#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/25/9012521.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_9012521
loop_
_publ_author_name
'Kang, H. Y.'
'Lee, W. C.'
'Wang, S. L.'
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of four layered
 vanadyl(IV) phosphate hydrates A(VO)2(PO4)2*4H2O (A=Co,Ca,Sr,Pb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4743
_journal_page_last               4748
_journal_paper_doi               10.1021/ic00049a007
_journal_volume                  31
_journal_year                    1992
_chemical_compound_source        Synthetic
_chemical_formula_structural     Pb(VO)2(PO4)2*4(H2O)
_chemical_formula_sum            'H6 O14 P2 Pb V2'
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.16
_cell_angle_gamma                90
_cell_length_a                   9.030
_cell_length_b                   9.021
_cell_length_c                   12.874
_cell_formula_units_Z            4
_cell_volume                     1032.266
_database_code_amcsd             0012707
_exptl_crystal_density_diffrn    3.868
_cod_original_formula_sum        'Pb V2 P2 O14 H6'
_cod_database_code               9012521
_amcsd_formula_title             Pb(VO)2(PO4)2*4(H2O)
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
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb 0.73479 0.19037 0.27927 0.01950
V1 0.85700 0.10960 0.98290 0.08100
V2 0.88050 0.61200 0.07180 0.08800
P1 0.61930 0.35830 0.02520 0.08500
P2 0.61900 0.85910 0.02720 0.08500
O1 0.87600 0.11300 0.10860 0.01700
O2 0.69700 0.26800 0.94710 0.01400
O3 0.99600 -0.05300 0.95490 0.01300
O4 0.69400 -0.04600 0.94980 0.01400
O5 0.00800 0.25800 0.95410 0.01300
O6 0.84600 0.62200 0.94700 0.01900
O7 0.73100 0.45900 0.09720 0.01300
O8 0.73500 0.76800 0.10330 0.01200
O9 0.03900 0.45700 0.09740 0.01200
O10 0.55200 0.25600 0.10130 0.01200
O11b 0.82900 0.09100 0.79150 0.01500
H11A 0.76200 0.11070 0.74030 0.05000
O12b 0.93700 0.60100 0.25860 0.01700
H12A 0.98990 0.70720 0.27330 0.05000
H12B 0.94960 0.53240 0.29920 0.05000
O13b 0.61800 0.46400 0.27530 0.01900
H13A 0.53440 0.42530 0.19950 0.05000
O14b 0.99300 0.30700 0.27950 0.01700
H14A 0.09270 0.31810 0.26220 0.05000
H14B 0.98100 0.18960 0.28290 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012707
