#------------------------------------------------------------------------------
#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9007580.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_9007580
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
 Locality: synthetic
 Note: known as ADP
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2721
_journal_page_last               2726
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'H6 N O4 P'
_chemical_name_mineral           Biphosphammite
_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                   7.4997
_cell_length_b                   7.4997
_cell_length_c                   7.5494
_cell_volume                     424.620
_exptl_crystal_density_diffrn    1.799
_[local]_cod_chemical_formula_sum_orig 'P N O4 H6'
_cod_database_code               9007580
_amcsd_database_code             AMCSD#0009411
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
P 0.01567 0.01567 0.02425 0.00000 0.00000 0.00000
N 0.03134 0.03134 0.02541 0.00000 0.00000 0.00000
O 0.02137 0.02365 0.03407 0.00370 -0.00631 -0.01061
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
P 0.00000 0.00000 0.00000 1.00000 ?
N 0.00000 0.00000 0.50000 1.00000 ?
O 0.08430 0.14660 0.11510 1.00000 ?
H(n) -0.00200 0.08900 0.56300 1.00000 0.03546
H(o) 0.25000 0.15000 0.12500 0.50000 0.06333