#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007098.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_1007098
_chemical_name_systematic          'Disodium hydrogencyclo-triphosphate'
_chemical_formula_structural       'Na2 H P3 O9'
_chemical_formula_sum              'H Na2 O9 P3'
_publ_section_title
;
Structure d'un Trimetaphosphate Acide de Sodium: Na~2~ H P~3~ O~9~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Guitel, J C'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    39
_journal_year                      1983
_journal_page_first                809
_journal_page_last                 810
_cell_length_a                     7.788(5)
_cell_length_b                     7.809(5)
_cell_length_c                     7.129(5)
_cell_angle_alpha                  116.69(5)
_cell_angle_beta                   103.41(5)
_cell_angle_gamma                  81.94(5)
_cell_volume                       376.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-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+    2 i 0.5448(1) 0.6271(1) 0.8196(1) 1.  0 d
  P2    P5+    2 i 0.7914(1) 0.8433(1) 0.7832(1) 1.  0 d
  P3    P5+    2 i 0.7939(1) 0.8448(1) 0.1900(1) 1.  0 d
  Na1   Na1+   2 i 0.1456(1) 0.6520(2) 0.4854(2) 1.  0 d
  Na2   Na1+   2 i 0.1614(2) 0.6476(2) -0.0166(2) 1.  0 d
  O1    O2-    2 i 0.3996(3) 0.2385(3) 0.2754(3) 1.  0 d
  O2    O2-    2 i 0.8336(3) 0.9328(3) 0.0399(3) 1.  0 d
  O3    O2-    2 i 0.6025(3) 0.7643(3) 0.0756(3) 1.  0 d
  O4    O2-    2 i 0.6612(3) 0.4516(3) 0.7633(3) 1.  0 d
  O5    O2-    2 i 0.6499(3) 0.3778(3) 0.2304(3) 1.  0 d
  O6    O2-    2 i 0.7711(3) 0.0162(3) 0.7370(3) 1.  0 d
  O7    O2-    2 i 0.9250(3) 0.6912(3) 0.6945(3) 1.  0 d
  O8    O2-    2 i 0.7776(3) 0.0182(3) 0.3973(3) 1.  0 d
  O9    O2-    2 i 0.9269(3) 0.6910(3) 0.1951(3) 1.  0 d
  H1    H1+    2 i 0.784(8) 0.021(8) 0.520(8) 1.  0 d
_refine_ls_R_factor_all            0.034
_cod_database_code 1007098