#------------------------------------------------------------------------------
#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004896.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_9004896
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: FeUAs8
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1699
_journal_page_last               1718
_journal_volume                  42
_journal_year                    2004
_chemical_formula_sum            'As2 Fe H16 O20 U2'
_chemical_name_mineral           Metakahlerite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.3701
_cell_angle_beta                 84.024
_cell_angle_gamma                81.839
_cell_length_a                   7.2072
_cell_length_b                   9.8242
_cell_length_c                   13.2708
_cell_volume                     897.678
_exptl_crystal_density_diffrn    3.766
_[local]_cod_chemical_formula_sum_orig 'Fe U2 As2 O20 H16'
_cod_database_code               9004896
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.32670 0.36070 0.26030 0.02000
U1 0.23440 0.69300 0.40080 0.01100
U2 0.22820 0.20100 -0.09140 0.01200
As1 0.25150 0.87160 0.12000 0.01200
As2 0.24640 0.37800 -0.37260 0.01300
O1 0.26200 0.04610 0.06760 0.02100
O2 0.19630 0.83440 0.46280 0.01800
O3 0.18870 0.33990 -0.02600 0.02000
O4 0.08730 0.81210 0.06730 0.02000
O5 0.45880 0.77620 0.10090 0.02100
O6 0.45420 0.28150 -0.38730 0.02100
O7 0.08250 0.31520 -0.42310 0.02000
O8 0.26090 0.54910 -0.43590 0.02200
O9 0.19600 0.85530 0.24830 0.02200
O10 0.27160 0.54640 0.33810 0.02300
O11 0.26830 0.06250 -0.15760 0.02600
O12 0.18880 0.37170 -0.24560 0.02100
Wat1 0.41130 0.18000 0.19650 0.03200
Wat2 0.56970 0.28960 0.34250 0.03900
Wat3 0.17660 0.23380 0.38470 0.04000
Wat4 0.08330 0.43290 0.17990 0.04100
Wat5 0.47860 0.48030 0.13490 0.04100
Wat6 0.96280 0.09590 0.29730 0.03800
Wat7 0.78330 0.28120 0.11590 0.05400
Wat8 0.36660 0.00730 0.59240 0.06400
_journal_paper_doi 10.2113/gscanmin.42.6.1699