#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/66/9016684.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_9016684
loop_
_publ_author_name
'Effenberger, H.'
'Langhof, H.'
_publ_section_title
;
 On the aplanarity of the CO3 group in buetschliite, dipotassium calcium
 dicarbonate, K2Ca(CO3)2: a further refinement of the atomic arrangement
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1299
_journal_page_last               1300
_journal_paper_doi               10.1107/S0108270184007721
_journal_volume                  40
_journal_year                    1984
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C2 Ca K2 O6'
_chemical_name_mineral           Butschliite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.3822
_cell_length_b                   5.3822
_cell_length_c                   18.156
_cell_volume                     455.481
_database_code_amcsd             0019193
_exptl_crystal_density_diffrn    2.606
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K2 Ca C2 O6'
_cod_database_code               9016684
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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 0.20927 0.02039
Ca 0.00000 0.00000 0.00000 0.01203
C 0.00000 0.00000 0.58831 0.01254
O 0.13776 -0.13776 0.58752 0.02001
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019193
