#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$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
_chemical_name 'Parascorodite'
loop_
_publ_author_name
'Perchiazzi N'
'Ondrus P'
'Skala R'
_journal_name_full "European Journal of Mineralogy"
_journal_volume 16
_journal_year 2004
_journal_page_first 1003
_journal_page_last 1007
_publ_section_title
;
 Ab initio X-ray powder structure determination of parascorodite, Fe(H2O)2AsO4
;
_chemical_formula_sum 'Fe O6 As H4'
_cell_length_a 8.9232
_cell_length_b 8.9232
_cell_length_c 9.9296
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 684.705
_symmetry_space_group_name_H-M 'P -3 c 1'
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_Uiso_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