#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/30/9003086.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_9003086
loop_
_publ_author_name
'Kagi, H.'
'Nagai, T.'
'Loveday, J. S.'
'Wada, C.'
'Parise, J. B.'
_publ_section_title
;
 Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa
 and local structural changes around hydrogen atoms
 Sample: at P = 2.3 GPa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1446
_journal_page_last               1451
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     K(HCO3)
_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                 101.94
_cell_angle_gamma                90
_cell_length_a                   14.481
_cell_length_b                   5.510
_cell_length_c                   3.616
_cell_formula_units_Z            4
_cell_volume                     282.280
_diffrn_ambient_pressure         2.3e+06
_exptl_crystal_density_diffrn    2.379
_cod_original_formula_sum        'K C D O3'
_cod_database_code               9003086
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
K1 0.16400 0.01400 0.28500
C1 0.12000 0.53900 -0.10800
D1 0.01100 0.69900 -0.43200
O1 0.19600 0.53400 0.12700
O2 0.08000 0.72200 -0.29400
O3 0.08300 0.32100 -0.25400
_database_code_amcsd 0003175
