#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004619.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_9004619
loop_
_publ_author_name
'Jackson, J. M.'
'Burns, P. C.'
_publ_section_title
;
 A re-evaluation of the structure of weeksite, a uranyl silicate
 framework mineral
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              187
_journal_page_last               195
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'Ba Ca0.48 H4.74 K4.96 O72.12 Si20 U8'
_chemical_name_mineral           Weeksite
_space_group_IT_number           67
_symmetry_space_group_name_Hall  '-C 2a 2a'
_symmetry_space_group_name_H-M   'C m m b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.209
_cell_length_b                   14.248
_cell_length_c                   35.869
_cell_volume                     7261.673
_exptl_crystal_density_diffrn    3.636
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5387'
_[local]_cod_chemical_formula_sum_orig 'U8 Si20 K4.96 Ca.48 Ba O72.12 H4.74'
_cod_database_code               9004619
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,1/2+y,z
1/2-x,+y,z
x,1/2-y,-z
1/2+x,-y,-z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
x,1/2+y,-z
1/2+x,+y,-z
-x,1/2-y,z
1/2-x,-y,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
U(1) 0.25000 0.25430 0.15016 1.00000 0.01330
U(2) 0.25000 0.25450 0.34843 1.00000 0.01890
U(3) 0.00000 0.25000 0.40027 1.00000 0.02190
U(4) 0.00000 0.25000 0.09875 1.00000 0.01390
Si(1) 0.25000 0.19370 0.24960 1.00000 0.00500
Si(2) 0.04870 0.11000 0.24910 1.00000 0.00720
Si(3) 0.25000 0.25170 0.43710 1.00000 0.02330
Si(4) 0.25000 0.24940 0.06270 1.00000 0.01120
Si(5) 0.00000 0.25000 0.18630 1.00000 0.01640
Si(6) 0.00000 0.25000 0.31170 1.00000 0.01860
Si(7) 0.00000 0.19000 0.00000 0.50000 0.01960
Si(8) -0.20310 0.11020 0.00010 0.50000 0.02090
Si(9) 0.00000 0.19300 0.50000 0.50000 0.03500
Si(10) 0.20100 0.11000 0.50000 0.50000 0.03430
K(1) 0.08880 0.50000 0.16020 0.02000 0.03730
Ca(1) 0.08880 0.50000 0.16020 0.12000 0.03730
Ba(1) 0.08880 0.50000 0.16020 0.25000 0.03730
Wat(1) 0.08880 0.50000 0.16020 0.23000 0.03730
K(2) 0.91140 0.00000 0.33760 0.02000 0.04450
Ca(2) 0.91140 0.00000 0.33760 0.12000 0.04450
Ba(2) 0.91140 0.00000 0.33760 0.25000 0.04450
Wat(2) 0.91140 0.00000 0.33760 0.33000 0.04450
K(3) 0.16000 0.00000 0.41610 0.62000 0.06380
K(4) 0.84100 0.00000 0.40920 0.56000 0.04060
K(5) 0.15900 0.50000 0.08900 0.62000 0.04020
K(6) 0.15700 0.00000 0.08360 0.64000 0.06340
O(1) 0.25000 0.26100 0.21320 1.00000 0.02790
O(2) 0.00000 0.25000 -0.03690 1.00000 0.02600
O(3) 0.25000 0.25800 0.28580 1.00000 0.02580
O(4) 0.00000 0.25000 0.46260 1.00000 0.04340
O(5) -0.16200 0.24800 0.08980 1.00000 0.02440
O(6) 0.16050 0.12280 0.24890 1.00000 0.01590
O(7) -0.08900 0.75400 0.15760 1.00000 0.02500
O(8) 0.08800 0.26000 0.34080 1.00000 0.02220
O(9) 0.00200 0.15900 0.21340 1.00000 0.02510
O(10) 0.00400 0.15400 0.28660 1.00000 0.03860
O(11) 0.25000 0.16000 0.46320 1.00000 0.03500
O(12) 0.16100 0.25000 0.40890 1.00000 0.02940
O(13) 0.25000 0.38100 0.14630 1.00000 0.01460
O(14) 0.25000 0.38300 0.35030 1.00000 0.03670
O(15) 0.00000 0.12600 0.09930 1.00000 0.03140
O(16) 0.25000 0.12900 0.14990 1.00000 0.02020
O(17) 0.25000 0.12600 0.34650 1.00000 0.05050
O(18) -0.00100 0.12400 0.39940 1.00000 0.03710
O(19) 0.02500 0.00000 0.24910 1.00000 0.01010
O(20) 0.25000 0.15700 0.03640 1.00000 0.02500
O(21) -0.25000 0.15800 0.03610 1.00000 0.01920
O(22) 0.25000 0.34100 0.46330 1.00000 0.04670
O(23) 0.25000 0.00000 0.49800 1.00000 0.06750
O(24) -0.25000 0.00000 0.00200 1.00000 0.06870
O(25) -0.09100 0.11900 0.00000 0.50000 0.03010
O(26) 0.09000 0.12600 0.50000 0.50000 0.05500
Wat(27) -0.10600 0.50000 0.16800 1.00000 0.01400
Wat(28) 0.25000 0.50000 0.24900 1.00000 0.31210
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
U(1) 0.00940 0.01810 0.01240 0.00000 0.00000 -0.00180
U(2) 0.01410 0.03170 0.01080 0.00000 0.00000 -0.00410
U(3) 0.01520 0.04050 0.00990 0.00090 0.00000 0.00000
U(4) 0.00980 0.01790 0.01410 -0.00060 0.00000 0.00000
K(1) 0.01840 0.03920 0.05440 0.00000 0.00070 0.00000
Ca(1) 0.01840 0.03920 0.05440 0.00000 0.00070 0.00000
Ba(1) 0.01840 0.03920 0.05440 0.00000 0.00070 0.00000
Wat(1) 0.01840 0.03920 0.05440 0.00000 0.00070 0.00000
K(2) 0.02740 0.04370 0.06230 0.00000 0.00650 0.00000
Ca(2) 0.02740 0.04370 0.06230 0.00000 0.00650 0.00000
Ba(2) 0.02740 0.04370 0.06230 0.00000 0.00650 0.00000
Wat(2) 0.02740 0.04370 0.06230 0.00000 0.00650 0.00000
K(3) 0.05290 0.05310 0.08540 0.00000 -0.03970 0.00000
K(4) 0.04620 0.03280 0.04290 0.00000 0.00200 0.00000
K(5) 0.01950 0.02930 0.07180 0.00000 -0.00200 0.00000
K(6) 0.07050 0.03290 0.08690 0.00000 0.02100 0.00000