#------------------------------------------------------------------------------
#$Date: 2016-11-14 01:00:57 +0200 (Mon, 14 Nov 2016) $
#$Revision: 188420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007968.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_9007968
loop_
_publ_author_name
'Chen, X. L.'
'He, M.'
'Xu, Y. P.'
'Li, H. Q.'
'Tu, Q. Y.'
_publ_section_title
;
 KCaF(CO3) from X-ray powder data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i50
_journal_page_last               i51
_journal_paper_doi               10.1107/S1600536804005069
_journal_volume                  60
_journal_year                    2004
_chemical_formula_structural     KCaF(CO3)
_chemical_formula_sum            'C Ca F K O3'
_space_group_IT_number           187
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.10093
_cell_length_b                   5.10093
_cell_length_c                   4.45510
_cell_volume                     100.389
_exptl_crystal_density_diffrn    2.617
_cod_duplicate_entry             2203515
_cod_original_formula_sum        'K Ca C O3 F'
_cod_database_code               9007968
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,x-y,-z
-x+y,-x,-z
-y,-x,z
-y,x-y,z
-x+y,y,-z
x,y,-z
x,x-y,z
-x+y,-x,z
-y,-x,-z
-y,x-y,-z
-x+y,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.00000 0.00000 0.00000 0.01260
Ca 0.33333 0.66667 0.50000 0.01000
C 0.66667 0.33333 0.50000 0.01800
O 0.81200 0.18800 0.50000 0.01290
F 0.33333 0.66667 0.00000 0.01960