#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008804.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_1008804
_chemical_name_systematic
;
Barium zinc iron hexaferrate(III) (1/0.94/06.06/1)
;
_chemical_formula_structural       'Ba (Zn0.94 Fe0.06) (Fe6 O11)'
_chemical_formula_analytical       'Ba Zn0.94 Fe6.05 O11'
_chemical_formula_sum            'Ba Fe6.06 O11 Zn0.94'
_[local]_cod_chemical_formula_sum_orig 'Ba Fe6.06 O11 Zn.94'
_publ_section_title
;
Crystal structure and zinc location in the Ba Zn Fe6 O11 Y-type
hexagonal ferrite
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m H'
loop_
_publ_author_name
  'Collomb, A'
  'Muller, J'
  'Guitel, J C'
  'Desvignes, J M'
_journal_name_full                 'Journal of Magnetism and Magnetic Materials'
_journal_coden_ASTM                JMMMDC
_journal_volume                    78
_journal_year                      1989
_journal_page_first                77
_journal_page_last                 84
_cell_length_a                     5.875(1)
_cell_length_b                     5.875(1)
_cell_length_c                     43.571(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1302.4
_cell_formula_units_Z              6
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Zn2+   2.000
  Fe3+   2.940
  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+   6 c 0. 0. 0.29992(1) 1.  0 d
  Zn1   Zn2+   6 c 0. 0. 0.37610(2) 0.25(2)  0 d
  Fe1   Fe3+   6 c 0. 0. 0.37610(2) 0.75(2)  0 d
  Zn2   Zn2+   6 c 0. 0. 0.15227(2) 0.69(2)  0 d
  Fe2   Fe3+   6 c 0. 0. 0.15227(2) 0.31(2)  0 d
  Fe3   Fe3+   6 c 0. 0. 0.06522(2) 1.  0 d
  Fe4   Fe3+   3 b 0. 0. 0.5 1.  0 d
  Fe5   Fe3+  18 h 0.50317(5) 0.49683(5) 0.19073(1) 1.  0 d
  Fe6   Fe3+   3 a 0. 0. 0. 1.  0 d
  O1    O2-    6 c 0. 0. 0.41973(12) 1.  0 d
  O2    O2-    6 c 0. 0. 0.19738(12) 1.  0 d
  O3    O2-   18 h 0.15727(30) 0.84273(30) 0.02884(7) 1.  0 d
  O4    O2-   18 h 0.82936(27) 0.17064(27) 0.08511(7) 1.  0 d
  O5    O2-   18 h 0.17998(26) 0.82002(26) 0.13754(6) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0116(2) 0.0058(1) 0. 0.0116(2) 0. 0.0095(2)
  Zn1   0.0087(2) 0.0043(1) 0. 0.0087(2) 0. 0.0071(4)
  Fe1   0.0087(2) 0.0043(1) 0. 0.0087(2) 0. 0.0071(4)
  Zn2   0.0084(2) 0.0042(1) 0. 0.0084(2) 0. 0.0091(4)
  Fe2   0.0084(2) 0.0042(1) 0. 0.0084(2) 0. 0.0091(4)
  Fe3   0.0095(3) 0.0047(2) 0. 0.0095(3) 0. 0.0084(4)
  Fe4   0.0077(3) 0.0038(2) 0. 0.0077(3) 0. 0.0073(5)
  Fe5   0.0090(2) 0.0050(2) .00(1) 0.0090(2) .00(1) 0.0079(3)
  Fe6   0.0096(3) 0.0048(2) 0. 0.0096(3) 0. 0.0062(5)
  O1    0.0087(10) 0.0043(5) 0. 0.0087(10) 0. 0.0110(17)
  O2    0.006(1) 0.0030(5) 0. 0.006(1) 0. 0.0133(18)
  O3    0.0138(8) 0.0060(9) -0.0033(4) 0.0138(8) 0.0033(4) 0.0119(11)
  O4    0.0120(8) 0.0049(8) -0.0001(4) 0.0120(8) 0.0001(4) 0.0083(9)
  O5    0.0094(7) 0.0042(8) -0.0003(4) 0.0094(7) 0.0003(4) 0.0086(9)
_refine_ls_R_factor_all            0.029