#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017421.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_9017421
loop_
_publ_author_name
'Alekseev, E. V.'
'Suleimanov, E. V.'
'Chuprunov, E. V.'
'Marychev, M. O.'
'Ivanov, V. A.'
'Fukin, G. K.'
_publ_section_title
;
 Crystal structure and nonlinear optical properties of the K2UO2(SO4)2*2H2O
 compound at 293 K
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              29
_journal_page_last               33
_journal_volume                  51
_journal_year                    2006
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H4 K2 O12 S2 U'
_chemical_name_mineral           Geschieberite
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.773
_cell_length_b                   7.288
_cell_length_c                   11.556
_cell_volume                     1159.964
_database_code_amcsd             0020465
_exptl_crystal_density_diffrn    3.300
_cod_data_source_file            inputs/fixed/downloads/14/14859.cif
_cod_data_source_block           14859
_cod_original_formula_sum        'K2 U S2 O12 H4'
_cod_database_code               9017421
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,1/2+z
-x,-y,1/2+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
K1 0.93060 -0.23782 0.54651 0.02630 K 0
K2 0.92862 -0.23892 0.97288 0.02100 K 0
U1 0.74481 0.08562 0.76040 0.00437 U 0
S1 0.82327 0.25669 0.47873 0.00600 S 0
S2 0.82366 0.25576 1.03854 0.00670 S 0
O1 0.87220 0.06770 0.76030 0.01550 O 0
O2 0.61720 0.10290 0.76330 0.01300 O 0
O3 0.75210 0.19470 0.95070 0.01040 O 0
O4 0.75290 0.22080 0.57690 0.00500 O 0
O5 0.76820 0.32730 0.38250 0.01710 O 0
O6 0.75710 0.32880 1.13540 0.00230 O 0
Wat7 0.73560 0.43110 0.76370 0.01520 O 2
O8 0.89430 0.39380 0.51040 0.01140 O 0
O9 0.86620 0.08210 0.43880 0.01190 O 0
O10 0.89010 0.39090 0.99100 0.01730 O 0
O11 0.87850 0.09460 1.07580 0.01300 O 0
Wat12 0.93060 -0.39960 0.75790 0.02960 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
;
2023-05-10T18:58:12+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 0020465
