#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002437.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_2002437
_chemical_name_systematic          'Barium dinickel octachromium oxide'
_chemical_formula_structural       'Ba (Ni2 Cr8) O15'
_chemical_formula_sum              'Ba Cr8 Ni2 O15'
_publ_section_title
;
Notiz ueber ein Oxochromat der Formel Ba Ni2 Cr8 O15
;
loop_
_publ_author_name
  'Cuno, E'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    146
_journal_year                      1989
_journal_page_first                L11
_journal_page_last                 L13
_cell_length_a                     10.047(2)
_cell_length_b                     11.452(2)
_cell_length_c                     9.333(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1073.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C c m b'
_symmetry_Int_Tables_number        64
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '1/2-x,y,1/2+z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,z'
  '1/2+x,-y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,-z'
  '-x,1/2+y,1/2+z'
  'x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,z'
  'x,1/2-y,1/2-z'
  '-x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ni2+   2.000
  Cr3+   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+   4 a 0. 0. 0. 1.  0 d
  Ni1   Ni2+  16 g 0.1639(1) 0.2458(1) 0.1172(1) 0.2  0 d
  Cr1   Cr3+  16 g 0.1639(1) 0.2458(1) 0.1172(1) 0.8  0 d
  Ni2   Ni2+  16 g 0.4142(1) 0.6272(1) 0.3583(1) 0.2  0 d
  Cr2   Cr3+  16 g 0.4142(1) 0.6272(1) 0.3583(1) 0.8  0 d
  Ni3   Ni2+   8 f 0.1828(1) 0. 0.3636(1) 0.2  0 d
  Cr3   Cr3+   8 f 0.1828(1) 0. 0.3636(1) 0.8  0 d
  O1    O2-   16 g 0.2374(4) 0.1279(3) 0.5042(5) 1.  0 d
  O2    O2-   16 g 0.5881(4) 0.1292(4) 0.2429(5) 1.  0 d
  O3    O2-    8 e 0.3221(5) 0.25 0.25 1.  0 d
  O4    O2-    8 f 0.3480(6) 0. 0.2567(7) 1.  0 d
  O5    O2-    8 d 0. 0.2581(5) 0. 1.  0 d
  O6    O2-    4 b 0. 0.5 0. 1.  0 d
_refine_ls_R_factor_all            0.045