#------------------------------------------------------------------------------ #$Date: 2015-07-10 15:28:33 +0300 (Fri, 10 Jul 2015) $ #$Revision: 142361 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/21/1522141.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_1522141 loop_ _publ_author_name 'Wang, X.-Q.' 'Liu, L.-M.' 'Jacobson, A.J.' _publ_section_title ; Synthesis and structures of yttrium-transition metal sulfates Y M (O H)3 (S O4), M = Ni, Cu ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 641 _journal_page_last 646 _journal_volume 147 _journal_year 1999 _chemical_formula_sum 'Cu H3 O7 S Y' _chemical_name_systematic 'Y Cu (O H)3 (S O4)' _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 4 _cell_length_a 13.9557 _cell_length_b 6.1349 _cell_length_c 6.3528 _cell_volume 543.907 _citation_journal_id_ASTM JSSCBI _cod_data_source_file Wang_JSSCBI_1999_363.cif _cod_data_source_block H3Cu1O7S1Y1 _cod_original_cell_volume 543.9066 _cod_chemical_formula_sum_orig 'H3 Cu1 O7 S1 Y1' _cod_database_code 1522141 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 S1 S+6 0.1922 0.25 0.7656 1 0.0 O1 O-2 0.136 0.25 0.9614 1 0.0 O3 O-2 0.3297 0.9447 0.14 1 0.0 O2 O-2 0.2959 0.25 0.8085 1 0.0 Y1 Y+3 0.418 0.25 0.0613 1 0.0 Cu1 Cu+2 0.5 0 0.5 1 0.0 O4 O-2 0.4635 0.9909 0.8026 1 0.0 O5 O-2 0.4194 0.25 0.4361 1 0.0