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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$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_volume                  40
_journal_year                    2002
_chemical_formula_structural     K2[(UO2)(MoO4)2](H2O)
_chemical_formula_sum            'H2 K2 Mo2 O11 U'
_chemical_name_mineral           K2[(UO2)(MoO4)2](H2O)
_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_length_a                   7.893
_cell_length_b                   10.907
_cell_length_c                   13.558
_cell_volume                     1153.764
_exptl_crystal_density_diffrn    3.950
_[local]_cod_chemical_formula_sum_orig 'U Mo2 K2 O11 H2'
_cod_database_code               9004671
_amcsd_database_code             AMCSD#0005724
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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 0.02580 0.01940 0.01460 0.00000 0.00000 0.00000
Mo(1) 0.03560 0.01740 0.01430 -0.00220 0.00750 -0.00010
Mo(2) 0.02600 0.02020 0.01940 0.00100 0.00550 -0.00080
K(1) 0.09800 0.09800 0.07600 0.01400 0.00900 0.00200
K(2) 0.06200 0.14700 0.08900 0.01100 0.00700 0.00000
O(1) 0.03100 0.01900 0.01600 0.00400 0.00500 0.00300
O(2) 0.06200 0.02600 0.01500 0.01600 0.00200 0.00100
O(3) 0.02700 0.04200 0.04100 -0.00500 0.01400 -0.00600
O(4) 0.05100 0.02800 0.01600 0.01300 -0.00100 0.00000
O(5) 0.03800 0.03300 0.03600 -0.00500 0.01200 -0.00100
O(6) 0.05900 0.02800 0.01500 -0.01300 0.00800 -0.00400
O(7) 0.03900 0.03800 0.03400 0.00500 0.00400 -0.00200
O(8) 0.05000 0.02900 0.02600 -0.00700 -0.00100 0.00100
O(9) 0.03400 0.03400 0.03300 -0.00400 0.01000 0.00000
O(10) 0.04300 0.06000 0.04200 0.00500 0.02000 0.01900
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
U 0.47673 0.74106 0.14526 0.01980
Mo(1) 0.51110 0.60157 -0.09570 0.02210
Mo(2) 0.76060 0.95588 -0.14068 0.02170
K(1) 0.24200 0.91610 -0.12760 0.09100
K(2) 0.93630 0.66790 0.09460 0.10000
O(1) 0.42340 0.44880 -0.08340 0.02200
O(2) 0.42900 0.72350 -0.03030 0.03500
O(3) 0.28000 0.66790 0.15610 0.03600
O(4) 0.67100 0.08290 -0.08270 0.03300
O(5) 0.67500 0.81480 0.13920 0.03500
O(6) 0.43200 0.63360 -0.22140 0.03400
O(7) 0.86800 0.87090 -0.04420 0.03700
O(8) 0.59800 0.86280 -0.21180 0.03500
O(9) 0.73100 0.60290 -0.08530 0.03300
O(10) 0.91000 0.99940 -0.21500 0.04700
Wat11 0.97900 0.20900 -0.31100 0.08400