#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008012.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_1008012
_chemical_name_systematic          'SODIUM DIZINC TRIPHOSPHATE NONAHYDRATE'
_chemical_formula_structural       'NA ZN2 P3 O10 (H2 O)9'
_chemical_formula_sum              'H18 Na O19 P3 Zn2'
_publ_section_title
;
Structure cristalline du tripolyphosphate mixte zinc-sodium nonahydrate
: Zn~2~ Na P~3~ O~10~ . 9 H~2~ O
;
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                    33
_journal_year                      1977
_journal_page_first                1427
_journal_page_last                 1431
_cell_length_a                     10.454(5)
_cell_length_b                     10.675(5)
_cell_length_c                     8.629(4)
_cell_angle_alpha                  101.14(2)
_cell_angle_beta                   109.85(2)
_cell_angle_gamma                  99.03(2)
_cell_volume                       862.5
_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
  Na1+   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
  Zn1   Zn2+   1 a 0. 0. 0. 1.  0 d
  Zn2   Zn2+   1 h 0.5 0.5 0.5 1.  0 d
  Zn3   Zn2+   2 i 0.49603(7) 0.04736(6) 0.76744(8) 1.  0 d
  Na1   Na1+   2 i 0.0230(3) 0.1316(2) 0.4086(3) 1.  0 d
  P1    P5+    2 i 0.2888(1) 0.0637(1) 0.9589(2) 1.  0 d
  P2    P5+    2 i 0.2835(1) 0.2238(1) 0.2698(2) 1.  0 d
  P3    P5+    2 i 0.5504(1) 0.2062(1) 0.5070(2) 1.  0 d
  O1    O2-    2 i 0.1324(4) 0.0256(4) 0.8756(5) 1.  0 d
  O2    O2-    2 i 0.3571(4) 0.1081(4) 0.8443(5) 1.  0 d
  O3    O2-    2 i 0.6531(4) 0.0407(4) 0.9635(5) 1.  0 d
  O4    O2-    2 i 0.3330(4) 0.1954(4) 0.1140(4) 1.  0 d
  O5    O2-    2 i 0.1382(4) 0.1463(4) 0.2190(5) 1.  0 d
  O6    O2-    2 i 0.3129(4) 0.3683(4) 0.3363(5) 1.  0 d
  O7    O2-    2 i 0.3811(4) 0.1625(4) 0.4062(5) 1.  0 d
  O8    O2-    2 i 0.6055(4) 0.1190(4) 0.3977(5) 1.  0 d
  O9    O2-    2 i 0.5751(4) 0.1773(4) 0.6770(5) 1.  0 d
  O10   O2-    2 i 0.6005(4) 0.3491(4) 0.5253(5) 1.  0 d
  O11   O2-    2 i 0.9042(4) 0.1468(4) 0.8976(5) 1.  2 d
  O12   O2-    2 i 0.4417(4) 0.4842(4) 0.7136(5) 1.  2 d
  O13   O2-    2 i 0.2127(5) 0.2725(4) 0.6698(6) 1.  2 d
  O14   O2-    2 i 0.9263(7) 0.3148(6) 0.3783(9) 1.  2 d
  O15   O2-    2 i 0.8761(5) 0.0602(5) 0.5070(6) 1.  2 d
  O16   O2-    2 i 0.6880(6) 0.4341(6) 0.9195(6) 1.  2 d
  O17   O2-    2 i 0.6613(6) 0.3112(5) 0.1599(8) 1.  2 d
  O18   O2-    2 i 0.0734(6) 0.3634(5) 0.8890(7) 1.  2 d
  O19   O2-    2 i 0.9047(6) 0.4791(7) 0.6674(8) 1.  2 d
  H1    H1+    2 i -1. -1. -1. 18.  0 dum
_refine_ls_R_factor_all            0.041
_cod_database_code 1008012