#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002121.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_2002121
_chemical_name_systematic          'Barium nickel scandium oxide (1/2/8/15)'
_chemical_formula_structural       'Ba Ni2 Sc8 O15'
_chemical_formula_sum              'Ba Ni2 O15 Sc8'
_publ_section_title
;
Zur Kenntnis der metastabilen Verbindung Ba Ni2 Sc8 O15
;
loop_
_publ_author_name
  'Schiffler, S'
  'Muller-Buschbaum, H'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    124
_journal_year                      1986
_journal_page_first                229
_journal_page_last                 234
_cell_length_a                     12.0083(31)
_cell_length_b                     10.7399(30)
_cell_length_c                     9.7504(57)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1257.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c a'
_symmetry_Int_Tables_number        64
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2-y,1/2+z'
  'x,1/2+y,1/2-z'
  '-x,-y,-z'
  '-x,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'
  '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'
  '1/2-x,y,1/2-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Sc3+   3.000
  Ni2+   2.000
  Ba2+   2.000
  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
  Sc1   Sc3+   8 f 0. 0.3126(8) 0.137(1) 1.  0 d
  Sc2   Sc3+  16 g 0.3680(6) 0.0840(7) 0.1468(6) 1.  0 d
  Ni1   Ni2+  16 g 0.2599(4) 0.1623(5) 0.6135(5) 0.5  0 d
  Sc3   Sc3+  16 g 0.2599(4) 0.1623(5) 0.6135(5) 0.5  0 d
  Ba1   Ba2+   4 a 0. 0. 0. 1.  0 d
  O1    O2-    8 d 0.759(3) 0.5 0.5 1.  0 d
  O2    O2-    8 e 0.25 0.186(2) 0.25 1.  0 d
  O3    O2-   16 g 0.869(2) 0.912(2) 0.258(3) 1.  0 d
  O4    O2-    8 f 0. 0.642(3) 0.262(4) 1.  0 d
  O5    O2-   16 g 0.632(2) 0.268(2) 0.501(3) 1.  0 d
  O6    O2-    4 b 0.5 0.5 0.5 1.  0 d
_refine_ls_R_factor_all            0.068