#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010588.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_9010588
loop_
_publ_author_name
'Grice, J. D.'
'Gault, R. A.'
'Rowe, R.'
'Johnsen, O.'
_publ_section_title
;
 Qaqarssukite-(Ce), a new barium-cerium fluorcarbonate mineral species from
 Qaqarssuk, Greenland
 Locality: Qaqarssuk, Greenland
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1137
_journal_page_last               1146
_journal_volume                  44
_journal_year                    2006
_chemical_formula_sum            'C2 Ba Ce F O6'
_chemical_name_mineral           Qaqarssukite-(Ce)
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.242
_cell_length_b                   7.242
_cell_length_c                   18.192
_cell_volume                     826.282
_exptl_crystal_density_diffrn    5.022
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5784'
_[local]_cod_chemical_formula_sum_orig 'Ce Ba C2 O6 F'
_cod_database_code               9010588
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,1/2+z
y,-x+y,-z
-x,-x+y,1/2-z
-x+y,-x,z
-x+y,y,1/2+z
-x,-y,-z
y,x,1/2-z
-y,x-y,z
x,x-y,1/2+z
x-y,x,-z
x-y,-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ce 0.34830 0.00000 0.25000 0.01500
Ba1 0.00000 0.00000 0.00000 0.01300
Ba2 0.66667 0.33333 0.05610 0.01520
C 0.13500 -0.21800 0.11300 0.01400
O1 0.24200 -0.00500 0.11600 0.02100
O2 0.07100 -0.31000 0.04900 0.02400
O3 0.59000 -0.09400 0.17500 0.02300
F1 0.66667 0.33333 0.70400 0.02000
F2 0.00000 0.00000 0.25000 0.06000
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
Ce 0.01400 0.01400 0.01700 0.00700 -0.01200 -0.00200
Ba1 0.01000 0.01000 0.01900 0.00530 0.00000 0.00000
Ba2 0.01500 0.01500 0.01600 0.00740 0.00000 0.00000
C 0.01000 0.01000 0.03000 0.00400 0.00100 0.00400
O1 0.03000 0.01100 0.02100 0.00800 0.00800 0.00300
O2 0.02000 0.02000 0.04000 0.01900 -0.00400 -0.00200
O3 0.02000 0.02000 0.04000 0.01600 0.00900 0.01100
F1 0.01800 0.01800 0.02000 0.00900 0.00000 0.00000
F2 0.04000 0.04000 0.09000 0.02000 0.00000 0.00000