2 0.96635 0.61233 0.98763 1 0.0 S9 S-2 0.59117 0.04521 0.76982 1 0.0