#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007209.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_1007209
_chemical_name_systematic          'Octasodium cyclo-octaphosphate hexahydrate'
_chemical_formula_structural       'Na8 (P8 O24) (H2 O)6'
_chemical_formula_sum              'H12 Na8 O30 P8'
_publ_section_title
;
Crystal structure of sodium cyclooctaphosphate hexahydrate,
Na~8~P~8~O~24~ . 6H~2~O
;
loop_
_publ_author_name
  'Schuelke, U'
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    98
_journal_year                      1992
_journal_page_first                213
_journal_page_last                 218
_cell_length_a                     6.622(2)
_cell_length_b                     10.031(4)
_cell_length_c                     11.250(4)
_cell_angle_alpha                  104.06(5)
_cell_angle_beta                   101.21(5)
_cell_angle_gamma                  90.88(5)
_cell_volume                       709.5
_cell_formula_units_Z              1
_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 0.5972(2) 0.2260(1) 0.8110(1) 1.  0 d
  P2    P5+    2 i 0.6811(2) 0.3570(1) 0.0881(1) 1.  0 d
  P3    P5+    2 i 0.9672(2) 0.2443(1) 0.2610(1) 1.  0 d
  P4    P5+    2 i 0.7811(2) -0.0188(1) 0.6984(1) 1.  0 d
  Na1   Na1+   2 i 0.2514(4) -0.0269(2) 0.5870(2) 1.  0 d
  Na2   Na1+   2 i 0.0804(3) 0.2855(2) 0.7643(2) 1.  0 d
  Na3   Na1+   2 i 0.4936(3) 0.3408(2) 0.3648(2) 1.  0 d
  Na4   Na1+   2 i 0.1851(3) 0.4392(2) 0.1073(2) 1.  0 d
  O1    O2-    2 i 0.2672(6) 0.6684(4) 0.2128(3) 1.  0 d
  O2    O2-    2 i 0.4382(5) 0.7324(4) 0.0478(3) 1.  0 d
  O3    O2-    2 i 0.2760(5) 0.9088(4) 0.1836(3) 1.  0 d
  O4    O2-    2 i 0.6101(6) 0.8144(4) 0.2704(3) 1.  0 d
  O5    O2-    2 i 0.8224(6) 0.2379(4) 0.1274(3) 1.  0 d
  O6    O2-    2 i 0.8170(6) 0.4718(4) 0.0769(3) 1.  0 d
  O7    O2-    2 i 0.5238(6) 0.3848(4) 0.1666(3) 1.  0 d
  O8    O2-    2 i 0.1261(6) 0.3614(4) 0.2918(3) 1.  0 d
  O9    O2-    2 i 0.8409(5) 0.2343(4) 0.3552(3) 1.  0 d
  O10   O2-    2 i 0.0684(6) 0.1013(4) 0.2168(3) 1.  0 d
  O11   O2-    2 i 0.0933(6) 0.9485(4) 0.3683(3) 1.  0 d
  O12   O2-    2 i 0.4045(6) 0.1065(4) 0.3743(4) 1.  0 d
  O13   O2-    2 i 0.8598(6) 0.7896(5) 0.0390(4) 1.  2 d
  O14   O2-    2 i 0.9666(7) 0.6119(4) 0.4026(4) 1.  2 d
  O15   O2-    2 i 0.5369(8) 0.5917(5) 0.4235(4) 1.  2 d
  H1    H1+    2 i 0.06(1) 0.144(8) 0.960(7) 1.  0 d
  H2    H1+    2 i 0.25(2) 0.18(1) -0.017(9) 1.  0 d
  H3    H1+    2 i 0.02(2) 0.65(1) 0.490(9) 1.  0 d
  H4    H1+    2 i 0.03(1) 0.554(7) 0.380(6) 1.  0 d
  H5    H1+    2 i 0.45(1) 0.612(9) 0.364(8) 1.  0 d
  H6    H1+    2 i 0.62(2) 0.61(1) 0.40(1) 1.  0 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1007209