#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017075.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_9017075
loop_
_publ_author_name
'Pekov, I. V.'
'Krivovichev, S. V.'
'Yapaskurt, V. O.'
'Chukanov, N. V.'
'Belakovskiy, D. I.'
_publ_section_title
;
 Beshtauite, (NH4)2(UO2)(SO4)2*2H2O, a new mineral from Mount Beshtau,
 Northern Caucasus, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1783
_journal_page_last               1787
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'Mount Beshtau, Stavropol region, Northern Caucasus, Russia'
_chemical_formula_sum            'H12 N2 O12 S2 U'
_chemical_name_mineral           Beshtauite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.123
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7360
_cell_length_b                   7.3712
_cell_length_c                   20.856
_cell_volume                     1162.762
_database_code_amcsd             0020412
_exptl_crystal_density_diffrn    3.052
_cod_data_source_file            inputs/fixed/downloads/05/05796.cif
_cod_data_source_block           05796
_cod_original_formula_sum        'U S2 O12 (N2 H12)'
_cod_database_code               9017075
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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 0.23061 0.38928 0.37715 0.02930 U 0
S1 0.54910 0.71630 0.45439 0.03040 S 0
S2 0.14300 0.72700 0.24760 0.03560 S 0
O1 0.41300 0.36690 0.33720 0.03600 O 0
O2 0.04670 0.41140 0.41520 0.04000 O 0
O3 0.40130 0.25690 0.47390 0.03900 O 0
O4 0.37160 0.63240 0.44100 0.03800 O 0
O5 0.53660 0.89220 0.42240 0.04400 O 0
O6 0.67650 0.59950 0.43120 0.04300 O 0
O7 0.13710 0.64720 0.31340 0.04300 O 0
O8 0.04410 0.27410 0.28190 0.04900 O 0
O9 0.21200 0.60140 0.20780 0.06100 O 0
O10 0.24900 0.89030 0.26010 0.05600 O 0
Wat1 0.21990 0.05270 0.37630 0.04100 O 2
Wat2 0.75910 0.19760 0.43340 0.05500 O 2
N1 0.65690 0.72680 0.29810 0.04000 N 0
H1a 0.65690 0.72680 0.29810 0.04000 H 0
H1b 0.65690 0.72680 0.29810 0.04000 H 0
H1c 0.65690 0.72680 0.29810 0.04000 H 0
H1d 0.65690 0.72680 0.29810 0.04000 H 0
N2 0.98200 0.84300 0.44490 0.06000 N 0
H2a 0.98200 0.84300 0.44490 0.06000 H 0
H2b 0.98200 0.84300 0.44490 0.06000 H 0
H2c 0.98200 0.84300 0.44490 0.06000 H 0
H2d 0.98200 0.84300 0.44490 0.06000 H 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:44+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 0020412
