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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004472.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004472
loop_
_publ_author_name
'Krivovichev, S. V.'
'Filatov, S. K.'
'Zaitsev, A. N.'
_publ_section_title
;The crystal structure of kukharenkoite-(Ce), Ba2REE(CO3)3F,and an
 interpretation based on cation-coordinated F tetrahedra
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              809
_journal_page_last               815
_journal_volume                  36
_journal_year                    1998
_chemical_formula_sum            'C3 Ba2 Ce F O9'
_chemical_name_mineral           Kukharenkoite-(Ce)
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.56
_cell_angle_gamma                90
_cell_length_a                   13.374
_cell_length_b                   5.1011
_cell_length_c                   6.653
_cell_volume                     435.056
_exptl_crystal_density_diffrn    4.686
_[local]_cod_chemical_formula_sum_orig 'Ba2 Ce F C3 O9'
_cod_database_code               9004472
_amcsd_database_code             AMCSD#0005506
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba1 0.01810 0.01720 0.01680 0.00000 0.00420 0.00000
Ba2 0.02060 0.01420 0.01520 0.00000 0.00340 0.00000
Ce 0.01770 0.01130 0.01420 0.00000 0.00360 0.00000
F 0.03200 0.02400 0.02300 0.00000 0.00400 0.00000
C1 0.02000 0.01200 0.02100 0.00000 0.00000 0.00000
C2 0.02400 0.01200 0.02200 0.00000 0.00900 0.00000
C3 0.01900 0.02200 0.01600 0.00000 0.00400 0.00000
O1 0.03700 0.02000 0.01300 0.00000 0.00100 0.00000
O2 0.03800 0.03800 0.01400 0.00000 0.00700 0.00000
O3 0.03200 0.02100 0.01700 0.00000 0.00300 0.00000
O4 0.03000 0.01900 0.02900 -0.00300 0.00900 -0.00500
O5 0.03200 0.01400 0.02700 0.00000 0.00000 0.00300
O6 0.03700 0.01500 0.02200 -0.00500 0.00400 -0.00400
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba1 0.07490 0.25000 0.29000 0.01750
Ba2 0.41615 0.25000 0.68880 0.01700
Ce 0.76096 0.25000 0.98840 0.01460
F 0.92830 0.25000 0.91100 0.02700
C1 0.72590 0.25000 0.50900 0.01800
C2 0.42680 0.25000 0.17400 0.01900
C3 0.12730 0.25000 0.79400 0.01900
O1 0.18260 0.25000 0.99100 0.02500
O2 0.69960 0.25000 0.31000 0.03000
O3 0.48990 0.25000 0.35800 0.02400
O4 0.39930 0.03100 0.07700 0.02600
O5 0.26250 0.96500 0.38600 0.02600
O6 0.89690 0.97000 0.30000 0.02500