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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004891.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_9004891
loop_
_publ_author_name
'Locock, A. J.'
'Burns, P. C.'
'Flynn, M.'
_publ_section_title
;
 Divalent transition metals and magnesium in structures
 that contain the autunite-type sheet
 Sample: MnUP10
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1699
_journal_page_last               1718
_journal_paper_doi               10.2113/gscanmin.42.6.1699
_journal_volume                  42
_journal_year                    2004
_chemical_formula_structural     Mn[UO2PO4]2(H2O)10
_chemical_formula_sum            'H20 Mn O22 P2 U2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.019
_cell_angle_gamma                90
_cell_length_a                   6.9656
_cell_length_b                   20.3768
_cell_length_c                   6.9775
_cell_volume                     990.206
_exptl_crystal_density_diffrn    3.237
_cod_original_formula_sum        'Mn U2 P2 O22 H20'
_cod_database_code               9004891
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn 0.00000 0.00000 0.00000 0.04200
U 0.00000 0.20910 0.50000 0.01300
P 0.00000 0.24820 0.00000 0.01600
O1 0.00000 0.12090 0.50000 0.02400
O2 0.00000 0.29660 0.50000 0.02700
O3 0.03710 0.20350 0.17430 0.02300
O4 0.32640 0.20750 0.53540 0.02300
Wat1 0.29910 0.42030 0.42680 0.05500
Wat2 0.11160 0.00000 -0.29250 0.08700
Wat3 0.05420 0.41510 0.78970 0.07200