#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004639.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_9004639
loop_
_publ_author_name
'Burns, P. C.'
_publ_section_title
;
 A new uranyl silicate sheet in the structure of haiweeite and comparison to
 other uranyl silicates
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1153
_journal_page_last               1160
_journal_paper_doi               10.2113/gscanmin.39.4.1153
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'Ca0.5 H13 O10.5 Si2.5 U'
_chemical_name_mineral           Haiweeite
_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            8
_cell_length_a                   7.125
_cell_length_b                   17.937
_cell_length_c                   18.342
_cell_volume                     2344.128
_database_code_amcsd             0005732
_exptl_crystal_density_diffrn    2.887
_cod_original_formula_sum        'U Si2.5 Ca.5 O10.5 H13'
_cod_database_code               9004639
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
U(1) 0.00000 0.39036 0.25000 1.00000 0.01260 U 0
U(2) 0.50000 0.28612 0.25000 1.00000 0.01490 U 0
Si(1) 0.00000 0.21480 0.25000 1.00000 0.01690 Si 0
Si(2) 0.50000 0.46080 0.25000 1.00000 0.02300 Si 0
Si(3) 0.10790 0.08710 0.35240 0.50000 0.01610 Si 0
Si(4) 0.00000 0.58580 0.27440 0.50000 0.01250 Si 0
Ca(1) 0.00000 0.38870 0.48500 0.50000 0.04040 Ca 0
O(1) 0.00000 0.16060 0.32120 1.00000 0.02850 O 0
O(2) 0.50000 0.51540 0.31990 1.00000 0.03600 O 0
O(3) 0.32400 0.40490 0.25000 1.00000 0.02720 O 0
O(4) 0.17700 0.27030 0.25000 1.00000 0.02580 O 0
O(5) 0.00000 0.38990 0.34700 1.00000 0.04770 O 0
O(6) 0.00000 0.50900 0.27400 0.50000 0.02950 O 0
O(7) 0.50000 0.28730 0.34850 1.00000 0.04090 O 0
O(8) 0.50000 0.16230 0.27270 0.50000 0.01260 O 0
O(9) -0.17600 0.58450 0.33160 0.50000 0.02850 O 0
O-H(10) 0.08300 0.08800 0.43900 0.50000 0.04280 O 0
Wat(11) 0.17200 0.09200 0.55100 0.25000 0.06330 O 2
Wat(12) 0.10200 0.27100 0.45300 0.25000 0.09290 O 2
Wat(13) -0.10700 0.52000 0.42200 0.25000 0.04740 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
;
2023-05-23T09:18:59+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:39+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH(10)' -> 'O-H(10)'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005732
