#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/72/1007252.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_1007252
_chemical_name_systematic          'Pentazinc bis(triphosphate(V)) 17-hydrate'
_chemical_formula_structural       'Zn5 (P3 O10)2 (H2 O)17'
_chemical_formula_sum              'H34 O37 P6 Zn5'
_publ_section_title
;
Structure cristalline du tripolyphosphate de zinc heptadecahydrate: Zn5
(P3 O10)2 (H2 O)17
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    31
_journal_year                      1975
_journal_page_first                2482
_journal_page_last                 2486
_cell_length_a                     10.766(8)
_cell_length_b                     10.316(8)
_cell_length_c                     8.525(5)
_cell_angle_alpha                  111.39(5)
_cell_angle_beta                   115.08(5)
_cell_angle_gamma                  70.19(5)
_cell_volume                       779.2
_cell_formula_units_Z              1
_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+   2 i 0.46640(5) 0.05593(5) 0.74300(6) 1.  0 d
  Zn3   Zn2+   2 i 0.26862(2) 0.54272(5) 0.26141(7) 1.  0 d
  P1    P5+    2 i 0.2537(1) 0.0660(1) 0.3626(1) 1.  0 d
  P2    P5+    2 i 0.1769(1) 0.2457(1) 0.1240(1) 1.  0 d
  P3    P5+    2 i 0.4548(3) 0.2208(1) 0.1299(1) 1.  0 d
  O1    O2-    2 i 0.2437(3) 0.2067(3) 0.3106(4) 1.  0 d
  O2    O2-    2 i 0.3019(3) 0.1816(3) 0.0453(4) 1.  0 d
  O3    O2-    2 i 0.1150(3) 0.0249(3) 0.2664(4) 1.  0 d
  O4    O2-    2 i 0.6278(3) 0.0492(3) 0.6918(4) 1.  0 d
  O5    O2-    2 i 0.2894(3) 0.1165(3) 0.5644(4) 1.  0 d
  O6    O2-    2 i 0.1385(3) 0.4040(3) 0.1613(5) 1.  0 d
  O7    O2-    2 i 0.0605(3) 0.1677(4) -0.0023(4) 1.  0 d
  O8    O2-    2 i 0.5498(4) 0.1204(4) 0.2463(5) 1.  0 d
  O9    O2-    2 i 0.4955(4) 0.1950(4) -0.0289(4) 1.  0 d
  O10   O2-    2 i 0.4400(4) 0.3738(4) 0.2377(5) 1.  0 d
  O11   O2-    2 i 0.5877(5) 0.3207(4) 0.6337(7) 1.  2 d
  O12   O2-    2 i 0.7771(7) 0.4327(5) 0.9914(6) 1.  2 d
  O13   O2-    2 i 0.8970(4) 0.2827(4) 0.7097(5) 1.  2 d
  O14   O2-    2 i 0.6861(4) 0.4601(4) 0.4755(5) 1.  2 d
  O15   O2-    2 i 0.8271(4) 0.1562(4) 0.0794(5) 1.  2 d
  O16   O2-    2 i 0.8961(6) 0.0805(6) 0.3937(7) 1.  2 d
  O17   O2-    2 i 0.1183(6) 0.3764(6) 0.7137(8) 1.  2 d
  O18   O2-    1 e 0.5 0.5 0. 1.  2 d
  O19   O2-    2 i 0.9142(9) 0.3934(9) 0.3854(12) 1.  2 d
  H1    H1+    2 i -1. -1. -1. 17.  0 dum
_refine_ls_R_factor_all            0.04
_cod_database_code 1007252