#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000320.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_1000320
_chemical_name_systematic          'Dibarium cerium tris(carbonate) fluoride'
_chemical_formula_structural       'Ba2 Ce (C O3)3 F'
_chemical_formula_sum              'Ba2 Ce F O9'
_publ_section_title
;
Crystal growth and structures of rare earth fluorocarbonates: I.
Structures of BaSm(CO~3~)~2~F and Ba~3~La~2~(CO~3~)~5~F~2~: revision of
the corresponding huanghoite and cebaite type structures
;
loop_
_publ_author_name
  'Mercier, N'
  'Leblanc, M'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                195
_journal_page_last                 205
_cell_length_a                     13.365(3)
_cell_length_b                     5.097(1)
_cell_length_c                     6.638(1)
_cell_angle_alpha                  90
_cell_angle_beta                   106.45(2)
_cell_angle_gamma                  90
_cell_volume                       433.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ce3+   3.000
  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+   2 e 0.0751 0.25 0.2903 1.  0 d
  Ba2   Ba2+   2 e 0.4166 0.25 0.6904 1.  0 d
  Ce1   Ce3+   2 e 0.7613 0.25 -0.0119 1.  0 d
  F1    F1-    2 e 0.9277(2) 0.25 0.9108(5) 1.  0 d
  C1    C4+    2 e 0.7267(3) 0.25 0.5124(7) 1.  0 d
  C2    C4+    2 e 0.4278(3) 0.25 0.1735(7) 1.  0 d
  C3    C4+    2 e 0.1276(3) 0.25 0.7960(7) 1.  0 d
  O1    O2-    2 e 0.1836(3) 0.25 -0.0086(5) 1.  0 d
  O2    O2-    2 e 0.7010(3) 0.25 0.3109(6) 1.  0 d
  O3    O2-    2 e 0.4907(3) 0.25 0.3569(6) 1.  0 d
  O4    O2-    4 f 0.3981(2) 0.0312(5) 0.0760(4) 1.  0 d
  O5    O2-    4 f 0.2631(2) 0.9668(5) 0.3845(4) 1.  0 d
  O6    O2-    4 f 0.8959(2) -0.0294(5) 0.2976(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   0.0081(1) 0. 0.0025(1) 0.0102(1) 0. 0.0085(1)
  Ba2   0.0101(1) 0. 0.0022(1) 0.0084(1) 0. 0.0078(1)
  Ce1   0.0074(1) 0. 0.0023(1) 0.0064(1) 0. 0.0073(1)
  F1    0.0123(12) 0. 0.0036(10) 0.0201(15) 0. 0.0134(13)
  C1    0.0094(16) 0. 0.0019(14) 0.0101(17) 0. 0.0115(19)
  C2    0.0092(16) 0. 0.0024(14) 0.0095(19) 0. 0.0114(18)
  C3    0.0092(15) 0. 0.0048(13) 0.0132(19) 0. 0.0100(17)
  O1    0.0132(14) 0. 0.0022(11) 0.0152(16) 0. 0.0112(15)
  O2    0.0160(15) 0. 0.0043(12) 0.0229(19) 0. 0.0105(15)
  O3    0.0152(14) 0. 0.0008(11) 0.0164(17) .0(100) 0.0100(15)
  O4    0.0140(9) -0.0039(8) 0.0042(8) 0.0092(10) -0.0025(8) 0.0174(11)
  O5    0.0184(10) -0.0006(9) 0.0005(8) 0.009(1) 0.0029(8) 0.0154(11)
  O6    0.0184(10) -0.0013(9) 0.0026(8) 0.0101(11) -0.0020(8) 0.0144(10)
_refine_ls_R_factor_all            0.019
_cod_database_code 1000320