#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007173.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_1007173
_chemical_name_systematic
;
Disodium dipotassium cyclo-tetraphosphate dihydrate
;
_chemical_formula_structural       'Na2 K2 P4 O12 (H2 O)2'
_chemical_formula_sum              'H4 K2 Na2 O14 P4'
_publ_section_title
;
Contribution to the crystal chemistry of tetrametaphosphates (I).
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    58
_journal_year                      1985
_journal_page_first                119
_journal_page_last                 132
_cell_length_a                     11.341(17)
_cell_length_b                     7.907(12)
_cell_length_c                     7.918(14)
_cell_angle_alpha                  89.94(9)
_cell_angle_beta                   106.95(8)
_cell_angle_gamma                  95.61(7)
_cell_volume                       675.7
_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
  K1+    1.000
  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
  K1    K1+    2 i 0.43767(5) 0.22608(8) 0.64107(8) 1.  0 d
  K2    K1+    2 i 0.06139(5) 0.34210(8) 0.76355(8) 1.  0 d
  Na1   Na1+   2 i 0.42060(9) 0.6667(1) 0.8525(1) 1.  0 d
  Na2   Na1+   2 i 0.07762(9) 0.1235(1) 0.2097(1) 1.  0 d
  P1    P5+    2 i 0.29076(5) 0.44672(8) 0.15962(8) 1.  0 d
  P2    P5+    2 i 0.21053(5) 0.78151(8) 0.06786(8) 1.  0 d
  P3    P5+    2 i 0.28748(5) 0.85313(8) 0.44719(8) 1.  0 d
  P4    P5+    2 i 0.20919(5) 0.49185(8) 0.47291(8) 1.  0 d
  O1    O2-    2 i 0.1982(1) 0.5770(2) 0.0796(2) 1.  0 d
  O2    O2-    2 i 0.3107(1) 0.8323(2) 0.2554(2) 1.  0 d
  O3    O2-    2 i 0.1885(1) 0.6911(2) 0.4431(2) 1.  0 d
  O4    O2-    2 i 0.3103(1) 0.4668(2) 0.3690(2) 1.  0 d
  O5    O2-    2 i 0.2290(2) 0.2754(2) 0.0927(2) 1.  0 d
  O6    O2-    2 i 0.4110(1) 0.5071(2) 0.1310(2) 1.  0 d
  O7    O2-    2 i 0.0905(1) 0.8459(2) 0.0575(1) 1.  0 d
  O8    O2-    2 i 0.2727(2) 0.8238(2) 0.9305(2) 1.  0 d
  O9    O2-    2 i 0.4075(2) 0.8348(2) 0.5797(2) 1.  0 d
  O10   O2-    2 i 0.2240(2) 0.0078(2) 0.4494(2) 1.  0 d
  O11   O2-    2 i 0.2719(2) 0.4642(2) 0.6608(2) 1.  0 d
  O12   O2-    2 i 0.0889(2) 0.3951(2) 0.3824(2) 1.  0 d
  O13   O2-    2 i 0.4123(2) 0.1433(2) 0.9646(3) 1.  0 d
  O14   O2-    2 i 0.0907(2) 0.0121(3) 0.6962(3) 1.  0 d
  H1    H1+    2 i 0.350(3) 0.175(4) 0.001(5) 1.  0 d
  H2    H1+    2 i 0.404(3) 0.049(5) -0.014(5) 1.  0 d
  H3    H1+    2 i 0.116(3) 0.017(4) 0.610(5) 1.  0 d
  H4    H1+    2 i 0.149(3) 0.966(4) 0.770(4) 1.  0 d
_refine_ls_R_factor_all            0.022
_cod_database_code 1007173