#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002248.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_9002248
loop_
_publ_author_name
'Burns, P. C.'
_publ_section_title
;
 A new complex sheet of uranyl polyhedra in the structure of wolsendorfite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1661
_journal_page_last               1673
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Ba0.72 H40.16 O126 Pb12.32 U28'
_chemical_name_mineral           Wolsendorfite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.131
_cell_length_b                   13.885
_cell_length_c                   55.969
_cell_volume                     10981.618
_database_code_amcsd             0002332
_exptl_crystal_density_diffrn    6.879
_cod_original_formula_sum        'U28 Pb12.32 Ba.72 O126 H40.16'
_cod_database_code               9002248
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
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_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
U1 0.23236 0.28097 0.25000 1.00000 ? U 0
U2 0.24043 0.48445 0.07525 1.00000 ? U 0
U3 0.23354 0.50000 0.00000 1.00000 ? U 0
U4 0.26009 0.52736 0.14137 1.00000 ? U 0
U5 0.26058 0.25302 0.10659 1.00000 ? U 0
U6 0.26867 0.50400 0.21281 1.00000 ? U 0
U7 0.24934 0.27115 0.03319 1.00000 ? U 0
U8 0.24787 0.24360 0.18258 1.00000 ? U 0
Pb1 0.50000 0.70072 0.13777 1.00000 ? Pb 0
Pb2 0.50000 0.35340 -0.00028 1.00000 ? Pb 0
Pb3 0.50000 0.83007 0.07678 1.00000 ? Pb 0
Pb4 0.50000 0.08653 0.18238 1.00000 ? Pb 0
Pb5 0.50000 0.32060 0.07673 1.00000 ? Pb 0
Pb6 0.00000 0.46810 0.25000 0.76000 ? Pb 0
Pb7 0.50000 0.43630 0.25000 0.48000 ? Pb 0
Pb8 0.00000 0.16830 0.21848 0.30000 ? Pb 0
Ba8 0.00000 0.16830 0.21848 0.36000 ? Ba 0
Pb7A 0.50000 0.47600 0.25000 0.48000 0.05480 Pb 0
O1 0.10400 0.30500 0.25000 1.00000 0.02460 O 0
O2 0.24600 0.59600 0.10430 1.00000 0.01590 O 0
O3 0.36800 0.49800 0.07080 1.00000 0.02760 O 0
O4 0.36000 0.25400 0.25000 1.00000 0.02340 O 0
O5 0.26800 0.41000 0.11300 1.00000 0.02380 O 0
O6 0.24300 0.34700 0.21320 1.00000 0.02150 O 0
O7 0.38700 0.54800 0.13850 1.00000 0.02580 O 0
O8 0.13500 0.50800 0.14590 1.00000 0.03200 O 0
O9 0.39100 0.24800 0.10290 1.00000 0.04920 O 0
O10 0.12900 0.25700 0.10910 1.00000 0.04780 O 0
O11 0.12400 0.24400 0.03600 1.00000 0.05540 O 0
O12 0.27200 0.20200 0.14300 1.00000 0.05100 O 0
O13 0.37500 0.29600 0.03170 1.00000 0.04410 O 0
O14 0.22900 0.43600 0.03620 1.00000 0.02960 O 0
O15 0.39700 0.48600 0.21280 1.00000 0.05300 O 0
O16 0.11400 0.46900 0.07940 1.00000 0.02840 O 0
O17 0.36200 0.50000 0.00000 1.00000 0.07240 O 0
O18 0.27400 0.58400 0.17910 1.00000 0.04390 O 0
O19 0.14100 0.52400 0.21330 1.00000 0.05670 O 0
O20 0.27200 0.15900 0.00380 1.00000 0.05310 O 0
O21 0.25000 0.31800 0.07230 1.00000 0.06650 O 0
O22 0.37300 0.22100 0.18810 1.00000 0.02860 O 0
O23 0.12300 0.26700 0.17630 1.00000 0.03150 O 0
O24 0.10400 0.50000 0.00000 1.00000 0.07290 O 0
O25 0.29800 0.66200 0.22210 1.00000 0.02480 O 0
O26 0.26500 0.45900 0.25000 1.00000 0.07010 O 0
O-H27 0.29700 0.39300 0.16620 1.00000 0.02110 O 1
O-H28 0.29200 0.13200 0.05550 1.00000 0.01930 O 1
Wat29 0.50000 0.15300 0.22410 1.00000 0.02080 O 2
Wat30 0.50000 0.88900 0.12390 1.00000 0.04260 O 2
Wat31 0.50000 0.39300 0.16920 1.00000 0.03780 O 2
Wat32 0.00000 0.12700 0.09230 1.00000 0.03010 O 2
Wat33 0.50000 0.14300 0.05830 1.00000 0.04080 O 2
Wat34 0.50000 0.49500 0.03430 1.00000 0.03060 O 2
Wat35 0.50000 0.41500 0.11310 1.00000 0.06050 O 2
Wat36 0.50000 0.21000 0.14680 1.00000 0.03280 O 2
Wat37 0.50000 0.93100 0.04040 1.00000 0.08000 O 2
Wat38 0.00000 0.39300 0.20170 1.00000 0.04110 O 2
Wat39 0.50000 0.17200 0.01030 1.00000 0.06180 O 2
Wat40 0.50000 0.10100 0.10670 1.00000 0.00160 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:14:19+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002332
