#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007018.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_1007018
_chemical_name_systematic
;
Tetrapotassium zinc bis(cyclo-triphosphate) tetrahydrate
;
_chemical_formula_structural       'K4 ZN (P3 O9)2 (H2 O)4'
_chemical_formula_sum              'H8 K4 O22 P6 Zn'
_publ_section_title
;
Structure cristalline du trimetaphosphate mixte de zinc-potassium
tetrahydrate:  K~4~ Zn (P~3~ O~9~)~2~ (H~2~ O)~3~
;
loop_
_publ_author_name
  'Seethanen, D'
  'Durif, A'
  'Averbuch-Pouchot, M T'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    34
_journal_year                      1978
_journal_page_first                14
_journal_page_last                 17
_cell_length_a                     12.444(4)
_cell_length_b                     10.978(2)
_cell_length_c                     9.624(3)
_cell_angle_alpha                  90
_cell_angle_beta                   124.41(2)
_cell_angle_gamma                  90
_cell_volume                       1084.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+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 d 0. 0.5 0.5 1.  0 d
  K1    K1+    4 i 0.17476(12) 0. 0.44082(20) 1.  0 d
  K2    K1+    4 g 0. 0.22364(14) 0. 1.  0 d
  P1    P5+    4 i 0.25694(9) 0. 0.09819(10) 1.  0 d
  P2    P5+    8 j 0.34891(6) 0.36524(6) 0.21371(7) 1.  0 d
  O1    O2-    4 i 0.15297(36) 0. 0.12169(48) 1.  0 d
  O2    O2-    4 i 0.39431(28) 0. 0.24586(31) 1.  0 d
  O3    O2-    8 j 0.47712(23) 0.32147(23) 0.26227(30) 1.  0 d
  O4    O2-    8 j 0.27418(24) 0.29506(23) 0.26052(30) 1.  0 d
  O5    O2-    8 j 0.24469(22) 0.11214(17) -0.01576(22) 1.  0 d
  O6    O2-    4 i 0.36668(40) 0.5 0.28719(34) 1.  0 d
  O7    O2-    8 j 0.11654(19) 0.36432(17) 0.49168(23) 1.  2 d
  H1    H1+    8 j -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.042
_cod_database_code 1007018