#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000331.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_1000331
_chemical_name_systematic          'Dibarium gadolinium dicarbonate trifluoride'
_chemical_formula_structural       'Ba2 Gd (C O3)2 F3'
_chemical_formula_sum              'Ba2 F3 Gd O6'
_publ_section_title
;
Synthesis and crystal structure of fluorocarbonates
Ba~2~M(CO~3~)~2~F~3~ (M=Y,Gd)
;
loop_
_publ_author_name
  'Mercier, N'
  'Leblanc, M'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    28
_journal_year                      1991
_journal_page_first                727
_journal_page_last                 735
_cell_length_a                     9.513(1)
_cell_length_b                     6.978(1)
_cell_length_c                     11.864(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       787.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P b c n'
_symmetry_Int_Tables_number        60
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Gd3+   3.000
  F1-   -1.000
  O2-   -2.000
  C4+    4.000
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+   8 d 0.6200(1) 0.2394(1) 0.4285(1) 1.  0 d
  Gd1   Gd3+   4 c 0. 0.2738(2) 0.25 1.  0 d
  F1    F1-    8 d 0.5958(3) 0.8509(4) 0.4238(2) 1.  0 d
  F2    F1-    4 c 0. 0.6067(6) 0.25 1.  0 d
  O1    O2-    8 d 0.1888(4) 0.0395(5) 0.2198(3) 1.  0 d
  O2    O2-    8 d 0.0895(3) 0.0205(5) 0.3875(3) 1.  0 d
  O3    O2-    8 d 0.2984(4) 0.8803(5) 0.3591(3) 1.  0 d
  C1    C4+    8 d 0.1946(4) 0.9779(6) 0.3225(4) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0095(1) -0.0001(1) 0.0002(1) 0.0091(1) .0000(1) 0.0083(1)
  Gd1   0.0062(3) 0. 0.0003(1) 0.0082(1) 0. 0.0072(1)
  F1    0.0116(11) -0.0017(9) -0.0002(10) 0.0118(11) .0000(9) 0.0126(11)
  F2    0.0183(18) 0. 0.0071(17) 0.0104(16) 0. 0.0174(18)
  O1    0.0136(13) 0.0026(12) 0.0006(11) 0.0167(14) 0.0001(11) 0.0075(12)
  O2    0.0099(12) 0.0006(10) 0.0041(11) 0.0137(13) -0.0003(11) 0.0116(13)
  O3    0.0123(13) 0.0062(12) 0.0005(12) 0.0177(15) 0.0041(13) 0.0163(14)
_refine_ls_R_factor_all            0.025
_cod_database_code 1000331