#------------------------------------------------------------------------------
#$Date: 2010-06-10 16:11:07 +0100 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9009714.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_9009714
loop_
_publ_author_name
'Piret, P.'
'Declercq, J.-P.'
_publ_section_title
;
 Structure cristalline de l'upalite Al[(UO2)3O(OH)(PO4)2]*7H2O.
 Un exemple de macle mimetique
 Locality: Kobokobo, Kivu, Democratic Republic of the Congo
;
_journal_name_full               'Bulletin de Mineralogie'
_journal_page_first              383
_journal_page_last               389
_journal_volume                  106
_journal_year                    1983
_chemical_formula_sum            'Al H15 O23 P2 U3'
_chemical_name_mineral           Upalite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.5
_cell_angle_gamma                90
_cell_length_a                   13.704
_cell_length_b                   16.82
_cell_length_c                   9.332
_cell_volume                     2001.363
_exptl_crystal_density_diffrn    3.937
_[local]_cod_chemical_formula_sum_orig 'Al U3 P2 O23 H15'
_cod_original_cell_volume        2001.364
_cod_database_code               9009714
_amcsd_database_code             AMCSD#0012643
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+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
U1 0.01280 0.01880 0.00840 0.00220 0.00660 0.00230
U2 0.01030 0.01850 0.00590 -0.00090 0.00310 -0.00100
U3 0.01120 0.01170 0.00510 -0.00210 0.00350 -0.00090
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Al6 0.00000 0.50000 0.50000 0.01938
Al7 0.00000 0.00000 0.50000 0.03445
U1 0.38600 0.21420 0.06730 0.01254
U2 0.70060 0.24790 0.29400 0.01153
U3 0.59100 0.24410 0.84910 0.01115
P4 0.48870 0.19190 0.44400 0.01089
P5 0.30020 0.19060 -0.30550 0.01254
O8 0.37550 0.10930 0.07180 0.02128
O9 0.40360 0.31940 0.05880 0.02736
O10 0.75040 0.14950 0.31100 0.03141
O11 0.65370 0.34550 0.28540 0.03040
O12 0.54670 0.34330 -0.14410 0.02508
O13 0.63580 0.14550 -0.16020 0.02178
O-H14 0.56090 0.19710 0.07480 0.00925
O15 0.54780 0.20300 0.33820 0.02647
O16 0.37460 0.20790 0.33590 0.01710
O17 0.22640 0.23200 0.06700 0.02229
O18 0.23970 0.21030 -0.19450 0.01735
O19 0.41410 0.20000 -0.19960 0.02267
O20 0.27420 0.25290 -0.43660 0.01343
O21 0.53630 0.25180 0.57740 0.01482
O22 0.49530 0.10750 0.50820 0.02533
O23 0.27500 0.10650 -0.36470 0.02900
Wat24 0.58700 0.00400 0.71040 0.04635
Wat25 0.12140 0.49790 0.44730 0.04585
Wat26 0.12290 0.03220 0.65710 0.03432
Wat27 0.45130 0.39380 0.46420 0.03103
Wat28 0.56390 0.48770 0.35560 0.04559
Wat29 0.28910 0.40770 -0.33170 0.04724
Wat30 0.09030 0.46400 0.10120 0.04230