#------------------------------------------------------------------------------
#$Date: 2012-02-28 16:44:07 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/00/9010000.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_9010000
loop_
_publ_author_name
'Nelmes, R. J.'
'Meyer, G. M.'
'Tibballs, J. E.'
_publ_section_title
;
 The crystal structure of tetragonal KH2PO4
 and KD2PO4 as a function of temperature
 Sample: T = 295 K
;
_journal_name_full               'Journal of Physics C: Solid State Physics'
_journal_page_first              59
_journal_page_last               75
_journal_volume                  15
_journal_year                    1982
_chemical_formula_sum            'H2 K O4 P'
_chemical_name_mineral           KH2PO4
_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                   7.4521
_cell_length_b                   7.4521
_cell_length_c                   6.974
_cell_volume                     387.293
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    2.334
_[local]_cod_chemical_formula_sum_orig 'K H2 P O4'
_cod_database_code               9010000
_amcsd_database_code             AMCSD#0013660
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
K 0.02040 0.02040 0.01410 0.00000 0.00000 0.00000
H 0.02230 0.02490 0.02680 -0.00050 -0.00190 -0.00200
P 0.01060 0.01060 0.01380 0.00000 0.00000 0.00000
O 0.01440 0.01420 0.01860 0.00190 -0.00540 -0.00390
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K 0.00000 0.00000 0.50000 1.00000
H 0.14757 0.22559 0.12161 0.50000
P 0.00000 0.00000 0.00000 1.00000
O 0.14839 0.08264 0.12584 1.00000