#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/02/9010247.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_9010247
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)
 Note: Kalicinite-type structure
 Sample: P = 1.67 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     KDCO7
_chemical_formula_sum            'C D K O3'
_chemical_name_mineral           'Kalicinite (deuterated)'
_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                 102.527
_cell_angle_gamma                90
_cell_length_a                   14.663
_cell_length_b                   5.5384
_cell_length_c                   3.6323
_cell_formula_units_Z            4
_cell_volume                     287.955
_diffrn_ambient_pressure         1.67e+06
_exptl_crystal_density_diffrn    2.333
_cod_original_formula_sum        'K D C O3'
_cod_database_code               9010247
loop_
_symmetry_equiv_pos_as_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 0.16640 0.02700 0.30900
D 0.01320 0.70100 0.54500
C 0.11810 0.53400 0.86500
O1 0.19410 0.54700 0.11300
O2 0.07260 0.72500 0.72500
O3 0.08550 0.32800 0.73900
_database_code_amcsd 0004368
