#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008005.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_1008005
_chemical_name_systematic          'DIZINC HYDROGENTRIPHOSPHATE HEXAHYDRATE'
_chemical_formula_structural       'ZN2 H P3 O10 (H2 O)6'
_chemical_formula_sum              'H13 O16 P3 Zn2'
_publ_section_title
;
Structure cristalline du tripolyphosphate acide de zinc hexahydrate,
Zn~2~ H P~3~ O~10~ (H~2~ O)~6~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    32
_journal_year                      1976
_journal_page_first                1670
_journal_page_last                 1673
_cell_length_a                     10.714(8)
_cell_length_b                     10.658(8)
_cell_length_c                     8.391(5)
_cell_angle_alpha                  114.51(1)
_cell_angle_beta                   103.21(1)
_cell_angle_gamma                  74.31(1)
_cell_volume                       831.9
_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
  Zn2+   2.000
  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
  Zn1   Zn2+   1 a 0. 0. 0. 1.  0 d
  Zn2   Zn2+   1 e 0.5 0.5 0. 1.  0 d
  Zn3   Zn2+   2 i 0.04808(8) 0.51380(8) 0.28237(10) 1.  0 d
  P1    P5+    2 i 0.7939(2) 0.5531(2) 0.0242(2) 1.  0 d
  P2    P5+    2 i 0.7723(2) 0.2789(2) -0.0002(2) 1.  0 d
  P3    P5+    2 i 0.9345(2) 0.2809(2) 0.3307(2) 1.  0 d
  O1    O2-    2 i 0.8849(5) 0.6077(6) 0.1924(7) 1.  0 d
  O2    O2-    2 i 0.6528(5) 0.6010(5) 0.0533(7) 1.  0 d
  O3    O2-    2 i 0.1793(5) 0.4185(6) 0.1245(7) 1.  0 d
  O4    O2-    2 i 0.8335(5) 0.3831(5) 0.9602(7) 1.  0 d
  O5    O2-    2 i 0.8455(5) 0.1350(5) 0.9105(7) 1.  0 d
  O6    O2-    2 i 0.6280(5) 0.3076(6) 0.9570(7) 1.  0 d
  O7    O2-    2 i 0.8037(5) 0.3261(5) 0.2088(6) 1.  0 d
  O8    O2-    2 i 0.0367(5) 0.3535(5) 0.3287(7) 1.  0 d
  O9    O2-    2 i 0.8898(5) 0.3364(5) 0.5111(6) 1.  0 d
  O10   O2-    2 i 0.9740(5) 0.1245(5) 0.2564(6) 1.  0 d
  O11   O2-    2 i 0.4812(6) 0.4658(7) 0.7270(8) 1.  0 d
  O12   O2-    2 i 0.1395(6) 0.1122(6) -0.0088(9) 1.  0 d
  O13   O2-    2 i 0.3109(10) 0.2932(14) 0.4675(19) 1.  0 d
  O14   O2-    2 i 0.0069(8) 0.1009(7) 0.6408(9) 1.  0 d
  O15   O2-    2 i 0.6598(9) 0.2623(10) 0.5150(12) 1.  0 d
  O16   O2-    2 i 0.4720(6) 0.2630(8) 0.2025(9) 1.  0 d
  H1    H1+    2 i -1. -1. -1. 13.  0 dum
_refine_ls_R_factor_all            0.06