#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007907.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_9007907
loop_
_publ_author_name
'Skakle, J. M. S.'
'Wilson, M.'
'Feldman, J.'
_publ_section_title
;
 Dipotassium carbonate sesquihydrate: rerefinement against new intensity data
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i94
_journal_page_last               i97
_journal_paper_doi               10.1107/S1600536801016312
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     K2CO3*1.5H2O
_chemical_formula_sum            'C2 H6 K4 O9'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.7690
_cell_angle_gamma                90
_cell_length_a                   11.8175
_cell_length_b                   13.7466
_cell_length_c                   7.1093
_cell_formula_units_Z            4
_cell_volume                     992.340
_database_code_amcsd             0010365
_exptl_crystal_density_diffrn    2.212
_cod_original_formula_sum        'K4 C2 O9 H6'
_cod_database_code               9007907
_amcsd_formula_title             K2CO3*1.5H2O
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K1 0.00000 0.38193 0.25000 0.01984
K2 0.00000 0.68676 0.25000 0.02236
K3 0.35595 0.34998 0.45736 0.02332
C 0.19290 0.17350 0.15183 0.01595
O1 0.10641 0.22728 0.15315 0.02284
O2 0.29732 0.15119 0.33357 0.02139
O3 0.17704 0.14186 -0.03042 0.02750
O4 0.00000 -0.00112 0.25000 0.05090
H4A -0.05700 -0.03440 0.17200 0.04500
O5 0.14810 0.45886 0.08380 0.02970
H5A 0.17400 0.51480 0.13300 0.03600
H5B 0.18900 0.44500 0.04600 0.05400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010365
