#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/22/2002220.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_2002220
_chemical_name_systematic
;
Strontium heptairon(III) pentaaluminium oxide
;
_chemical_formula_structural       'Sr Fe7 Al5 O19'
_chemical_formula_sum              'Al5 Fe7 O19 Sr'
_publ_section_title                'Zur Metallverteilung in Sr Fe7 Al5 O19'
loop_
_publ_author_name
  'Pausch, H'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (2,1947-32,1977)
;
_journal_volume                    31
_journal_year                      1976
_journal_page_first                1148
_journal_page_last                 1148
_cell_length_a                     5.714
_cell_length_b                     5.714
_cell_length_c                     22.784
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       644.2
_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
  Sr2+   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
  Sr1   Sr2+   2 d 0.3333 0.6667 0.75 1.  0 d
  Fe1   Fe3+   2 a 0. 0. 0. 1.  0 d
  Fe2   Fe3+   4 f 0.3333 0.6667 0.027 0.75  0 d
  Fe3   Fe3+   4 f 0.3333 0.6667 0.187 1.  0 d
  Fe4   Fe3+  12 k 0.168 0.336 0.895 0.4167  0 d
  Al1   Al3+   2 b 0. 0. 0.25 1.  0 d
  Al2   Al3+   4 f 0.3333 0.6667 0.027 0.25  0 d
  Al3   Al3+  12 k 0.168 0.336 0.895 0.5833  0 d
  O1    O2-    4 e 0. 0. 0.142 1.  0 d
  O2    O2-    4 f 0.3333 0.6667 0.945 1.  0 d
  O3    O2-    6 h 0.179 0.358 0.25 1.  0 d
  O4    O2-   12 k 0.146 0.292 0.05 1.  0 d
  O5    O2-   12 k 0.509 1.018 0.147 1.  0 d
_refine_ls_R_factor_all            0.07
_cod_database_code 2002220