#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/02/9010242.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_9010242
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 = 5.5 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     KHCO3
_chemical_formula_sum            'C H K O3'
_chemical_name_mineral           Kalicinite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.109
_cell_angle_beta                 100.743
_cell_angle_gamma                108.934
_cell_length_a                   6.1443
_cell_length_b                   5.2974
_cell_length_c                   4.2133
_cell_formula_units_Z            2
_cell_volume                     125.784
_database_code_amcsd             0004363
_diffrn_ambient_pressure         5.5e+06
_exptl_crystal_density_diffrn    2.643
_cod_original_formula_sum        'K H C O3'
_cod_database_code               9010242
_amcsd_formula_title             KHCO3
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K 0.29920 0.13430 0.29058
H 0.06590 0.69210 0.55240
C 0.23000 0.57370 0.90570
O1 0.20730 0.77740 0.74710
O2 0.10540 0.33260 0.76820
O3 0.36930 0.64050 0.17180
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004363
