#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9007430
loop_
_publ_author_name
'Frazer B C'
'Pepinsky R'
_publ_section_title
;
 X-ray analysis of the ferroelectric transition in KH2PO4
 Sample: at T = 116 K
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              273
_journal_page_last               285
_journal_volume                  6
_journal_year                    1953
_chemical_formula_sum            'H2 K O4 P'
_chemical_name_mineral           Archerite
_symmetry_space_group_name_H-M   'F d d'
_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      116
_[local]_cod_chemical_formula_sum_orig 'K P (O4 H2)'
_cod_database_code               9007430
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
3/4-x,3/4+y,3/4+z
3/4-x,1/4+y,1/4+z
1/4-x,3/4+y,1/4+z
1/4-x,1/4+y,3/4+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,+z
-x,-y,+z
-x,1/2-y,1/2+z
3/4+x,1/4-y,1/4+z
3/4+x,3/4-y,3/4+z
1/4+x,1/4-y,3/4+z
1/4+x,3/4-y,1/4+z
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
K 0.00000 0.00000 0.51200 1.00000 0.00583
P 0.00000 0.00000 0.00000 1.00000 0.00494
O1 0.11600 0.03500 0.13600 0.50000 0.00469
O-H1 0.11600 0.03500 0.13600 0.50000 0.00469
O2 -0.03500 0.11600 -0.12400 0.50000 0.00469
O-H2 -0.03500 0.11600 -0.12400 0.50000 0.00469