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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010002.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_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_paper_doi               10.1088/0022-3719/15/1/005
_journal_volume                  15
_journal_year                    1982
_chemical_formula_structural     KD2PO4
_chemical_formula_sum            'D2 K O4 P'
_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                   7.4794
_cell_length_b                   7.4794
_cell_length_c                   6.995
_cell_formula_units_Z            4
_cell_volume                     391.310
_diffrn_ambient_temperature      263
_exptl_crystal_density_diffrn    2.344
_cod_original_formula_sum        'K D2 P O4'
_cod_database_code               9010002
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 0.02590 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
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
_database_code_amcsd 0013167
