#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009608.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_9009608
loop_
_publ_author_name
'Khosrawan-Sazedj F'
_publ_section_title
;
 On the space group of threadgoldite
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              111
_journal_page_last               115
_journal_volume                  30
_journal_year                    1982
_chemical_formula_sum            'Al H17 O21 P2 U2'
_chemical_name_mineral           Threadgoldite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.71
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.168
_cell_length_b                   9.847
_cell_length_c                   19.7190
_cell_volume                     3663.033
_database_code_amcsd             0015686
_exptl_crystal_density_diffrn    3.330
_cod_original_formula_sum        'Al U2 P2 O21 H17'
_cod_database_code               9009608
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
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
Al -0.00320 0.14640 0.01220 0.00203 Al 0
U1 0.20510 0.00250 0.23780 0.00203 U 0
U2 0.29270 -0.00140 0.01440 0.00203 U 0
P1 0.26420 0.26290 -0.11990 0.00203 P 0
P2 0.24980 0.25510 0.62470 0.00203 P 0
O1 0.29900 0.00400 0.29000 0.01431 O 0
O2 0.10600 0.01000 0.19800 0.01431 O 0
O3 0.20300 0.01400 -0.00900 0.01431 O 0
O4 0.38200 0.01800 0.04000 0.01431 O 0
O5 0.19000 0.16500 0.15300 0.01431 O 0
O6 0.21100 0.14300 -0.17200 0.01431 O 0
O7 0.28900 0.13700 0.10600 0.01431 O 0
O8 0.30500 0.18700 -0.05000 0.01431 O 0
O9 0.20300 0.17400 0.31600 0.01431 O 0
O10 0.20300 -0.16200 0.15500 0.01431 O 0
O11 0.28500 0.81900 0.08400 0.01431 O 0
O12 0.30800 0.85000 -0.06500 0.01431 O 0
O-H -0.04600 0.01700 -0.05500 0.01431 O 1
Wat1 -0.06600 -0.19100 0.03300 0.01431 O 2
Wat2 0.42900 0.35800 0.56100 0.01431 O 2
Wat3 0.05600 0.25400 0.09800 0.01431 O 2
Wat4 0.55400 0.79200 0.53100 0.01431 O 2
Wat5 0.47400 -0.01900 -0.12200 0.01431 O 2
Wat6 0.42200 -0.03200 0.22400 0.01431 O 2
Wat7 0.05900 0.16600 -0.17800 0.01431 O 2
Wat8 0.06400 0.24500 0.31600 0.01431 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:52:01+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 0015686
