#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007063.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_1007063
_chemical_name_systematic
;
Tellurium tripotassium hexahydroxide cyclo-triphosphate dihydrate
;
_chemical_formula_structural       'Te (O H)6 (K3 P3 O9) (H2 O)2'
_chemical_formula_sum              'H10 K3 O17 P3 Te'
_publ_section_title
;
Structure d'un Trimetaphosphate-Tellurate de Potassium Dihydrate Te (O
H)~6~ K~3~ P~3~ O~9~ (H~2~ O)~2~
;
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                647
_journal_page_last                 649
_cell_length_a                     15.61(4)
_cell_length_b                     7.456(2)
_cell_length_c                     14.84(4)
_cell_angle_alpha                  90
_cell_angle_beta                   108.01(5)
_cell_angle_gamma                  90
_cell_volume                       1642.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+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+   4 e 0.18772(2) 0.25191(6) 0.10579(3) 1.  0 d
  K1    K1+    4 e 0.60839(8) 0.7988(2) 0.5051(1) 1.  0 d
  K2    K1+    4 e 0.44721(8) 0.0503(2) 0.2716(1) 1.  0 d
  K3    K1+    4 e 0.94655(9) 0.3136(2) 0.3718(1) 1.  0 d
  P1    P5+    4 e 0.74625(9) 0.1616(2) 0.6492(1) 1.  0 d
  P2    P5+    4 e 0.62505(9) 0.2787(2) 0.4688(1) 1.  0 d
  P3    P5+    4 e 0.60188(9) 0.4089(2) 0.6443(1) 1.  0 d
  O1    O2-    4 e 0.1999(3) 0.2615(8) -0.0184(3) 1.  0 d
  O2    O2-    4 e 0.1810(3) 0.2552(7) 0.2319(3) 1.  0 d
  O3    O2-    4 e 0.1980(3) -0.0023(6) 0.1083(3) 1.  0 d
  O4    O2-    4 e 0.3141(3) 0.2940(6) 0.1477(3) 1.  0 d
  O5    O2-    4 e 0.0606(2) 0.2168(6) 0.0588(3) 1.  0 d
  O6    O2-    4 e 0.1646(3) 0.5083(6) 0.0985(4) 1.  0 d
  O7    O2-    4 e 0.7058(3) -0.0116(6) 0.6638(3) 1.  0 d
  O8    O2-    4 e 0.8450(2) 0.3119(6) 0.1874(3) 1.  0 d
  O9    O2-    4 e 0.6459(3) 0.3719(7) 0.3901(3) 1.  0 d
  O10   O2-    4 e 0.5573(3) 0.1348(6) 0.4495(3) 1.  0 d
  O11   O2-    4 e 0.5321(2) 0.2818(5) 0.6525(3) 1.  0 d
  O12   O2-    4 e 0.6033(3) 0.5928(6) 0.6820(3) 1.  0 d
  O13   O2-    4 e 0.7190(2) 0.2936(5) 0.0384(3) 1.  0 d
  O14   O2-    4 e 0.7002(2) 0.3234(6) 0.6892(3) 1.  0 d
  O15   O2-    4 e 0.6001(2) 0.4300(5) 0.5357(3) 1.  0 d
  O16   O2-    4 e -0.9001(3) 0.4558(7) 0.3405(3) 1.  2 d
  O17   O2-    4 e 0.0404(3) -0.0286(8) 0.3952(4) 1.  2 d
  H1    H1+    4 e -1. -1. -1. 10.  0 dum
_refine_ls_R_factor_all            0.03
_cod_database_code 1007063