#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008849.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_1008849
_chemical_name_systematic
;
Trilithium tripotassium cyclo-hexaphosphate hydrate
;
_chemical_formula_structural       'Li3 K3 (P6 O18) (H2 O)'
_chemical_formula_sum              'H2 K3 Li3 O19 P6'
_publ_section_title
;
On the existence of two new mixed-alkali cyclohexaphosphates Li3 Na3 P6
O18 (H2 O)12 and Li3 K3 P6 O18 (H2 O)
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 H'
loop_
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    574
_journal_year                      1989
_journal_page_first                225
_journal_page_last                 234
_cell_length_a                     15.047(8)
_cell_length_b                     15.047(8)
_cell_length_c                     12.779(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2505.7
_cell_formula_units_Z              6
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  K1+    1.000
  Li1+   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
  P1    P5+   18 f 0.86931(4) 0.49543(4) 0.30009(4) 1.  0 d
  P2    P5+   18 f 0.96814(4) 0.79710(4) 0.52879(5) 1.  0 d
  K1    K1+   18 f 0.96712(6) 0.77689(7) 0.24785(6) 1.  0 d
  Li1   Li1+  18 f 0.0148(3) 0.2749(3) 0.2561(4) 1.  0 d
  O1    O2-   18 f 0.1610(1) 0.0417(1) -0.0469(1) 1.  0 d
  O2    O2-   18 f 0.9693(1) 0.5453(1) 0.3475(2) 1.  0 d
  O3    O2-   18 f 0.3417(1) 0.4763(1) 0.5300(1) 1.  0 d
  O4    O2-   18 f 0.2373(1) 0.4988(1) 0.1241(2) 1.  0 d
  O5    O2-   18 f 0.2566(1) 0.4336(2) 0.3015(2) 1.  0 d
  O6    O2-   18 f 0.2591(1) -0.0159(1) 0.5355(2) 1.  0 d
  O7    O2-    6 c 0. 0. 0.2555(5) 1.  2 d
  H1    H1+    6 ? -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.038
_cod_database_code 1008849