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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/78/9007856.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_9007856
loop_
_publ_author_name
'Krishnan, R.'
'Seshadri, T. P.'
_publ_section_title
;
 Structure of dipotassium galactose 1-phosphate pentahydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              2299
_journal_page_last               2302
_journal_paper_doi               10.1107/S0108270190000737
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     K2C6H11O9P(H2O)5
_chemical_formula_sum            'C6 H10 K2 O14 P'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.02
_cell_angle_gamma                90
_cell_length_a                   6.228
_cell_length_b                   14.600
_cell_length_c                   8.982
_cell_volume                     798.816
_database_code_amcsd             0010219
_exptl_crystal_density_diffrn    1.727
_cod_original_formula_sum        'K2 P C6 O14 H10'
_cod_database_code               9007856
_amcsd_formula_title             K2C6H11O9P(H2O)5
loop_
_space_group_symop_operation_xyz
x,y,z
-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 0.15580 0.16542 0.72930 0.03179
K2 0.81420 0.09890 0.29040 0.02926
P1 0.36030 0.38920 0.96740 0.01608
C1 0.56820 0.40930 0.74420 0.01836
C2 0.74450 0.35040 0.69610 0.01862
C3 0.65400 0.29500 0.55280 0.01874
C4 0.51910 0.35410 0.42930 0.01988
C5 0.34600 0.40540 0.49210 0.01862
C6 0.21320 0.46960 0.37600 0.02318
O1 0.41990 0.35530 0.80790 0.01887
O2 0.83690 0.28720 0.81180 0.02672
O3 0.83170 0.25130 0.50000 0.02850
O4 0.66100 0.41670 0.37310 0.02710
O5 0.45130 0.46120 0.61980 0.01976
O6 0.04570 0.51440 0.43310 0.03103
O7 0.21760 0.31370 0.00450 0.02330
O8 0.57810 0.39920 0.08060 0.02343
O9 0.24220 0.48140 0.93640 0.02736
Wat1 0.38080 0.15970 0.16510 0.03711
Wat2 0.57480 0.12670 0.84920 0.04483
Wat3 0.12460 0.03830 0.95610 0.03192
Wat4 0.90960 0.27390 0.19080 0.03939
Wat5 0.27380 0.12360 0.44370 0.04243