#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002248.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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 H38.8 O126 Pb12.32 U28'
_[local]_cod_chemical_formula_sum_orig 'U28 Pb12.32 Ba.72 O126 H38.8'
_chemical_name_mineral           Wolsendorfite
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.131
_cell_length_b                   13.885
_cell_length_c                   55.969
_cell_volume                     10981.618
loop_
_symmetry_equiv_pos_as_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
U1 0.23236 0.28097 0.25000 1.00000 ?
U2 0.24043 0.48445 0.07525 1.00000 ?
U3 0.23354 0.50000 0.00000 1.00000 ?
U4 0.26009 0.52736 0.14137 1.00000 ?
U5 0.26058 0.25302 0.10659 1.00000 ?
U6 0.26867 0.50400 0.21281 1.00000 ?
U7 0.24934 0.27115 0.03319 1.00000 ?
U8 0.24787 0.24360 0.18258 1.00000 ?
Pb1 0.50000 0.70072 0.13777 1.00000 ?
Pb2 0.50000 0.35340 -0.00028 1.00000 ?
Pb3 0.50000 0.83007 0.07678 1.00000 ?
Pb4 0.50000 0.08653 0.18238 1.00000 ?
Pb5 0.50000 0.32060 0.07673 1.00000 ?
Pb6 0.00000 0.46810 0.25000 0.76000 ?
Pb7 0.50000 0.43630 0.25000 0.48000 ?
Pb8 0.00000 0.16830 0.21848 0.30000 ?
Ba8 0.00000 0.16830 0.21848 0.36000 ?
Pb7A 0.50000 0.47600 0.25000 0.48000 0.05480
O1 0.10400 0.30500 0.25000 1.00000 0.02460
O2 0.24600 0.59600 0.10430 1.00000 0.01590
O3 0.36800 0.49800 0.07080 1.00000 0.02760
O4 0.36000 0.25400 0.25000 1.00000 0.02340
O5 0.26800 0.41000 0.11300 1.00000 0.02380
O6 0.24300 0.34700 0.21320 1.00000 0.02150
O7 0.38700 0.54800 0.13850 1.00000 0.02580
O8 0.13500 0.50800 0.14590 1.00000 0.03200
O9 0.39100 0.24800 0.10290 1.00000 0.04920
O10 0.12900 0.25700 0.10910 1.00000 0.04780
O11 0.12400 0.24400 0.03600 1.00000 0.05540
O12 0.27200 0.20200 0.14300 1.00000 0.05100
O13 0.37500 0.29600 0.03170 1.00000 0.04410
O14 0.22900 0.43600 0.03620 1.00000 0.02960
O15 0.39700 0.48600 0.21280 1.00000 0.05300
O16 0.11400 0.46900 0.07940 1.00000 0.02840
O17 0.36200 0.50000 0.00000 1.00000 0.07240
O18 0.27400 0.58400 0.17910 1.00000 0.04390
O19 0.14100 0.52400 0.21330 1.00000 0.05670
O20 0.27200 0.15900 0.00380 1.00000 0.05310
O21 0.25000 0.31800 0.07230 1.00000 0.06650
O22 0.37300 0.22100 0.18810 1.00000 0.02860
O23 0.12300 0.26700 0.17630 1.00000 0.03150
O24 0.10400 0.50000 0.00000 1.00000 0.07290
O25 0.29800 0.66200 0.22210 1.00000 0.02480
O26 0.26500 0.45900 0.25000 1.00000 0.07010
O-H27 0.29700 0.39300 0.16620 1.00000 0.02110
O-H28 0.29200 0.13200 0.05550 1.00000 0.01930
Wat29 0.50000 0.15300 0.22410 1.00000 0.02080
Wat30 0.50000 0.88900 0.12390 1.00000 0.04260
Wat31 0.50000 0.39300 0.16920 1.00000 0.03780
Wat32 0.00000 0.12700 0.09230 1.00000 0.03010
Wat33 0.50000 0.14300 0.05830 1.00000 0.04080
Wat34 0.50000 0.49500 0.03430 1.00000 0.03060
Wat35 0.50000 0.41500 0.11310 1.00000 0.06050
Wat36 0.50000 0.21000 0.14680 1.00000 0.03280
Wat37 0.50000 0.93100 0.04040 1.00000 0.08000
Wat38 0.00000 0.39300 0.20170 1.00000 0.04110
Wat39 0.50000 0.17200 0.01030 1.00000 0.06180
Wat40 0.50000 0.10100 0.10670 1.00000 0.00160
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U1 0.01530 0.01710 0.00850 0.00420 0.00000 0.00000
U2 0.01480 0.00750 0.00730 -0.00210 0.00180 -0.00150
U3 0.01270 0.00860 0.01880 0.00000 0.00000 0.00230
U4 0.01600 0.00780 0.00590 -0.00090 0.00120 -0.00030
U5 0.01210 0.00760 0.01070 -0.00050 0.00030 -0.00010
U6 0.01450 0.01550 0.01240 -0.00090 -0.00110 0.00620
U7 0.01480 0.00810 0.00680 0.00170 -0.00130 -0.00110
U8 0.02080 0.00800 0.00930 0.00240 0.00080 -0.00110
Pb1 0.02510 0.02190 0.04760 0.00000 0.00000 -0.00420
Pb2 0.03750 0.03480 0.02430 0.00000 0.00000 0.00490
Pb3 0.02680 0.02530 0.04690 0.00000 0.00000 -0.00030
Pb4 0.05050 0.02370 0.02740 0.00000 0.00000 0.00240
Pb5 0.10300 0.02030 0.01820 0.00000 0.00000 0.00040
Pb6 0.07220 0.02600 0.02880 0.00000 0.00000 0.00000
Pb7 0.11990 0.01570 0.05100 0.00000 0.00000 0.00000
Pb8 0.10290 0.06090 0.03630 0.00000 0.00000 0.03110
Ba8 0.10290 0.06090 0.03630 0.00000 0.00000 0.03110
_cod_database_code 9002248