#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$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/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
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'
_[local]_cod_chemical_formula_sum_orig 'Fe O6 As H4'
_chemical_name_mineral           Parascorodite
_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
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_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
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