#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007605.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_9007605
_chemical_name 'Scorodite'
loop_
_publ_author_name
'Kitahama K'
'Kiriyama R'
'Yoshihisa B'
_journal_name_full "Acta Crystallographica, Section B"
_journal_volume 31
_journal_year 1975
_journal_page_first 322
_journal_page_last 324
_publ_section_title
;
 Refinement of the crystal structure of scorodite
;
_chemical_formula_sum 'As Fe O6 H4'
_cell_length_a 10.325
_cell_length_b 8.953
_cell_length_c 10.038
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 927.910
_symmetry_space_group_name_H-M 'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As   0.34799   0.03556  -0.13618
Fe   0.37359   0.14651   0.18278
O1   0.19917   0.00327  -0.19453
O2   0.35791   0.00678   0.02939
O3   0.39294   0.21230  -0.16644
O4   0.44796  -0.08264  -0.21656
Wat1   0.19851   0.23012   0.11835
Wat2   0.44653   0.32843   0.06932