#------------------------------------------------------------------------------
#$Date: 2023-11-12 12:37:04 +0200 (Sun, 12 Nov 2023) $
#$Revision: 287555 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004637.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_9004637
loop_
_publ_author_name
'Burns, P. C.'
_publ_section_title
;
 A new uranyl sulfate chain in the structure of uranopilite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1139
_journal_page_last               1146
_journal_paper_doi               10.2113/gscanmin.39.4.1139
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'H34 O38 S U6'
_chemical_name_mineral           Uranopilite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.610
_cell_angle_beta                 98.472
_cell_angle_gamma                99.802
_cell_formula_units_Z            2
_cell_length_a                   8.896
_cell_length_b                   14.029
_cell_length_c                   14.339
_cell_volume                     1726.032
_exptl_crystal_density_diffrn    4.015
_cod_depositor_comments
;

2017-09-06
Z value inserted to be consistent with given formula
Water oxygens renamed so they are recognized as oxygens
                 miguel
;
_cod_original_formula_sum        'U6 S O38 H34'
_cod_database_code               9004637
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
U(1) 0.40480 0.29632 0.17773 0.02080 U 0
U(2) 0.07490 0.08489 0.23090 0.02120 U 0
U(3) 0.47290 0.02304 0.31677 0.02080 U 0
U(4) 0.41210 0.56611 0.17472 0.02160 U 0
U(5) 0.05120 0.40617 0.22362 0.02120 U 0
U(6) 0.09930 -0.15307 0.32936 0.02240 U 0
S(1) 0.75230 0.20460 0.24280 0.02400 S 0
O(1) 0.45000 0.33100 0.31000 0.02400 O 0
O(2) 0.36500 0.26300 0.05300 0.02400 O 0
O(3) 0.11900 0.15000 0.35300 0.03500 O 0
O(4) 0.02900 0.02500 0.10900 0.02700 O 0
O(5) 0.45600 0.08400 0.43300 0.05100 O 0
O(6) 0.50900 -0.03700 0.20700 0.03500 O 0
O(7) 0.47400 0.57800 0.30100 0.03100 O 0
O(8) 0.35700 0.56100 0.04800 0.02700 O 0
O(9) -0.05900 0.38600 0.11200 0.03400 O 0
O(10) 0.15000 0.43200 0.34600 0.03200 O 0
O(11) 0.11500 -0.10500 0.45000 0.03600 O 0
O(12) 0.06800 -0.21800 0.21200 0.05200 O 0
O(13) 0.66200 0.17100 0.31800 0.02200 O 0
O(14) 0.64100 0.23400 0.16800 0.02200 O 0
O(15) 0.27300 0.42100 0.16900 0.02400 O 0
O(16) 0.21900 -0.02300 0.28500 0.03100 O 0
O(17) 0.87500 0.29400 0.28600 0.04200 O 0
O(18) 0.82000 0.12600 0.20300 0.03100 O 0
O-H(19) 0.12100 0.24200 0.18100 0.02900 O 0
O-H(20) 0.57700 0.44600 0.15400 0.02100 O 0
O-H(21) -0.08500 -0.05200 0.27500 0.02500 O 0
O-H(22) 0.34900 0.13100 0.20800 0.02500 O 0
O-H(23) 0.37800 -0.13800 0.35400 0.02400 O 0
O-H(24) 0.15400 0.57100 0.20900 0.02400 O 0
O(25) 0.67500 0.65800 0.16200 0.03400 O 0
O(26) 0.41500 0.73800 0.19900 0.02700 O 0
O(27) -0.15300 -0.25300 0.34200 0.03700 O 0
O(28) 0.71600 -0.01900 0.39000 0.02700 O 0
O(29) -0.14700 0.49700 0.27300 0.03200 O 0
O(30) 0.15300 -0.31300 0.38000 0.05100 O 0
O(31) -0.30000 -0.15300 0.12700 0.03600 O 0
O(32) 0.34000 0.01200 0.02400 0.06700 O 0
O(33) -0.00100 -0.19400 0.01400 0.05500 O 0
O(34) 0.88900 0.59800 0.06400 0.06800 O 0
O(35) 0.31000 0.80200 0.02900 0.05200 O 0
O(36) 0.38600 -0.32400 0.50700 0.12000 O 0
O(37) -0.29300 -0.28400 0.48800 0.11000 O 0
O(38) 0.09800 0.44300 0.54300 0.11000 O 0
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
;
2023-05-18T11:38:23+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
_database_code_amcsd 0005730
