#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016581.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_9016581
loop_
_publ_author_name
'Hawthorne, F. C.'
_publ_section_title
;
 The hydrogen positions in scorodite
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2891
_journal_page_last               2892
_journal_volume                  32
_journal_year                    1976
_chemical_compound_source        'not given'
_chemical_formula_sum            'As Fe H4 O6'
_chemical_name_mineral           Scorodite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.937
_cell_length_b                   10.278
_cell_length_c                   9.996
_cell_volume                     918.177
_database_code_amcsd             0018660
_exptl_crystal_density_diffrn    3.339
_[local]_cod_chemical_formula_sum_orig 'Fe As O6 H4'
_cod_database_code               9016581
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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
Fe 0.02104 0.01873 0.02075 0.00047 0.00091 0.00052
As 0.01821 0.01713 0.01873 0.00000 0.00045 0.00052
O1 0.02590 0.01820 0.02531 -0.00140 0.00091 0.00312
O2 0.02671 0.02034 0.02278 -0.00093 0.00724 0.00000
O3 0.01821 0.03318 0.02582 -0.00512 -0.00362 0.00156
O4 0.02185 0.02783 0.02075 0.00140 -0.00091 0.00104
OW1 0.03277 0.03211 0.02430 0.00233 -0.00091 0.00520
OW2 0.02145 0.02355 0.03037 0.00000 -0.00362 -0.00052
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.14680 0.12690 0.18230 0.02014
As 0.46460 0.15160 0.36360 0.01798
O1 0.49550 0.30120 0.30440 0.02318
O2 0.58310 0.05080 0.28300 0.02318
O3 0.28590 0.11020 0.33290 0.02558
O4 0.49510 0.14260 0.52930 0.02330
OW1 0.32820 0.55430 0.43050 0.02976
OW2 0.22770 0.80060 0.38360 0.02508
H1 0.37700 0.47600 0.39700 0.01900
H2 0.30100 0.53400 0.50100 0.01900
H3 0.15700 0.85400 0.29700 0.01900
H4 0.31000 0.81000 0.41800 0.01900