#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004620.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_9004620
loop_
_publ_author_name
'Krivovichev, S. V.'
'Burns, P. C.'
_publ_section_title
;
 Crystal chemistry of uranyl molybdates. III. New structural themes
 in Na6[(UO2)2O(MoO4)4], Na6[(UO2)(MoO4)4] and K6[(UO2)2O(MoO4)4]
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              197
_journal_page_last               206
_journal_paper_doi               10.2113/gscanmin.39.1.197
_journal_volume                  39
_journal_year                    2001
_chemical_formula_structural     Na6[(UO2)2O(MoO4)4]
_chemical_formula_sum            'Mo4 Na6 O21 U2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.329
_cell_angle_beta                 79.364
_cell_angle_gamma                65.795
_cell_length_a                   7.637
_cell_length_b                   8.164
_cell_length_c                   8.746
_cell_volume                     472.757
_database_code_amcsd             0005713
_exptl_crystal_density_diffrn    4.685
_cod_original_formula_sum        'U2 Mo4 Na6 O21'
_cod_database_code               9004620
_amcsd_formula_title             Na6[(UO2)2O(MoO4)4]
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U 0.00550 0.00750 0.00610 -0.00310 0.00050 -0.00170
Mo(1) 0.00630 0.00800 0.00670 -0.00260 -0.00160 0.00080
Mo(2) 0.00970 0.01020 0.00760 -0.00540 0.00070 0.00110
Na(1) 0.01600 0.01500 0.02300 -0.00700 -0.00100 -0.00200
Na(2) 0.01900 0.01200 0.02100 -0.00400 -0.00200 0.00200
Na(3) 0.03200 0.01700 0.01400 -0.00700 -0.00400 -0.00600
O(1) 0.02200 0.00900 0.01800 -0.00300 -0.00700 -0.00100
O(2) 0.01100 0.01000 0.02300 -0.00400 -0.00500 -0.00400
O(3) 0.01500 0.01100 0.01000 -0.00700 0.00300 0.00000
O(4) 0.01600 0.00800 0.01600 -0.00600 0.00000 0.00000
O(5) 0.01400 0.01600 0.01300 -0.00900 0.00300 -0.00100
O(6) 0.01300 0.01500 0.02500 -0.00600 -0.00300 0.00100
O(7) 0.01200 0.01200 0.00900 -0.00900 0.00600 -0.00200
O(8) 0.02100 0.01100 0.01400 -0.00800 0.00100 -0.00100
O(9) 0.01900 0.01700 0.02500 -0.00500 0.00500 -0.00700
O(10) 0.02100 0.02600 0.02100 -0.01200 -0.01300 0.00400
O(11) 0.06000 0.01700 0.02000 0.02400 0.01500 0.01000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
U 0.21256 0.92437 0.31422 0.00630
Mo(1) 0.93720 0.41350 0.35573 0.00750
Mo(2) 0.44510 0.24740 0.01400 0.00960
Na(1) 0.45620 0.39980 0.34630 0.01820
Na(2) 0.26950 0.09530 0.65550 0.01930
Na(3) -0.05510 0.24650 -0.01160 0.02100
O(1) 0.39300 0.93600 0.41890 0.01700
O(2) 0.04300 0.90800 0.20280 0.01400
O(3) 0.54900 0.29740 -0.18910 0.01200
O(4) 0.85500 0.63690 0.22860 0.01400
O(5) 0.32400 0.08300 0.06850 0.01500
O(6) 0.15000 0.35800 0.44480 0.01900
O(7) 0.74500 0.36700 0.49560 0.01100
O(8) 0.00400 0.26100 0.23160 0.01500
O(9) 0.28200 0.45400 0.05140 0.02200
O(10) 0.62100 0.17900 0.14700 0.02200
O(11) 0.00000 0.00000 0.50000 0.05100