#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1000394.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_1000394
_chemical_name_systematic          'Barium copper carbonate difluoride'
_chemical_formula_structural       'Ba Cu (C O3) F2'
_chemical_formula_sum              'Ba Cu F2 O3'
_publ_section_title
;
Revision of the structure of Ba Cu (C O3) F2 by neutron diffraction
;
loop_
_publ_author_name
  'Leblanc, M'
  'Mercier, N'
  'Attfield, J - P'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    32
_journal_year                      1995
_journal_page_first                535
_journal_page_last                 538
_cell_length_a                     4.8866(6)
_cell_length_b                     8.531(1)
_cell_length_c                     9.582(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       399.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c m'
_symmetry_Int_Tables_number        57
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  'x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,y,1/2-z'
  '-x,1/2+y,z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  F1-   -1.000
  C4+    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 c 0.2733(5) 0.25 0. 1.  0 d
  Cu1   Cu2+   4 d 0.7521(4) 0.4139(3) 0.25 1.  0 d
  F1    F1-    8 e 0.7599(4) 0.4144(3) 0.4489(1) 1.  0 d
  C1    C4+    4 d 0.2117(4) 0.5843(4) 0.25 1.  0 d
  O1    O2-    4 d 0.2851(5) 0.4410(3) 0.25 1.  0 d
  O2    O2-    4 d -0.0480(4) 0.6171(3) 0.25 1.  0 d
  O3    O2-    4 d 0.6183(5) 0.1957(3) 0.25 1.  0 d
_refine_ls_R_factor_all            0.017