#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1006004.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_1006004
_chemical_name_systematic          'Barium iron(III) aluminate *'
_chemical_formula_structural       'Ba Fe5.64 Al6.36 O19'
_chemical_formula_sum              'Al6.36 Ba Fe5.64 O19'
_publ_section_title
;
X-ray profile analysis of cation distribution in Sr Al~x~ Fe~12-x~
O~19~ solid solution
;
loop_
_publ_author_name
  'Sandiumenge, F'
  'Gali, S'
  'Rodriguez, J'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    23
_journal_year                      1988
_journal_page_first                685
_journal_page_last                 692
_cell_length_a                     5.7473(5)
_cell_length_b                     5.7473(5)
_cell_length_c                     22.585(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       646.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
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_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Fe3+   3.000
  Al3+   3.000
  O2-   -2.000
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
  Ba1   Ba2+   2 d 0.6667 0.3333 0.25 1.  0 d
  Fe1   Fe3+   2 a 0. 0. 0. 0.04(2)  0 d
  Al1   Al3+   2 a 0. 0. 0. 0.96(2)  0 d
  Fe2   Fe3+   4 e 0. 0. 0.25733(4) 0.36(2)  0 d
  Al2   Al3+   4 e 0. 0. 0.25733(4) 0.14(2)  0 d
  Fe3   Fe3+   4 f 0.3333 0.6667 0.02713(2) 0.71(2)  0 d
  Al3   Al3+   4 f 0.3333 0.6667 0.02713(2) 0.29(2)  0 d
  Fe4   Fe3+   4 f 0.3333 0.6667 0.19030(2) 0.65(2)  0 d
  Al4   Al3+   4 f 0.3333 0.6667 0.19030(2) 0.35(2)  0 d
  Fe5   Fe3+  12 k 0.16868 0.33735(7) -0.10825(1) 0.36(1)  0 d
  Al5   Al3+  12 k 0.16868 0.33735(7) -0.10825(1) 0.64(1)  0 d
  O1    O2-    4 e 0. 0. 0.15094(13) 1.  0 d
  O2    O2-    4 f 0.3333 0.6667 -0.05454(12) 1.  0 d
  O3    O2-    6 h 0.18213 0.36426(47) 0.25 1.  0 d
  O4    O2-   12 k 0.15647 0.31297(35) 0.05192(8) 1.  0 d
  O5    O2-   12 k 0.5026 1.00520(34) 0.14957(8) 1.  0 d
_refine_ls_R_factor_all            0.0753
_cod_database_code 1006004