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#$Date: 2013-03-29 12:50:04 +0200 (Fri, 29 Mar 2013) $
#$Revision: 77877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009237.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_9009237
loop_
_publ_author_name
'Levy, H. A.'
'Peterson, S. W.'
'Simonsen, S. H.'
_publ_section_title
;
 Neutron diffraction study of the ferroelectric modification of potassium
 dihydrogen phosphate
 Note sample at T = 113 K
;
_journal_name_full               'Physical Review'
_journal_page_first              1120
_journal_page_last               1121
_journal_volume                  93
_journal_year                    1954
_chemical_formula_structural     KH2PO4
_chemical_formula_sum            'H2 K O4 P'
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.53
_cell_length_b                   10.44
_cell_length_c                   6.90
_cell_volume                     758.539
_diffrn_ambient_temperature      113
_exptl_crystal_density_diffrn    2.383
_[local]_cod_chemical_formula_sum_orig 'K P O4 H2'
_cod_database_code               9009237
_amcsd_database_code             AMCSD#0011657
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+x,1/4-y,1/4+z
1/4+x,3/4-y,3/4+z
3/4+x,1/4-y,3/4+z
3/4+x,3/4-y,1/4+z
1/4-x,1/4+y,1/4+z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
-x,1/2-y,1/2+z
-x,-y,+z
1/2-x,1/2-y,+z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K 0.00000 0.00000 0.51200 0.00507
P 0.00000 0.00000 0.00000 0.00760
O1 0.11600 0.03450 0.13100 0.00760
O2 -0.03450 0.11600 -0.12350 0.00760
H 0.18800 -0.03750 0.13350 0.02533