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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007174.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_1007174
_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                     7.928(5)
_cell_length_b                     7.928(5)
_cell_length_c                     21.66(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1361.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 41'
_symmetry_Int_Tables_number        76
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,1/2+z'
  '-y,x,1/4+z'
  'y,-x,3/4+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  P5+    5.000
  Na1+   1.000
  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+    4 a 0.3486(2) 0.1546(2) 0.57318(9) 1.  0 d
  K2    K1+    4 a -0.0160(3) 0.3723(2) 0.13493(9) 1.  0 d
  P1    P5+    4 a 0.0719(2) 0.0876(2) 0. 1.  0 d
  P2    P5+    4 a 0.1442(2) 0.2756(2) 0.70911(9) 1.  0 d
  P3    P5+    4 a 0.7831(2) 0.4939(2) 0.99844(9) 1.  0 d
  P4    P5+    4 a 0.1303(2) 0.4334(2) 0.95992(9) 1.  0 d
  Na1   Na1+   4 a 0.7945(4) 0.0664(4) 0.6439(2) 1.  0 d
  Na2   Na1+   4 a 0.4330(4) 0.2900(4) 0.0656(1) 1.  0 d
  O1    O2-    4 a 0.1507(6) 0.1305(7) 0.0603(2) 1.  0 d
  O2    O2-    4 a 0.0748(7) 0.1137(7) 0.2192(3) 1.  0 d
  O3    O2-    4 a 0.1053(7) 0.1297(6) 0.7600(3) 1.  0 d
  O4    O2-    4 a 0.7644(8) 0.0654(7) 0.8987(3) 1.  0 d
  O5    O2-    4 a 0.5609(7) 0.1062(7) 0.9904(3) 1.  0 d
  O6    O2-    4 a 0.7456(7) 0.3449(6) 0.9487(2) 1.  0 d
  O7    O2-    4 a 0.6570(7) 0.2455(7) 0.7165(3) 1.  0 d
  O8    O2-    4 a 0.4562(7) 0.3004(7) 0.8082(2) 1.  0 d
  O9    O2-    4 a 0.0154(6) 0.5300(6) 0.5098(2) 1.  0 d
  O10   O2-    4 a 0.7062(6) 0.5324(7) 0.4910(3) 1.  0 d
  O11   O2-    4 a 0.4867(7) 0.0915(7) 0.1496(2) 1.  0 d
  O12   O2-    4 a 0.7681(7) 0.1107(7) 0.1992(2) 1.  0 d
  O13   O2-    4 a 0.6826(8) 0.2330(8) 0.5605(3) 1.  2 d
  O14   O2-    4 a 0.3185(8) 0.4531(8) 0.1505(3) 1.  2 d
_refine_ls_R_factor_all            0.036
_cod_database_code 1007174
_journal_paper_doi 10.1016/0022-4596(85)90275-0