#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009805.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_9009805
loop_
_publ_author_name
'Bodenstein, D.'
'Brehm, A.'
'Jones, P. G.'
'Schwarzmann, E.'
'Sheldrick, G. M.'
_publ_section_title
;
 Preparation and crystal structure of arsenic(III) phosphorus(V) oxide, AsPO4
;
_journal_name_full               'Zeitschrift fur Naturforschung B'
_journal_page_first              136
_journal_page_last               137
_journal_volume                  37
_journal_year                    1982
_chemical_formula_structural     AsPO4
_chemical_formula_sum            'As O4 P'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4315
_cell_length_b                   5.0229
_cell_length_c                   7.2039
_cell_formula_units_Z            4
_cell_volume                     305.089
_database_code_amcsd             0015836
_exptl_crystal_density_diffrn    3.699
_cod_original_formula_sum        'As P O4'
_cod_database_code               9009805
_amcsd_formula_title             AsPO4
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
As 0.01140 0.01080 0.01170 0.00000 -0.00140 0.00000
P 0.01010 0.00790 0.01120 0.00000 -0.00010 0.00000
O1 0.01490 0.00990 0.01650 0.00300 0.00230 0.00240
O2 0.01060 0.01620 0.01250 0.00000 0.00220 0.00000
O3 0.01300 0.01780 0.01770 0.00000 -0.00230 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
As 0.24440 0.25000 -0.19640
P 0.08250 0.25000 0.18370
O1 0.10470 0.00320 0.31280
O2 0.23100 0.25000 0.05220
O3 -0.07380 0.25000 0.09130
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015836
