#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008368.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_1008368
_chemical_name_systematic
;
Tricaesium cyclo-triphosphate telluric acid hydrate
;
_chemical_formula_structural       'Cs3 (P3 O9) (Te (O H)6 (H2 O))'
_chemical_formula_sum            'Cs3 H8 O16 P3 Te'
_[local]_cod_chemical_formula_sum_orig 'H8 Cs3 O16 P3 Te'
_publ_section_title
;
Structure of a new adduct between telluric acid and a condensed
phosphate: (Cs~3~ P~3~ O~9~) (Te (O H)~6~ (H~2~ O)).
;
loop_
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    44
_journal_year                      1988
_journal_page_first                1166
_journal_page_last                 1168
_cell_length_a                     7.279(2)
_cell_length_b                     13.984(8)
_cell_length_c                     17.071(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90.42(2)
_cell_angle_gamma                  90
_cell_volume                       1737.6
_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
  Cs1+   1.000
  Te6+   6.000
  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
  Cs1   Cs1+   4 e 0.58237(4) 0.28393(2) 0.23924(2) 1.  0 d
  Cs2   Cs1+   4 e 0.24451(4) 0.07367(2) 0.93093(2) 1.  0 d
  Cs3   Cs1+   4 e 0.26971(4) 0.41182(2) 0.04547(2) 1.  0 d
  Te1   Te6+   4 e 0.22268(4) 0.74742(2) 0.00313(1) 1.  0 d
  P1    P5+    4 e 0.7101(2) 0.55387(8) 0.34332(6) 1.  0 d
  P2    P5+    4 e -0.0194(2) 0.85108(8) 0.75326(6) 1.  0 d
  P3    P5+    4 e 0.6852(2) 0.55245(8) 0.17527(6) 1.  0 d
  O1    O2-    4 e 0.0095(4) 0.2405(3) 0.4452(2) 1.  0 d
  O2    O2-    4 e 0.8649(5) 0.1384(2) 0.0457(2) 1.  0 d
  O3    O2-    4 e 0.4495(4) 0.7509(2) 0.9471(2) 1.  0 d
  O4    O2-    4 e 0.3078(5) 0.6336(2) 0.0529(2) 1.  0 d
  O5    O2-    4 e 0.3308(4) 0.8227(2) 0.0847(2) 1.  0 d
  O6    O2-    4 e 0.1139(5) 0.8271(2) 0.4215(2) 1.  0 d
  O7    O2-    4 e 0.1835(4) 0.3502(2) 0.6830(2) 1.  0 d
  O8    O2-    4 e 0.4369(5) 0.0810(3) 0.1024(2) 1.  0 d
  O9    O2-    4 e 0.8416(5) 0.0205(3) 0.8677(2) 1.  0 d
  O10   O2-    4 e 0.0999(4) 0.0717(2) 0.3086(2) 1.  0 d
  O11   O2-    4 e 0.8517(5) 0.1085(3) 0.2106(2) 1.  0 d
  O12   O2-    4 e -0.0118(5) 0.7443(2) 0.2164(2) 1.  0 d
  O13   O2-    4 e 0.3817(5) 0.0234(3) 0.2383(2) 1.  0 d
  O14   O2-    4 e 0.3336(5) 0.9676(3) 0.3753(2) 1.  0 d
  O15   O2-    4 e 0.5958(5) 0.8578(3) 0.6502(2) 1.  0 d
  O16   O2-    4 e 0.2224(6) 0.4083(3) 0.2348(3) 1.  0 d
  H1    H1+    4 e 0.143(9) 0.130(5) 0.728(4) 1.  0 d
  H2    H1+    4 e 0.813(9) 0.964(5) 0.252(4) 1.  0 d
  H3    H1+    4 e .00(1) 0.266(7) 0.903(5) 1.  0 d
  H4    H1+    4 e 0.13(1) 0.857(5) 0.902(4) 1.  0 d
  H5    H1+    4 e 0.533(9) 0.202(5) 0.066(4) 1.  0 d
  H6    H1+    4 e 0.62(1) 0.351(5) 0.920(4) 1.  0 d
  H7    H1+    4 e 0.28(1) 0.855(5) 0.091(4) 1.  0 d
  H8    H1+    4 e 0.85(1) 0.370(8) 0.086(6) 1.  0 d
_refine_ls_R_factor_all            0.024
_cod_database_code 1008368