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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000330.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_1000330
_chemical_name_systematic          'Dibarium yttrium dicarbonate trifluoride'
_chemical_formula_structural       'Ba2 Y (C O3)2 F3'
_chemical_formula_sum              'Ba2 F3 O6 Y'
_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                     9.458(3)
_cell_length_b                     6.966(2)
_cell_length_c                     11.787(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       776.6
_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
  Y3+    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 0.6205(1) 0.2381(1) 0.4287(1) 1.  0 d
  Y1    Y3+    4 c 0. 0.2732(2) 0.25 1.  0 d
  F1    F1-    8 d 0.5945(5) 0.8489(7) 0.4211(4) 1.  0 d
  F2    F1-    4 c 0. 0.6019(10) 0.25 1.  0 d
  O1    O2-    8 d 0.1865(6) 0.0440(9) 0.2185(4) 1.  0 d
  O2    O2-    8 d 0.0902(5) 0.0194(9) 0.3878(5) 1.  0 d
  O3    O2-    8 d 0.2989(5) 0.8793(10) 0.3553(5) 1.  0 d
  C1    C4+    8 d 0.1930(7) 0.9774(11) 0.3204(6) 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   0.0092(1) -0.0005(2) 0.0003(1) 0.0076(2) -0.0004(2) 0.0064(1)
  Y1    0.0059(3) 0. -0.0002(3) 0.0072(5) 0. 0.0055(3)
  F1    0.013(2) -0.0042(15) -0.0019(15) 0.0104(20) -0.0007(20) 0.0088(20)
  F2    0.015(3) 0. 0.0076(25) 0.0114(30) 0. 0.0086(25)
  O1    0.0167(25) 0.0075(25) 0.0009(20) 0.0155(25) -0.0031(20) 0.0047(20)
  O2    0.0094(20) -0.0006(20) 0.006(2) 0.0099(25) 0.0016(20) 0.014(2)
  O3    0.0097(20) 0.0089(25) -0.0003(20) 0.0193(20) 0.0026(25) 0.0121(20)
_refine_ls_R_factor_all            0.028
_cod_database_code 1000330