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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008193.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_1008193
_chemical_name_systematic          'Potassium dihydrogen phosphate'
_chemical_formula_structural       'K H2 P O4'
_chemical_formula_sum              'H2 K O4 P'
_publ_section_title
;
Neutron diffraction study of the ferroelectric modification of
potassium dihydrogen phosphate
;
loop_
_publ_author_name
  'Peterson, S W'
  'Levy, H A'
  'Simonsen, S H'
_journal_name_full
;
Physical Review (1,1893-132,1963/141,1966-188,1969)
;
_journal_coden_ASTM                PHRVAO
_journal_volume                    93
_journal_year                      1954
_journal_page_first                1120
_journal_page_last                 1121
_cell_length_a                     10.53
_cell_length_b                     10.44
_cell_length_c                     6.9
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       758.5
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'F d d 2 S'
_symmetry_Int_Tables_number        43
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/4-x,1/4+y,3/4+z'
  '1/4+x,1/4-y,3/4+z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  '1/4-x,3/4+y,1/4+z'
  '3/4-x,1/4+y,1/4+z'
  '3/4-x,3/4+y,3/4+z'
  '1/4+x,3/4-y,1/4+z'
  '3/4+x,1/4-y,1/4+z'
  '3/4+x,3/4-y,3/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  O2-   -2.000
  H1+    1.000
  K1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  P1    P5+    8 a 0. 0. 0. 1.  0 d
  O1    O2-   16 b 0.116 0.0345 0.131 1.  0 d
  O2    O2-   16 b -0.0345 0.116 -0.1235 1.  0 d
  H1    H1+   16 b 0.188 -0.0375 0.1355 1.  0 d
  K1    K1+    8 a 0. 0. 0.512 1.  0 d
_refine_ls_R_factor_all            0.059