#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004796.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_9004796
loop_
_publ_author_name
'Krivovichev, S. V.'
'Burns, P. C.'
_publ_section_title
;Crystal chemistry of uranyl molybdates. IX. A novel uranyl molybdate sheet in
 the structure of Tl2[(UO2)2O(MoO5)]
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1225
_journal_page_last               1231
_journal_paper_doi               10.2113/gscanmin.41.5.1225
_journal_volume                  41
_journal_year                    2003
_chemical_formula_structural     Tl2[(UO2)2O(MoO5)]
_chemical_formula_sum            'Mo2 O20 Tl4 U4'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.122
_cell_angle_gamma                90
_cell_length_a                   8.2527
_cell_length_b                   28.5081
_cell_length_c                   9.1555
_cell_formula_units_Z            4
_cell_volume                     2088.906
_database_code_amcsd             0005889
_exptl_crystal_density_diffrn    7.255
_cod_original_formula_sum        'U4 Tl4 Mo2 O20'
_cod_database_code               9004796
_amcsd_formula_title             Tl2[(UO2)2O(MoO5)]
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-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_occupancy
_atom_site_U_iso_or_equiv
U1 0.41320 0.09965 0.91820 1.00000 0.00917
U2 -0.17362 0.16754 0.28007 1.00000 0.00908
U3 0.17917 0.18742 0.63612 1.00000 0.00960
U4 0.01842 0.06801 0.52999 1.00000 0.00872
Tl1 -0.07176 0.12421 0.89186 1.00000 0.02280
Tl2 -0.24059 -0.01384 0.81425 1.00000 0.03120
Tl3 -0.47944 0.09974 0.47969 1.00000 0.03570
Tl4 0.81118 0.29198 0.70214 0.86600 0.03920
Tl5 0.73470 0.27650 0.60390 0.13400 0.09000
Mo1 0.60070 0.20996 0.93957 1.00000 0.00920
Mo2 -0.22790 0.03084 0.18158 1.00000 0.01010
O1 0.17910 0.06900 0.42660 1.00000 0.01700
O2 -0.11180 0.00440 0.36920 1.00000 0.01900
O3 0.00050 0.16090 0.19610 1.00000 0.01900
O4 -0.35520 0.17650 0.35750 1.00000 0.01800
O5 0.63980 0.15170 0.04440 1.00000 0.01310
O6 0.74500 0.23310 0.12160 1.00000 0.01460
O7 0.49480 0.26640 0.92220 1.00000 0.01700
O8 -0.14480 0.06440 0.63390 1.00000 0.01800
O9 0.05450 0.20490 0.76470 1.00000 0.02300
O10 0.28830 0.11650 0.04800 1.00000 0.01700
O11 0.19820 0.11030 0.72040 1.00000 0.01440
O12 -0.18360 0.08840 0.30810 1.00000 0.01340
O13 -0.02380 0.14560 0.50250 1.00000 0.01440
O14 0.40160 0.17920 0.84110 1.00000 0.02300
O15 0.54670 0.08310 0.79670 1.00000 0.02400
O16 0.31400 0.17480 0.50980 1.00000 0.02200
O17 -0.09840 0.04580 0.06560 1.00000 0.02400
O18 -0.43700 0.05280 0.11290 1.00000 0.02200
O19 -0.28150 -0.02830 0.11180 1.00000 0.01800
O20 0.71920 0.21010 0.81140 1.00000 0.02300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005889
