#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004619.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_paper_doi               10.2113/gscanmin.39.1.187
_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_formula_units_Z            4
_cell_length_a                   14.209
_cell_length_b                   14.248
_cell_length_c                   35.869
_cell_volume                     7261.673
_database_code_amcsd             0005712
_exptl_crystal_density_diffrn    3.636
_cod_original_formula_sum        'U8 Si20 K4.96 Ca.48 Ba O72.12 H4.74'
_cod_database_code               9004619
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
U(1) 0.25000 0.25430 0.15016 1.00000 0.01330 U 0
U(2) 0.25000 0.25450 0.34843 1.00000 0.01890 U 0
U(3) 0.00000 0.25000 0.40027 1.00000 0.02190 U 0
U(4) 0.00000 0.25000 0.09875 1.00000 0.01390 U 0
Si(1) 0.25000 0.19370 0.24960 1.00000 0.00500 Si 0
Si(2) 0.04870 0.11000 0.24910 1.00000 0.00720 Si 0
Si(3) 0.25000 0.25170 0.43710 1.00000 0.02330 Si 0
Si(4) 0.25000 0.24940 0.06270 1.00000 0.01120 Si 0
Si(5) 0.00000 0.25000 0.18630 1.00000 0.01640 Si 0
Si(6) 0.00000 0.25000 0.31170 1.00000 0.01860 Si 0
Si(7) 0.00000 0.19000 0.00000 0.50000 0.01960 Si 0
Si(8) -0.20310 0.11020 0.00010 0.50000 0.02090 Si 0
Si(9) 0.00000 0.19300 0.50000 0.50000 0.03500 Si 0
Si(10) 0.20100 0.11000 0.50000 0.50000 0.03430 Si 0
K(1) 0.08880 0.50000 0.16020 0.02000 0.03730 K 0
Ca(1) 0.08880 0.50000 0.16020 0.12000 0.03730 Ca 0
Ba(1) 0.08880 0.50000 0.16020 0.25000 0.03730 Ba 0
Wat(1) 0.08880 0.50000 0.16020 0.23000 0.03730 O 2
K(2) 0.91140 0.00000 0.33760 0.02000 0.04450 K 0
Ca(2) 0.91140 0.00000 0.33760 0.12000 0.04450 Ca 0
Ba(2) 0.91140 0.00000 0.33760 0.25000 0.04450 Ba 0
Wat(2) 0.91140 0.00000 0.33760 0.33000 0.04450 O 2
K(3) 0.16000 0.00000 0.41610 0.62000 0.06380 K 0
K(4) 0.84100 0.00000 0.40920 0.56000 0.04060 K 0
K(5) 0.15900 0.50000 0.08900 0.62000 0.04020 K 0
K(6) 0.15700 0.00000 0.08360 0.64000 0.06340 K 0
O(1) 0.25000 0.26100 0.21320 1.00000 0.02790 O 0
O(2) 0.00000 0.25000 -0.03690 1.00000 0.02600 O 0
O(3) 0.25000 0.25800 0.28580 1.00000 0.02580 O 0
O(4) 0.00000 0.25000 0.46260 1.00000 0.04340 O 0
O(5) -0.16200 0.24800 0.08980 1.00000 0.02440 O 0
O(6) 0.16050 0.12280 0.24890 1.00000 0.01590 O 0
O(7) -0.08900 0.75400 0.15760 1.00000 0.02500 O 0
O(8) 0.08800 0.26000 0.34080 1.00000 0.02220 O 0
O(9) 0.00200 0.15900 0.21340 1.00000 0.02510 O 0
O(10) 0.00400 0.15400 0.28660 1.00000 0.03860 O 0
O(11) 0.25000 0.16000 0.46320 1.00000 0.03500 O 0
O(12) 0.16100 0.25000 0.40890 1.00000 0.02940 O 0
O(13) 0.25000 0.38100 0.14630 1.00000 0.01460 O 0
O(14) 0.25000 0.38300 0.35030 1.00000 0.03670 O 0
O(15) 0.00000 0.12600 0.09930 1.00000 0.03140 O 0
O(16) 0.25000 0.12900 0.14990 1.00000 0.02020 O 0
O(17) 0.25000 0.12600 0.34650 1.00000 0.05050 O 0
O(18) -0.00100 0.12400 0.39940 1.00000 0.03710 O 0
O(19) 0.02500 0.00000 0.24910 1.00000 0.01010 O 0
O(20) 0.25000 0.15700 0.03640 1.00000 0.02500 O 0
O(21) -0.25000 0.15800 0.03610 1.00000 0.01920 O 0
O(22) 0.25000 0.34100 0.46330 1.00000 0.04670 O 0
O(23) 0.25000 0.00000 0.49800 1.00000 0.06750 O 0
O(24) -0.25000 0.00000 0.00200 1.00000 0.06870 O 0
O(25) -0.09100 0.11900 0.00000 0.50000 0.03010 O 0
O(26) 0.09000 0.12600 0.50000 0.50000 0.05500 O 0
Wat(27) -0.10600 0.50000 0.16800 1.00000 0.01400 O 2
Wat(28) 0.25000 0.50000 0.24900 1.00000 0.31210  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
;
2023-05-23T09:18:58+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 0005712
