#------------------------------------------------------------------------------
#$Date: 2016-01-20 13:36:21 +0200 (Wed, 20 Jan 2016) $
#$Revision: 174616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100110.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1100110
loop_
_publ_author_name
'Chen, X.-L.'
'He, M.'
'Xu, Y.-P.'
'Li H.-Q.'
'Tu Q.-Y,'
_publ_section_title
;
KCaFCO~3~, from X-ray Powder Data
;
_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     'Ca F K (CO3)'
_chemical_formula_sum            'C2 Ca F K O3'
_chemical_name_systematic
;
Potassium calcium flurine-carbonate
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_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_formula_units_Z            1
_cell_length_a                   5.10093(7)
_cell_length_b                   5.10093(7)
_cell_length_c                   4.45510(7)
_cell_volume                     100.389(5)
_refine_ls_R_factor_all          0.08
_[local]_cod_chemical_formula_sum_orig 'C Ca F K (CO3)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100110
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
x,y,-z
-y,x-y,-z
-x+y,-x,-z
-y,-x,z
-x+y,y,z
x,x-y,z
-y,-x,-z
-x+y,y,-z
x,x-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
K K1+ 1 a 0 0 0 1 0 d
C C4+ 1 f .66667 .33333 .5 1 0 d
Ca Ca2+ 1 d .33333 .66667 .5 1 0 d
O O2- 3 k .8120(3) .1880(3) .5 1 0 d
F F1- 1 c .33333 .66667 0 1 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4+ 4.000
Ca2+ 2.000
K1+ 1.000
F1- -1.000
O2- -2.000