#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/21/2002184.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_2002184 loop_ _publ_author_name 'Harder, M' 'Mueller-Buschbaum, Hk' _publ_section_title 'Ca Fe6 Al6 O19 mit Magnetoplumbitstruktur' _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (2,1947-32,1977) ; _journal_page_first 833 _journal_page_last 834 _journal_volume 32 _journal_year 1977 _chemical_formula_structural 'Ca Fe6 Al6 O19' _chemical_formula_sum 'Al6 Ca Fe6 O19' _chemical_name_systematic 'Calcium hexairon(III) hexaaluminium oxide' _space_group_IT_number 194 _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 194 _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 5.628 _cell_length_b 5.628 _cell_length_c 22.07999 _cell_volume 605.7 _refine_ls_R_factor_all 0.09 _cod_database_code 2002184 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z -y,-x,z y-x,y,z x,x-y,z -x,-y,-z y,y-x,-z x-y,x,-z y,x,-z x-y,-y,-z -x,y-x,-z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z x,y,1/2-z -y,x-y,1/2-z y-x,-x,1/2-z -y,-x,1/2-z y-x,y,1/2-z x,x-y,1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ca1 Ca2+ 2 d 0.3333 0.6667 0.75 1. 0 d Al1 Al3+ 2 a 0. 0. 0. 0.5 0 d Fe1 Fe3+ 2 a 0. 0. 0. 0.5 0 d Al2 Al3+ 2 b 0. 0. 0.25 0.5 0 d Fe2 Fe3+ 2 b 0. 0. 0.25 0.5 0 d Al3 Al3+ 4 f 0.3333 0.6667 0.0291 0.25 0 d Fe3 Fe3+ 4 f 0.3333 0.6667 0.0291 0.75 0 d Al4 Al3+ 4 f 0.3333 0.6667 0.1904 0.25 0 d Fe4 Fe3+ 4 f 0.3333 0.6667 0.1904 0.75 0 d Al5 Al3+ 12 k 0.169 0.338 0.8911 0.6667 0 d Fe5 Fe3+ 12 k 0.169 0.338 0.8911 0.3333 0 d O1 O2- 4 f 0.3333 0.6667 0.149 1. 0 d O2 O2- 4 f 0.3333 0.6667 0.944 1. 0 d O3 O2- 6 h 0.181 0.362 0.25 1. 0 d O4 O2- 12 k 0.15 0.3 0.052 1. 0 d O5 O2- 12 k 0.504 0.008 0.148 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Al3+ 3.000 Fe3+ 3.000 O2- -2.000