#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002846.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_2002846
_chemical_name_systematic          'Barium lanthanum iron oxide (6/2/4/15)'
_chemical_formula_structural       'Ba6 La2 Fe4 O15'
_chemical_formula_sum              'Ba6 Fe4 La2 O15'
_publ_section_title
;
Ba6 La2 Fe4 O15: Ein Oxymetallat mit einem neuen Strukturtyp
;
loop_
_publ_author_name
  'Mevs, H'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    157
_journal_year                      1990
_journal_page_first                173
_journal_page_last                 178
_cell_length_a                     11.904(10)
_cell_length_b                     11.904(10)
_cell_length_c                     7.111(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       872.7
_cell_formula_units_Z              2
_exptl_crystal_density_meas        5.9
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_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,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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  La3+   3.000
  Fe3+   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 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   2 b 0.3333 0.6667 0.4784(5) 1.  0 d
  Ba3   Ba2+   6 c 0.3471(1) 0.1735(1) 0.6648(4) 1.  0 d
  Ba4   Ba2+   6 c 0.9555(1) 0.4778(1) 0.3312(4) 0.33  0 d
  La1   La3+   6 c 0.9555(1) 0.4778(1) 0.3312(4) 0.67  0 d
  Fe1   Fe3+   6 c 0.1778(1) 0.8222(1) 0.6622(6) 1.  0 d
  Fe2   Fe3+   2 b 0.6667 0.3333 0.5238(8) 1.  0 d
  O1    O2-    6 c 0.415(1) 0.585(1) 0.166(3) 1.  0 d
  O2    O2-    6 c 0.752(1) 0.248(1) 0.340(3) 1.  0 d
  O3    O2-   12 d 0.674(1) 0.066(1) 0.024(2) 1.  0 d
  O4    O2-    6 c 0.806(2) 0.903(1) 0.762(3) 1.  0 d
_refine_ls_R_factor_all            0.032