#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/02/9010292.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_9010292
loop_
_publ_author_name
'Komatsu, K.'
'Kagi, H.'
'Nagai, T.'
'Kuribayashi, T.'
'Parise, J. B.'
'Kudoh, Y.'
_publ_section_title
;
 Single-crystal X-ray diffraction study of high-pressure phases of KHCO3
 Sample: phase IV, P = 4.6 GPa
 Note: high-pressure polymorph of kalcinite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1270
_journal_page_last               1275
_journal_paper_doi               10.2138/am.2007.2392
_journal_volume                  92
_journal_year                    2007
_chemical_compound_source        Synthetic
_chemical_formula_structural     KHCO3
_chemical_formula_sum            'C K O3'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_cell_angle_alpha                115.92
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.024
_cell_length_b                   6.912
_cell_length_c                   4.1868
_cell_formula_units_Z            4
_cell_volume                     260.905
_database_code_amcsd             0004414
_diffrn_ambient_pressure         4.6e+06
_exptl_crystal_density_diffrn    2.523
_cod_original_formula_sum        'K C O3'
_cod_database_code               9010292
_amcsd_formula_title             KHCO3
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
_atom_site_U_iso_or_equiv
K 0.32167 0.58690 0.43450 0.01680
C 0.04560 0.70500 0.81910 0.01700
O1 0.08060 0.83520 0.69980 0.02180
O2 0.92440 0.66320 0.85840 0.02100
O3 0.13970 0.61200 0.93200 0.01910
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004414
