#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/40/1534017.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_1534017 loop_ _publ_author_name 'Peterson, R.C.' 'Roeder, P.L.' 'Zhang Yousheng' _publ_section_title ; The atomic structure of siderotil, (Fe, Cu) S O4 * 5(H2 O) ; _journal_name_full 'Canadian Mineralogist' _journal_page_first 671 _journal_page_last 676 _journal_volume 41 _journal_year 2003 _chemical_formula_sum 'Cu0.27 Fe0.73 H10 O9 S' _chemical_name_systematic '(Cu0.27 Fe0.73) (S O4) (H2 O)5' _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.63 _cell_angle_beta 110.02 _cell_angle_gamma 105.19 _cell_formula_units_Z 2 _cell_length_a 6.292 _cell_length_b 10.632 _cell_length_c 6.072 _cell_volume 367.983 _citation_journal_id_ASTM CAMIA6 _cod_data_source_file Peterson_CAMIA6_2003_52.cif _cod_data_source_block H10Cu0.27Fe0.73O9S1 _cod_original_cell_volume 367.9832 _cod_original_formula_sum 'H10 Cu0.27 Fe0.73 O9 S1' _cod_database_code 1534017 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-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 O2 O-2 0.2628 0.3269 0.829 1 0.0 O4 O-2 0.0581 0.2988 0.4177 1 0.0 O8 O-2 0.7603 0.4061 0.0277 1 0.0 O7 O-2 0.4765 0.404 0.3171 1 0.0 Cu1 Cu+2 0 0 0 0.54 0.0 O1 O-2 0.9256 0.1519 0.705 1 0.0 O6 O-2 0.3097 0.1173 0.1807 1 0.0 Fe2 Fe+2 0.5 0.5 0 1 0.0 O3 O-2 0.8838 0.3748 0.6554 1 0.0 O9 O-2 0.4476 0.1302 0.6631 1 0.0 Fe1 Fe+2 0 0 0 0.46 0.0 O5 O-2 0.8283 0.075 0.1585 1 0.0 S1 S+6 0.0301 0.2886 0.6519 1 0.0