#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007025.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_1007025
_chemical_name_systematic
;
Zinc potassium hydrogenbis(phosphate) hydrate (2/1/1/2.5)
;
_chemical_formula_structural       'ZN2 K H (P O4)2 (H2 O)2.5'
_chemical_formula_sum              'H6 K O10.5 P2 Zn2'
_publ_section_title
;
Structure cristalline du monophosphate de zinc-potassium:  Zn~2~ K H (P
O~4~)~2~ (H~2~ O)~2.5~
;
loop_
_publ_author_name
  'Tordjman, I'
  'Durif, A'
  'Averbuch-Pouchot, M T'
  '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                1143
_journal_page_last                 1148
_cell_length_a                     9.109(2)
_cell_length_b                     13.543(2)
_cell_length_c                     8.814(2)
_cell_angle_alpha                  102.21(1)
_cell_angle_beta                   113.35(1)
_cell_angle_gamma                  95.92(1)
_cell_volume                       954.3
_cell_formula_units_Z              4
_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
  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
  Zn1   Zn2+   2 i 0.6079(2) 0.5427(1) 0.4134(2) 1.  0 d
  Zn2   Zn2+   2 i 0.7377(2) 0.7327(1) 0.9874(2) 1.  0 d
  Zn3   Zn2+   2 i 0.9664(2) 0.0346(1) 0.2608(2) 1.  0 d
  Zn4   Zn2+   2 i 0.8528(2) 0.3605(1) 0.0133(2) 1.  0 d
  K1    K1+    2 i 0.9546(4) 0.3369(2) 0.6463(4) 1.  0 d
  K2    K1+    2 i 0.6159(4) 0.8827(2) 0.6738(4) 1.  0 d
  P1    P5+    2 i 0.7866(3) 0.5303(2) 0.8146(3) 1.  0 d
  P2    P5+    2 i 0.7776(4) 0.8656(2) 0.3504(4) 1.  0 d
  P3    P5+    2 i 0.9474(3) 0.1416(2) 0.9771(3) 1.  0 d
  P4    P5+    2 i 0.6498(4) 0.3242(2) 0.2154(4) 1.  0 d
  O1    O2-    2 i 0.6353(8) 0.5361(5) 0.6585(9) 1.  0 d
  O2    O2-    2 i 0.7786(8) 0.4164(5) 0.8182(9) 1.  0 d
  O3    O2-    2 i 0.9414(8) 0.5668(6) 0.7922(9) 1.  0 d
  O4    O2-    2 i 0.7899(9) 0.5964(5) 0.9793(9) 1.  0 d
  O5    O2-    2 i 0.5897(10) 0.8477(7) 0.3031(12) 1.  1 d
  O6    O2-    2 i 0.8098(11) 0.7799(6) 0.2346(10) 1.  0 d
  O7    O2-    2 i 0.8200(9) 0.9720(6) 0.3272(10) 1.  0 d
  O8    O2-    2 i 0.8605(10) 0.8603(6) 0.5342(9) 1.  0 d
  O9    O2-    2 i 0.8679(9) 0.2265(5) 0.9042(9) 1.  0 d
  O10   O2-    2 i 0.8767(9) 0.1163(5) 0.1027(9) 1.  0 d
  O11   O2-    2 i 0.8994(9) 0.0468(5) 0.8260(9) 1.  0 d
  O12   O2-    2 i 0.1326(9) 0.1753(6) 0.077(1) 1.  0 d
  O13   O2-    2 i 0.4816(9) 0.2558(6) 0.1506(11) 1.  0 d
  O14   O2-    2 i 0.6869(10) 0.4102(6) 0.3706(11) 1.  0 d
  O15   O2-    2 i 0.7844(9) 0.2589(6) 0.2829(10) 1.  0 d
  O16   O2-    2 i 0.6676(10) 0.3605(7) 0.0698(10) 1.  0 d
  O17   O2-    2 i 0.5721(10) 0.5726(6) 0.1782(10) 1.  2 d
  O18   O2-    2 i 0.5105(10) 0.6799(6) 0.4713(10) 1.  0 d
  O19   O2-    2 i 0.1596(9) 0.3574(6) 0.4823(10) 1.  0 d
  O20   O2-    2 i 0.5581(12) 0.0304(8) 0.8957(14) 1.  0 d
  O21   O2-    2 i 0.7147(12) 0.1319(8) 0.5300(12) 1.  0 d
  H1    H1+    2 i -1. -1. -1. 12.  0 dum
_refine_ls_R_factor_all            0.06
_cod_database_code 1007025