#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007172.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_1007172
_chemical_name_systematic
;
Tetrapotassium cyclo-tetraphosphate dihydrate
;
_chemical_formula_structural       'K4 P4 O12 (H2 O)2'
_chemical_formula_sum              'H4 K4 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                     8.165(4)
_cell_length_b                     8.228(4)
_cell_length_c                     11.154(6)
_cell_angle_alpha                  97.37(3)
_cell_angle_beta                   95.43(3)
_cell_angle_gamma                  88.84(4)
_cell_volume                       739.8
_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
  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 0.24600(7) 0.70492(7) 0.05166(5) 1.  0 d
  K2    K1+    2 i 0.71314(7) 0.88032(7) 0.07416(5) 1.  0 d
  K3    K1+    2 i 0.60796(8) 0.70057(7) 0.42953(5) 1.  0 d
  K4    K1+    2 i 0.82115(8) 0.22230(8) 0.45222(5) 1.  0 d
  P1    P5+    2 i 0.37233(8) -0.00357(7) 0.29608(5) 1.  0 d
  P2    P5+    2 i 0.05761(7) 0.13909(8) 0.19794(6) 1.  0 d
  P3    P5+    2 i 0.21499(8) 0.45424(7) 0.28555(5) 1.  0 d
  P4    P5+    2 i 0.51787(7) 0.28620(7) 0.21755(5) 1.  0 d
  O1    O2-    2 i 0.2258(2) 0.0314(2) 0.1940(2) 1.  0 d
  O2    O2-    2 i 0.3109(2) -0.0165(2) 0.4146(2) 1.  0 d
  O3    O2-    2 i 0.4725(2) 0.8629(2) 0.2371(2) 1.  0 d
  O4    O2-    2 i 0.9316(2) 0.0510(2) 0.2515(2) 1.  0 d
  O5    O2-    2 i 0.0225(2) 0.1897(2) 0.0759(2) 1.  0 d
  O6    O2-    2 i 0.1137(2) 0.2923(2) 0.2986(1) 1.  0 d
  O7    O2-    2 i 0.2966(2) 0.5115(2) 0.4074(2) 1.  0 d
  O8    O2-    2 i 0.1073(2) 0.5695(2) 0.2214(2) 1.  0 d
  O9    O2-    2 i 0.6440(2) 0.4007(2) 0.2832(2) 1.  0 d
  O10   O2-    2 i 0.5485(2) 0.1907(2) 0.1000(2) 1.  0 d
  O11   O2-    2 i 0.4735(2) 0.1680(2) 0.3143(1) 1.  0 d
  O12   O2-    2 i 0.3470(2) 0.3839(2) 0.1929(1) 1.  0 d
  O13   O2-    2 i 0.7846(3) 0.5651(3) 0.1158(2) 1.  0 d
  O14   O2-    2 i 0.9181(3) 0.7819(3) 0.3737(2) 1.  0 d
  H1    H1+    2 i 0.726(5) 0.528(5) 0.167(3) 1.  0 d
  H2    H1+    2 i 0.888(5) 0.555(4) 0.134(3) 1.  0 d
  H3    H1+    2 i 0.941(4) 0.887(4) 0.350(3) 1.  0 d
  H4    H1+    2 i 0.969(5) 0.695(5) 0.330(4) 1.  0 d
_refine_ls_R_factor_all            0.021
_cod_database_code 1007172