#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/9/9010001.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_9010001
_chemical_name 'KD2PO4'
loop_
_publ_author_name
'Nelmes R J'
'Meyer G M'
'Tibballs J E'
_journal_name_full "Journal of Physics C: Solid State Physics"
_journal_volume 15
_journal_year 1982
_journal_page_first 59
_journal_page_last 75
_publ_section_title
;
 The crystal structure of tetragonal KH2PO4
 and KD2PO4 as a function of temperature
 Sample: T = 227 K
;
_chemical_formula_sum 'K D2 P O4'
_cell_length_a 7.459
_cell_length_b 7.459
_cell_length_c 6.957
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 387.064
_symmetry_space_group_name_H-M 'I -4 2 d'
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   0.14901   0.22016   0.12098   0.50000
P   0.00000   0.00000   0.00000   1.00000
O   0.14947   0.08091   0.12623   1.00000