#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011955.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_9011955
loop_
_publ_author_name
'Leufer, U.'
'Tillmanns, E.'
_publ_section_title
;
 Die kristallstruktur von brenkit, Ca2F2CO3
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              261
_journal_page_last               266
_journal_volume                  27
_journal_year                    1980
_chemical_formula_sum            'C Ca2 F2 O3'
_chemical_name_mineral           Brenkite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.650
_cell_length_b                   7.550
_cell_length_c                   6.548
_cell_volume                     378.196
_exptl_crystal_density_diffrn    3.129
_[local]_cod_chemical_formula_sum_orig 'Ca2 C O3 F2'
_cod_database_code               9011955
_amcsd_database_code             AMCSD#0012394
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+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
Ca 0.00874 0.00671 0.01077 -0.00013 -0.00051 -0.00013
C 0.01152 0.00811 0.00849 0.00000 -0.00114 0.00000
O1 0.02482 0.00722 0.01646 0.00000 0.00722 0.00000
O2 0.01254 0.01241 0.02330 0.00203 0.00836 0.00519
F 0.01102 0.01431 0.01330 -0.00089 -0.00101 -0.00253
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.32447 0.16198 0.46489
C 0.00000 0.02830 0.25000
O1 0.00000 0.20020 0.25000
O2 0.36750 0.44510 0.32050
F 0.37980 0.12050 0.10100