#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004671.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_9004671
loop_
_publ_author_name
'Krivovichev, S. V.'
'Finch, R. J.'
'Burns, P. C.'
_publ_section_title
;
 Crystal chemistry of uranyl molybdates. V. Topologically distinct
 uranyl dimolybdate sheets in the structures of Na2[(UO2)(MoO4)2]
 and K2[(UO2)(MoO4)2](H2O)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              193
_journal_page_last               200
_journal_paper_doi               10.2113/gscanmin.40.1.193
_journal_volume                  40
_journal_year                    2002
_chemical_formula_structural     K2[(UO2)(MoO4)2](H2O)
_chemical_formula_sum            'H2 K2 Mo2 O11 U'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.70
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.893
_cell_length_b                   10.907
_cell_length_c                   13.558
_cell_volume                     1153.764
_database_code_amcsd             0005764
_exptl_crystal_density_diffrn    3.950
_cod_original_formula_sum        'U Mo2 K2 O11 H2'
_cod_database_code               9004671
_amcsd_formula_title             K2[(UO2)(MoO4)2](H2O)
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 0.47673 0.74106 0.14526 0.01980 U 0
Mo(1) 0.51110 0.60157 -0.09570 0.02210 Mo 0
Mo(2) 0.76060 0.95588 -0.14068 0.02170 Mo 0
K(1) 0.24200 0.91610 -0.12760 0.09100 K 0
K(2) 0.93630 0.66790 0.09460 0.10000 K 0
O(1) 0.42340 0.44880 -0.08340 0.02200 O 0
O(2) 0.42900 0.72350 -0.03030 0.03500 O 0
O(3) 0.28000 0.66790 0.15610 0.03600 O 0
O(4) 0.67100 0.08290 -0.08270 0.03300 O 0
O(5) 0.67500 0.81480 0.13920 0.03500 O 0
O(6) 0.43200 0.63360 -0.22140 0.03400 O 0
O(7) 0.86800 0.87090 -0.04420 0.03700 O 0
O(8) 0.59800 0.86280 -0.21180 0.03500 O 0
O(9) 0.73100 0.60290 -0.08530 0.03300 O 0
O(10) 0.91000 0.99940 -0.21500 0.04700 O 0
Wat11 0.97900 0.20900 -0.31100 0.08400 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
;
2023-05-10T18:49:27+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 0005764
