#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007096.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_1007096
_chemical_name_systematic
;
Potassium hydrogendiphosphate (telluric acid) hydrate
;
_chemical_formula_structural       '(K3 H P2 O7) (Te (O H)6) (H2 O)'
_chemical_formula_sum              'H9 K3 O14 P2 Te'
_publ_section_title
;
Structure of a potassium diphosphate tellurate hydrate (K~3~ H P~2~
O~7~) (Te (O H)~6~) (H~2~ O)
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    39
_journal_year                      1983
_journal_page_first                27
_journal_page_last                 28
_cell_length_a                     15.98(8)
_cell_length_b                     7.226(5)
_cell_length_c                     6.253(5)
_cell_angle_alpha                  109.49(6)
_cell_angle_beta                   84.34(7)
_cell_angle_gamma                  101.83(7)
_cell_volume                       665.9
_cell_formula_units_Z              2
_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
  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+   1 g 0. 0.5 0.5 1.  0 d
  Te2   Te6+   1 h 0.5 0.5 0.5 1.  0 d
  K1    K1+    2 i 0.58827(10) 0.1845(2) 0.8186(2) 1.  0 d
  K2    K1+    2 i 0.93837(9) 0.8386(2) 0.1833(3) 1.  0 d
  K3    K1+    2 i 0.26224(7) 0.4958(2) 0.6347(2) 1.  0 d
  P1    P5+    2 i 0.18418(8) 1.0001(2) 0.1536(2) 1.  0 d
  P2    P5+    2 i 0.32059(8) 0.0334(2) 0.8024(2) 1.  0 d
  O1    O2-    2 i 0.3995(2) 0.4566(6) 0.3362(7) 1.  1 d
  O2    O2-    2 i 0.5047(3) 0.7826(5) 0.5800(7) 1.  1 d
  O3    O2-    2 i 0.4285(2) 0.5096(6) 0.7667(7) 1.  1 d
  O4    O2-    2 i 0.0922(3) 0.5450(7) 0.6940(8) 1.  1 d
  O5    O2-    2 i 0.0736(3) 0.4028(7) 0.2440(8) 1.  1 d
  O6    O2-    2 i 0.0321(3) 0.7681(7) 0.4904(8) 1.  1 d
  O7    O2-    2 i 0.1885(3) 0.9039(6) 0.3359(7) 1.  0 d
  O8    O2-    2 i 0.1078(3) 0.9016(6) 0.0094(7) 1.  0 d
  O9    O2-    2 i 0.1943(3) 0.2231(5) 0.2510(7) 1.  0 d
  O10   O2-    2 i 0.2692(2) 0.9478(6) -0.0057(7) 1.  1 d
  O11   O2-    2 i 0.3489(2) 0.8571(6) 0.6278(7) 1.  0 d
  O12   O2-    2 i 0.2552(3) 0.1150(6) 0.7055(7) 1.  0 d
  O13   O2-    2 i 0.3914(3) 0.1988(6) -0.0827(7) 1.  0 d
  O14   O2-    2 i 0.2568(3) 0.5499(6) 0.0872(8) 1.  2 d
  H1    H1+    2 i -1. -1. -1. 9.  0 dum
_refine_ls_R_factor_all            0.036
_cod_database_code 1007096