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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/02/9010254.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_9010254
loop_
_publ_author_name
'Allan, D. R.'
'Marshall, W. G.'
'Pulham, C. R.'
_publ_section_title
;
 The high-pressure crystal structure of
 potassium hydrogen carbonate (KHCO3)
 Sample: P = 5.38 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1018
_journal_page_last               1025
_journal_paper_doi               10.2138/am.2007.2336
_journal_volume                  92
_journal_year                    2007
_chemical_formula_structural     KDCO14
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.297
_cell_angle_beta                 100.665
_cell_angle_gamma                108.892
_cell_length_a                   6.1393
_cell_length_b                   5.2958
_cell_length_c                   4.2228
_cell_volume                     125.931
_cell_formula_units_Z            2
_diffrn_ambient_pressure         5.38e+06
_exptl_crystal_density_diffrn    2.667
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010254
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K 0.30000 0.13000 0.28800
D 0.08870 0.70710 0.54100
C 0.22720 0.57200 0.91100
O1 0.20630 0.77300 0.74700
O2 0.10970 0.33300 0.77600
O3 0.37570 0.64300 0.17900
_database_code_amcsd 0004375
