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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000129.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_9000129
loop_
_publ_author_name
'Ross, M.'
'Evans, H. T.'
'Appleman, D. E.'
_publ_section_title
;
 Studies of the torbernite minerals (II): The crystal structure of
 meta-torbernite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1603
_journal_page_last               1621
_journal_volume                  49
_journal_year                    1964
_chemical_formula_sum            'Cu H4 O8 P U2'
_chemical_name_mineral           Metatorbernite
_space_group_IT_number           85
_symmetry_space_group_name_Hall  'P 4ab -1ab'
_symmetry_space_group_name_H-M   'P 4/n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.969
_cell_length_b                   6.969
_cell_length_c                   17.306
_cell_volume                     840.500
_exptl_crystal_density_diffrn    11.105
_[local]_cod_cif_authors_sg_H-M  'P 4/n'
_[local]_cod_chemical_formula_sum_orig 'P Cu U2 O8 H4'
_cod_database_code               9000129
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,-x,-z
1/2-y,1/2+x,z
1/2+x,1/2+y,-z
-x,-y,z
-y,x,-z
1/2+y,1/2-x,z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P1 0.25000 0.75000 0.00000 0.00127
P2 0.25000 0.75000 0.50000 0.00127
Cu 0.25000 0.25000 0.80990 0.01393
U1 0.25000 0.25000 0.05100 0.00963
U2 0.25000 0.25000 0.55240 0.00798
O1 0.25000 0.25000 0.15640 0.02026
O2 0.25000 0.25000 0.65630 0.01520
O3 0.25000 0.25000 0.94880 0.00887
O4 0.25000 0.25000 0.44030 0.01900
O5 0.78340 0.08020 0.44660 0.02026
O6 0.70380 0.08180 0.94860 0.00507
Wat7 0.34760 0.98140 0.31050 0.03420
Wat8 0.22250 0.97680 0.80950 0.03293