#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007097.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_1007097
_chemical_name_systematic          'Sodium phosphate hemihydrate'
_chemical_formula_structural       'Na3 P O4 (H2 O).5'
_chemical_formula_sum              'H Na3 O4.5 P'
_publ_section_title
;
Crystal Structure of Na~3~ P O~4~ (H~2~ O)~.5~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    46
_journal_year                      1983
_journal_page_first                193
_journal_page_last                 196
_cell_length_a                     9.631(3)
_cell_length_b                     5.416(2)
_cell_length_c                     16.938(8)
_cell_angle_alpha                  90
_cell_angle_beta                   102.60(5)
_cell_angle_gamma                  90
_cell_volume                       862.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  Na1+   1.000
  O2-   -2.000
  H1+    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 f 0.15691(4) 0.38662(7) 0.11307(2) 1.  0 d
  Na1   Na1+   8 f 0.18100(8) 0.5305(1) 0.95193(4) 1.  0 d
  Na2   Na1+   8 f 0.00084(9) 0.0973(2) 0.59730(5) 1.  0 d
  Na3   Na1+   8 f 0.64975(7) 0.1680(1) 0.78490(4) 1.  0 d
  O1    O2-    4 e 0. 0.9551(3) 0.25 1.  0 d
  O2    O2-    8 f 0.1013(1) 0.2354(2) 0.03580(7) 1.  0 d
  O3    O2-    8 f 0.0324(1) 0.5265(2) 0.64902(7) 1.  0 d
  O4    O2-    8 f 0.7564(1) 0.2800(2) 0.67431(7) 1.  0 d
  O5    O2-    8 f 0.7412(1) 0.1124(2) 0.09349(7) 1.  0 d
  H1    H1+    8 f 0.429(3) 0.357(6) 0.229(2) 1.  0 d
_refine_ls_R_factor_all            0.027