#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007581.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_9007581
loop_
_publ_author_name
'Khan, A. A.'
'Baur, W. H.'
_publ_section_title
;
 Refinement of the crystal structures of ammonium dihydrogen phosphate and
 ammonium dihydrogen arsenate
 Note: known as ADA
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2721
_journal_page_last               2726
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'As H6 N O4'
_chemical_name_mineral           NH4H2AsO4
_space_group_IT_number           122
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.6998
_cell_length_b                   7.6998
_cell_length_c                   7.7158
_cell_volume                     457.446
_exptl_crystal_density_diffrn    2.308
_[local]_cod_chemical_formula_sum_orig 'As N O4 H6'
_cod_database_code               9007581
_amcsd_database_code             AMCSD#0009412
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-y,-x,3/4+z
-y,1/2-x,1/4+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,1/2+y,1/4-z
1/2-x,+y,3/4-z
-x,-y,z
1/2-x,1/2-y,1/2+z
1/2+y,x,3/4+z
+y,1/2+x,1/4+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,1/2-y,1/4-z
1/2+x,-y,3/4-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
As 0.01712 0.01712 0.02684 0.00000 0.00000 0.00000
N 0.03364 0.03364 0.02684 0.00000 0.00000 0.00000
O 0.02343 0.02643 0.04373 0.00571 -0.00843 -0.01445
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
As 0.00000 0.00000 0.00000 1.00000 ?
N 0.00000 0.00000 0.50000 1.00000 ?
O 0.08690 0.15780 0.12330 1.00000 ?
H(n) 0.01400 0.12000 0.56700 1.00000 0.03040
H(o) 0.25000 0.19900 0.12500 0.50000 0.05826