#------------------------------------------------------------------------------
#$Date: 2009-11-20 12:07:27 +0100 (Fri, 20 Nov 2009) $
#$Revision: 893 $
#$URL: svn://www.crystallography.net/cod/cif/9/9010002.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_9010002
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 = 263 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            'D2 K O4 P'
_chemical_name_mineral           KD2PO4
_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                   7.4794
_cell_length_b                   7.4794
_cell_length_c                   6.995
_cell_volume                     391.310
_diffrn_ambient_temperature      263
_[local]_cod_chemical_formula_sum_orig 'K D2 P O4'
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_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
D 0.14736 0.22010 0.12113 0.50000
P 0.00000 0.00000 0.00000 1.00000
O 0.14839 0.08108 0.12554 1.00000
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 0.02590 0.02590 0.01630 0.00000 0.00000 0.00000
D 0.02050 0.02380 0.02550 -0.00050 -0.00260 -0.00330
P 0.01390 0.01390 0.01740 0.00000 0.00000 0.00000
O 0.01820 0.01840 0.02270 0.00250 -0.00720 -0.00490