#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/80/1008027.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_1008027
_chemical_name_systematic
;
Nickel tetrapotassium cyclo-triphosphate heptahydrate
;
_chemical_formula_structural       'Ni K4 (P3 O9)2 (H2 O)7'
_chemical_formula_sum              'H14 K4 Ni O25 P6'
_publ_section_title
;
Structure cristalline du trimetaphosphate mixte de nickelpotassium
heptahydrate,  Ni K~4~ (P~3~ O~9~)~2~ (H~2~ O)~7~, et donnees
cristallographiques de Co K~4~ (P~3~ O~9~)~2~ (H~2~ O)~7~
;
loop_
_publ_author_name
  'Seethanen, D'
  'Tordjman, I'
  '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                2387
_journal_page_last                 2390
_cell_length_a                     23.03(1)
_cell_length_b                     11.882(4)
_cell_length_c                     8.732(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2389.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'F m 2 m'
_symmetry_Int_Tables_number        42
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,-z'
  '-x,y,z'
  'x,y,-z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  '-x,1/2+y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2-x,1/2+y,z'
  'x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ni2+   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
  Ni1   Ni2+   4 a 0. 0. 0. 1.  0 d
  K1    K1+    8 b 0.25 0.02904(23) 0.25 1.  0 d
  K2    K1+    8 c 0.11389(10) 0.60717(23) 0. 1.  0 d
  P1    P5+    8 c 0.23557(9) 0.27202(25) 0. 1.  0 d
  P2    P5+   16 e 0.13047(7) 0.3216(2) 0.16856(19) 1.  0 d
  O1    O2-   16 e 0.19093(18) 0.25618(40) 0.14304(48) 1.  0 d
  O2    O2-    8 c 0.10178(29) 0.31841(70) 0. 1.  0 d
  O3    O2-    8 c 0.27303(29) 0.17091(61) 0. 1.  0 d
  O4    O2-    8 c 0.25828(34) 0.38806(67) 0. 1.  0 d
  O5    O2-   16 e 0.09275(18) 0.25072(41) 0.26792(61) 1.  0 d
  O6    O2-   16 e 0.13988(19) 0.44089(39) 0.21560(59) 1.  0 d
  O7    O2-    8 c 0.09038(28) 0.00527(68) 0. 1.  0 d
  O8    O2-    8 d 0. 0.12086(73) 0.16853(102) 1.  0 d
  O9    O2-    8 d 0. -0.11614(78) 0.16937(123) 1.  0 d
  O10   O2-    4 a 0. 0.51858(117) 0. 1.  0 d
  H1    H1+   16 e -1. -1. -1. 3.5  0 dum
_refine_ls_R_factor_all            0.043
_cod_database_code 1008027
_journal_paper_doi 10.1107/S0567740878008298