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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/1/1007168.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_1007168
_chemical_name_systematic
;
Trisodium tripotassium cyclo-triphosphate telluric acid
;
_chemical_formula_structural       'Te (O H)6 (Na3 P3 O9) (K3 P3 O9)'
_chemical_formula_sum              'H6 K3 Na3 O24 P6 Te'
_publ_section_title
;
Crystal structure of a new adduct between telluric acid and alkali
cyclo-triphosphates: Te (O H)~6~ * Na~3~ P~3~ O~9~ * K~3~ P~3~
O~9~.
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    43
_journal_year                      1987
_journal_page_first                1653
_journal_page_last                 1655
_cell_length_a                     18.42(1)
_cell_length_b                     10.644(5)
_cell_length_c                     12.348(8)
_cell_angle_alpha                  90
_cell_angle_beta                   119.76(5)
_cell_angle_gamma                  90
_cell_volume                       2101.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Te6+   6.000
  K1+    1.000
  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+   4 c 0.25 0.25 0. 1.  0 d
  K1    K1+    4 e 0.5 0.14423(8) 0.25 1.  0 d
  K2    K1+    8 f 0.19707(3) 0.05296(6) 0.24996(5) 1.  0 d
  P1    P5+    8 f 0.33257(3) 0.33279(6) 0.47715(5) 1.  0 d
  P2    P5+    8 f 0.48865(3) 0.32332(6) 0.47711(5) 1.  0 d
  P3    P5+    8 f 0.09408(3) 0.40606(6) 0.52284(5) 1.  0 d
  Na1   Na1+   8 f 0.09947(6) 0.3495(1) 0.24998(9) 1.  0 d
  Na2   Na1+   4 e 0.5 0.5510(2) 0.25 1.  0 d
  O1    O2-    8 f 0.33408(10) 0.3676(2) 0.1046(2) 1.  0 d
  O2    O2-    8 f 0.20158(10) 0.2649(2) 0.1048(1) 1.  0 d
  O3    O2-    8 f 0.31902(11) 0.1174(2) 0.1049(2) 1.  0 d
  O4    O2-    8 f 0.39884(9) 0.3845(2) 0.4375(1) 1.  0 d
  O5    O2-    8 f 0.25159(10) 0.3925(2) 0.3908(2) 1.  0 d
  O6    O2-    8 f 0.13088(10) 0.1578(2) 0.3858(1) 1.  0 d
  O7    O2-    8 f 0.32711(9) 0.1871(2) 0.4374(1) 1.  0 d
  O8    O2-    8 f 0.0435(1) 0.1678(2) 0.1142(1) 1.  0 d
  O9    O2-    8 f 0.51584(9) 0.3718(2) 0.3906(1) 1.  0 d
  O10   O2-    8 f 0.46155(9) 0.1783(2) 0.4374(1) 1.  0 d
  O11   O2-    8 f 0.1265(1) 0.4856(2) 0.1090(1) 1.  0 d
  O12   O2-    8 f 0.04861(10) 0.4242(2) 0.3860(1) 1.  0 d
  H1    H1+    8 f 0.370(2) 0.364(4) 0.093(3) 1.  0 d
  H2    H1+    8 f 0.178(2) 0.323(4) 0.095(3) 1.  0 d
  H3    H1+    8 f 0.293(2) 0.067(4) 0.087(3) 1.  0 d
_refine_ls_R_factor_all            0.017