#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002206.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_2002206
_chemical_name_systematic          'Dibarium chromate(IV)'
_chemical_formula_structural       'Ba2 (Cr O4)'
_chemical_formula_sum              'Ba2 Cr O4'
_publ_section_title                'Zur Kristallstruktur von Ba2 Cr O4'
loop_
_publ_author_name
  'Mattausch, H J'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    407
_journal_year                      1974
_journal_page_first                129
_journal_page_last                 134
_cell_length_a                     7.67
_cell_length_b                     5.89
_cell_length_c                     10.39
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       469.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n 21 a'
_symmetry_Int_Tables_number        33
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cr4+   4.000
  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 0.0047 0.2432 1.1893 1.  0 d
  Ba2   Ba2+   4 a 0.8519 0.25 0.5838 1.  0 d
  Cr1   Cr4+   4 a 0.277 0.242 0.58 1.  0 d
  O1    O2-    4 a 0.523 0.19 0.577 1.  0 d
  O2    O2-    4 a 0.165 0.235 0.426 1.  0 d
  O3    O2-    4 a 0.325 0.993 0.157 1.  0 d
  O4    O2-    4 a 0.695 0.005 0.85 1.  0 d
_refine_ls_R_factor_all            0.096
_cod_database_code 2002206