#------------------------------------------------------------------------------ #$Date: 2013-05-02 22:20:16 +0300 (Thu, 02 May 2013) $ #$Revision: 84511 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/11/1511154.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_1511154 loop_ _publ_author_name 'Simonov, M.A.' 'Yamnova, N.A.' 'Belov, N.V.' _publ_section_title ; The distribution of the cations Sn, Fe3+, Fe2+, Mg in the crystal structure of Hulsite ; _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_page_first 1094 _journal_page_last 1097 _journal_volume 238 _journal_year 1978 _chemical_formula_sum 'B Fe2.04 Mg0.735 O5 Sn0.225' _chemical_name_systematic 'Sn.225 Fe.575 Fe1.465 Mg.735 (B O3) O2' _space_group_IT_number 10 _symmetry_space_group_name_Hall '-P 2y' _symmetry_space_group_name_H-M 'P 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 94.15 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.681 _cell_length_b 3.094 _cell_length_c 5.433 _cell_volume 179.074 _citation_journal_id_ASTM DANKAS _[local]_cod_data_source_file boron0-1_258.cif _[local]_cod_data_source_block B1Fe2.04Mg0.735O5Sn0.225 _[local]_cod_chemical_formula_sum_orig 'B1 Fe2.04 Mg0.735 O5 Sn0.225' _cod_original_cell_volume 179.0737 _cod_database_code 1511154 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z -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 Fe5 Fe+2 0.2746 0.5 0.2188 0.67 0.0 Fe3 Fe+3 0.5 0 0 0.5 0.0 Mg3 Mg+2 0.2746 0.5 0.2188 0.33 0.0 O1 O-2 0.304 0 0.5006 1 0.0 O2 O-2 0.4703 0.5 0.2452 1 0.0 Sn1 Sn+4 0 0 0 0.35 0.0 Mg2 Mg+2 0.5 0 0 0.4 0.0 B1 B+3 0.7593 0 0.2863 1 0.0 O4 O-2 0.8885 0 0.3062 1 0.0 Fe4 Fe+2 0.5 0 0.5 1 0.0 Sn2 Sn+4 0.5 0 0 0.1 0.0 Fe2 Fe+2 0 0.5 0.5 0.59 0.0 Fe1 Fe+3 0 0 0 0.65 0.0 O5 O-2 0.0914 0.5 0.1848 1 0.0 Mg1 Mg+2 0 0.5 0.5 0.41 0.0 O3 O-2 0.6958 0 0.0553 1 0.0