#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005696.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_9005696
loop_
_publ_author_name
'Perchiazzi, N.'
'Ondrus, P.'
'Skala, R.'
_publ_section_title
;
 Ab initio X-ray powder structure determination of parascorodite, Fe(H2O)2AsO4
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1003
_journal_page_last               1007
_journal_volume                  16
_journal_year                    2004
_chemical_formula_sum            'As Fe H4 O6'
_chemical_name_mineral           Parascorodite
_space_group_IT_number           165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   8.9232
_cell_length_b                   8.9232
_cell_length_c                   9.9296
_cell_volume                     684.705
_exptl_crystal_density_diffrn    3.332
_[local]_cod_chemical_formula_sum_orig 'Fe O6 As H4'
_cod_database_code               9005696
_amcsd_database_code             AMCSD#0007029
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,1/2+z
y,-x+y,-z
-x,-x+y,1/2-z
-x+y,-x,z
-x+y,y,1/2+z
-x,-y,-z
y,x,1/2-z
-y,x-y,z
x,x-y,1/2+z
x-y,x,-z
x-y,-y,1/2-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
Fe1 0.05800 0.05800 0.05100 0.02900 0.00000 0.00000
Fe2 0.04800 0.04800 0.01700 0.02400 0.00000 0.00000
As1 0.01900 0.02100 0.01700 0.01000 -0.00010 -0.00030
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1 0.33333 0.66667 0.30700 0.05600
Fe2 0.00000 0.00000 0.00000 0.03800
Wat 0.86150 0.50460 0.06420 0.01400
As1 0.27350 0.00000 0.25000 0.02000
O1 0.46210 0.16640 0.29990 0.01200
O2 0.21360 0.06950 0.11750 0.01700