#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004764.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_9004764
loop_
_publ_author_name
'Krivovichev, S. V.'
'Burns, P. C.'
_publ_section_title
;
 Crystal chemistry of uranyl molybdates. VIII. Crystal structures of
 Na3Tl3[(UO2)(MoO4)4], Na13-xTl3+x[(UO2)(MoO4)3]4(H2O)6+x (x=0.1),
 Na3Tl5[(UO2)(MoO4)2]2(H2O)3 and Na2[(UO2)(MoO4)2](H2O)4
 Sample 3
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              707
_journal_page_last               719
_journal_paper_doi               10.2113/gscanmin.41.3.707
_journal_volume                  41
_journal_year                    2003
_chemical_formula_structural     Na3Tl5[(UO2)(MoO4)2]2(H2O)3
_chemical_formula_sum            'H4 Mo3 Na1.5 O15.5 Tl2.5 U'
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7662
_cell_length_b                   11.9621
_cell_length_c                   12.8995
_cell_volume                     1661.280
_database_code_amcsd             0005857
_exptl_crystal_density_diffrn    5.291
_cod_original_formula_sum        'U Tl2.5 Mo3 Na1.5 O15.5 H4'
_cod_database_code               9004764
_amcsd_formula_title             Na3Tl5[(UO2)(MoO4)2]2(H2O)3
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
_atom_site_type_symbol
_atom_site_attached_hydrogens
U 0.29343 0.52182 0.07025 1.00000 0.01380 U 0
Tl(1) -0.07078 0.68815 0.08152 1.00000 0.03570 Tl 0
Tl(2) 0.49257 0.21540 -0.07094 1.00000 0.04750 Tl 0
Tl(3) 0.82980 0.37234 -0.17244 0.50000 0.04840 Tl 0
Mo(1) 0.66663 0.48353 0.05762 1.00000 0.02000 Mo 0
Mo(2) 0.46129 0.51265 -0.20599 1.00000 0.01620 Mo 0
Mo(3) 0.37730 0.39293 0.33171 1.00000 0.01890 Mo 0
Na(1) 0.75910 0.66180 -0.18810 1.00000 0.02600 Na 0
Na(2) 0.75100 0.35000 -0.18100 0.50000 0.07500 Na 0
O(1) 0.35420 0.50580 0.24070 1.00000 0.02500 O 0
O(2) 0.28530 0.37600 0.05940 1.00000 0.03200 O 0
O(3) 0.29840 0.67020 0.08400 1.00000 0.03000 O 0
O(4) 0.73530 0.50020 0.17840 1.00000 0.03900 O 0
O(5) 0.34540 0.52580 -0.11010 1.00000 0.02500 O 0
O(6) 0.56090 0.40040 -0.18070 1.00000 0.03300 O 0
O(7) 0.27340 0.28250 0.31010 1.00000 0.02900 O 0
O(8) 0.38130 0.44540 0.46350 1.00000 0.03100 O 0
O(9) 0.39300 0.48940 -0.32790 1.00000 0.03000 O 0
O(10) 0.54580 0.63580 -0.20840 1.00000 0.03400 O 0
O(11) 0.52360 0.34370 0.30360 1.00000 0.03400 O 0
O(12) 0.50410 0.51960 0.05470 1.00000 0.04200 O 0
Wat13 0.74260 0.79210 -0.32480 1.00000 0.03700 O 2
O(14) 0.67930 0.34190 0.01980 1.00000 0.04500 O 0
O(15) 0.74890 0.56580 -0.03020 1.00000 0.05400 O 0
Wat16 0.98900 0.34200 -0.17200 0.50000 0.03100 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:38:25+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 0005857
