#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004534.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_9004534
loop_
_publ_author_name
'Grice, J. D.'
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 Crystal-structure determination of twinned kettnerite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              923
_journal_page_last               927
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'C Bi Ca F O4'
_chemical_name_mineral           Kettnerite
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.7976
_cell_length_b                   3.7976
_cell_length_c                   13.569
_cell_volume                     195.689
_exptl_crystal_density_diffrn    5.839
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5301'
_[local]_cod_cif_authors_sg_H-M  'P m m n'
_[local]_cod_chemical_formula_sum_orig 'Ca Bi C O4 F'
_cod_database_code               9004534
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.25000 0.25000 0.40000
Bi 0.25000 0.25000 0.09435
C 0.75000 0.75000 0.25580
O1 0.75000 0.25000 0.00000
O2 0.75000 0.75000 0.15760
O3 0.54600 0.25000 -0.29910
F 0.75000 0.25000 0.50000
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
Ca 0.00740 0.00740 0.00960 0.00000 0.00000 0.00000
Bi 0.01180 0.01180 0.00940 0.00000 0.00000 0.00000
C 0.01350 0.01350 0.00340 0.00000 0.00000 0.00000
O1 0.00710 0.00710 0.00910 0.00000 0.00000 0.00000
O2 0.03120 0.03120 0.00780 0.00000 0.00000 0.00000
O3 0.01480 0.01170 0.01980 0.00000 0.00470 0.00000
F 0.01250 0.01250 0.01140 0.00000 0.00000 0.00000