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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/1/1007249.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_1007249
_chemical_name_systematic
;
Potassium cyclo-hexaphosphate(V) bis(hexahydrogentellurate) trihydrate
;
_chemical_formula_structural       'K6 (P6 O18) (Te (O H)6)2 (H2 O)3'
_chemical_formula_sum              'H18 K6 O33 P6 Te2'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. XVI.Structures of potassium
cyclo-hexaphosphate ditellurate trihydrate and rubidium cyclo-
hexaphosphate tritellurate tetrahydrate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    47
_journal_year                      1991
_journal_page_first                1576
_journal_page_last                 1579
_cell_length_a                     13.084(5)
_cell_length_b                     13.084(5)
_cell_length_c                     34.799990000(19999998)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       5159.3
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'R -3 c H'
_symmetry_Int_Tables_number        167
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,1/2-z'
  '-x,y-x,1/2-z'
  'x-y,-y,1/2-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,1/6+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '2/3-x+y,1/3+y,5/6+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,1/6-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  '2/3+x-y,1/3-y,5/6-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Te6+   6.000
  K1+    1.000
  P5+    5.000
  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+  12 c 0. 0. 0.13939(1) 1.  0 d
  K1    K1+   18 e 0.43031(9) 0. 0.25 1.  0 d
  K2    K1+   18 d 0.5 0. 0.5 1.  0 d
  P1    P5+   36 f 0.47833(6) 0.37028(6) 0.84847(2) 1.  0 d
  O1    O2-   36 f 0.1320(2) 0.0377(2) 0.32827(9) 1.  1 d
  O2    O2-   36 f 0.1362(2) 0.0984(2) 0.10866(8) 1.  1 d
  O3    O2-   36 f 0.2491(3) 0.3228(2) 0.16494(9) 1.  0 d
  O4    O2-   36 f 0.4656(2) 0.3470(2) 0.27905(7) 1.  0 d
  O5    O2-   36 f 0.4771(3) 0.1971(2) 0.31754(8) 1.  0 d
  O6    O2-   18 e 0.2153(9) 0. 0.25 1.  2 d
  H1    H1+   36 f 0.097(7) 0.189(6) 0.164(2) 1.  0 d
  H2    H1+   36 f 0.762(6) 0.479(6) 0.247(2) 1.  0 d
  H3    H1+   36 f -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.03