#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007243.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_1007243
_chemical_name_systematic
;
Tellurium hexahydroxide - trisodiumcyclo-triphosphate - water (1/2/6)
;
_chemical_formula_structural       '(Te (O H)6) (Na3 P3 O9)2 (H2 O)6'
_chemical_formula_sum              'H18 Na6 O30 P6 Te'
_publ_section_title
;
Structure du trimetaphosphate-tellurate de sodium hexahydrate Te (O H)6
(Na3 P3 O9)2 (H2 O)6
;
loop_
_publ_author_name
  'Boudjada, N'
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    37
_journal_year                      1981
_journal_page_first                645
_journal_page_last                 647
_cell_length_a                     11.67(1)
_cell_length_b                     11.67(1)
_cell_length_c                     12.12(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1429.5
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m'
_symmetry_Int_Tables_number        176
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Te6+   6.000
  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
  Te1   Te6+   2 b 0. 0. 0. 1.  0 d
  P1    P5+   12 i 0.4977(1) 0.7505(1) 0.4922(1) 1.  0 d
  Na1   Na1+   6 h 0.1300(3) 0.5574(3) 0.25 1.  0 d
  Na2   Na1+   6 h 0.1266(4) 0.8465(4) 0.25 1.  0 d
  O1    O2-   12 i 0.2425(4) 0.4796(4) 0.1283(3) 1.  0 d
  O2    O2-   12 i 0.4058(4) 0.5970(4) 0.5271(3) 1.  0 d
  O3    O2-   12 i 0.6113(4) 0.8000(4) 0.5706(4) 1.  0 d
  O4    O2-   12 i 0.8670(4) -0.0004(4) 0.4061(4) 1.  0 d
  O5    O2-    6 h 0.3487(7) 0.0247(6) 0.25 1.  2 d
  O6    O2-    6 h 0.3867(6) 0.3476(6) 0.25 1.  2 d
  H1    H1+   12 i -1. -1. -1. 3.  0 dum
_refine_ls_R_factor_all            0.04