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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014545.cif $
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#
# 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_9014545
loop_
_publ_author_name
'Thomas, J. O.'
'Tellgren, R.'
'Olovsson, I.'
_publ_section_title
;
 Hydrogen-bond studies. LXXXIV. An X-ray diffraction study
 of the structures of KHCO3 and KDCO3 at 298, 219 and 95 K
 Note: T = 298 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1155
_journal_page_last               1166
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C H K O3'
_chemical_name_mineral           Kalicinite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.631
_cell_angle_gamma                90
_cell_length_a                   15.1725
_cell_length_b                   5.6283
_cell_length_c                   3.7110
_cell_volume                     306.626
_database_code_amcsd             0018502
_exptl_crystal_density_diffrn    2.169
_[local]_cod_chemical_formula_sum_orig 'K H C O3'
_cod_database_code               9014545
loop_
_space_group_symop_operation_xyz
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
K 0.16533 0.02177 0.29533
H 0.01100 0.68200 -0.46500
C 0.11967 0.51500 -0.14363
O(1) 0.19329 0.52915 0.09482
O(2) 0.08221 0.31998 -0.27353
O(3) 0.07761 0.71772 -0.27448
_journal_paper_doi 10.1107/S0567740874004481