#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/09/9010981.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_9010981
loop_
_publ_author_name
'Nitta, I.'
'Tomiie, Y.'
'Koo, C. H.'
_publ_section_title
;
 On the relation among the results of various
 investigations on potassium bicarbonate, KHCO3
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica'
_journal_page_first              140
_journal_page_last               141
_journal_paper_doi               10.1107/S0365110X54000400
_journal_volume                  7
_journal_year                    1954
_chemical_formula_sum            'C 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                 104.52
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.176
_cell_length_b                   5.630
_cell_length_c                   3.708
_cell_volume                     306.696
_database_code_amcsd             0009158
_exptl_crystal_density_diffrn    2.146
_cod_original_formula_sum        'K C O3'
_cod_database_code               9010981
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_type_symbol
_atom_site_attached_hydrogens
K 0.16330 0.02100 0.30100 K 0
C 0.11770 0.52900 -0.15000 C 0
OI 0.19600 0.54100 0.07800 O 0
OII 0.08130 0.72500 -0.31700 O 0
OIII 0.07890 0.32000 -0.23300 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:20:28+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009158
