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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007777.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_9007777
loop_
_publ_author_name
'Weichsel, A.'
'Lis, T.'
_publ_section_title
;
 Structure of silver(I) barium phosphoenolpyruvate trihydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              962
_journal_page_last               965
_journal_paper_doi               10.1107/S0108270189010188
_journal_volume                  46
_journal_year                    1990
_chemical_formula_structural     AgBaC3H2O6P.3H2O
_chemical_formula_sum            'C3 H8 Ag Ba O9 P'
_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                 90.57
_cell_angle_gamma                90
_cell_length_a                   6.578
_cell_length_b                   23.811
_cell_length_c                   6.610
_cell_formula_units_Z            4
_cell_volume                     1035.265
_database_code_amcsd             0010137
_exptl_crystal_density_diffrn    2.979
_cod_original_formula_sum        'Ba Ag P O9 C3 H8'
_cod_database_code               9007777
_amcsd_formula_title             AgBaC3H2O6P.3H2O
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
Ba 0.75284 0.68488 0.47973 0.01300
Ag 0.09055 0.55547 0.47839 0.03000
P 0.28669 0.67253 0.75315 0.01200
O1 0.39450 0.72250 0.66830 0.02200
O2 0.11060 0.65109 0.63150 0.02700
O3 0.24430 0.67658 0.97850 0.02100
O4 0.47250 0.62561 0.73370 0.01800
O5 0.76830 0.57050 0.58070 0.02800
O6 0.65850 0.48750 0.68970 0.02400
O7 0.50670 0.74946 0.19860 0.02400
O8 0.93960 0.61638 0.16630 0.04000
O9 0.51310 0.61717 0.22520 0.03600
C1 0.64280 0.53963 0.66760 0.01600
C2 0.45670 0.56833 0.75280 0.01500
C3 0.30390 0.54037 0.83610 0.02300
H3 0.17600 0.55900 0.91100 0.03800
H31 0.31100 0.49600 0.86000 0.02800
H7 0.63200 0.75800 0.12900 0.09100
H71 0.42100 0.72500 0.11700 0.06000
H8 0.04100 0.63300 0.07900 0.04100
H81 0.81600 0.60700 0.09100 0.05100
H9 0.50500 0.57700 0.20800 0.13000
H91 0.42300 0.63600 0.13100 0.02400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010137
