#------------------------------------------------------------------------------
#$Date: 2017-10-06 18:24:22 +0200 (vie 06 de oct de 2017) $
#$Revision: 201816 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/65/9016501.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_9016501
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 = 95 K
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1155
_journal_page_last               1166
_journal_paper_doi               10.1107/S0567740874004481
_journal_volume                  30
_journal_year                    1974
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C D 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                 103.953
_cell_angle_gamma                90
_cell_length_a                   15.1311
_cell_length_b                   5.6054
_cell_length_c                   3.6644
_cell_volume                     301.629
_database_code_amcsd             0018507
_exptl_crystal_density_diffrn    2.227
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9016501
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 0.16597 0.03652 0.29521
D 0.02000 0.69800 -0.44000
C 0.11996 0.52529 -0.14310
O(1) 0.19359 0.54843 0.09574
O(2) 0.08350 0.33109 -0.27406
O(3) 0.07649 0.73230 -0.27458
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018507
