#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002380.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_2002380
_chemical_name_systematic          'Barium dierbium niccolate'
_chemical_formula_structural       'Ba Er2 (Ni O5)'
_chemical_formula_sum              'Ba Er2 Ni O5'
_publ_section_title
;
Neue Verbindungen zum Ba Ni Nd O5 -Typ: Ba Ni Ln2 O5 (Ln = Sm, Gd, Ho,
Er, Tm).
;
loop_
_publ_author_name
  'Schiffler, S'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_volume                    118
_journal_year                      1987
_journal_page_first                741
_journal_page_last                 747
_cell_length_a                     3.7566(6)
_cell_length_b                     5.7374(21)
_cell_length_c                     11.3021(60)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       243.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I m m m'
_symmetry_Int_Tables_number        71
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Er3+   3.000
  Ni2+   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
  Ba1   Ba2+   2 a 0. 0. 0. 1.  0 d
  Er1   Er3+   4 j 0.5 0. 0.7032(3) 1.  0 d
  Ni1   Ni2+   2 c 0.5 0.5 0. 1.  0 d
  O1    O2-    8 l 0. 0.758(7) 0.351(4) 1.  0 d
  O2    O2-    2 d 0.5 0. 0.5 1.  0 d
_refine_ls_R_factor_all            0.103