#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000489.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_1000489
_chemical_name_systematic          'Hexalithium cyclo-hexaphosphate trihydrate'
_chemical_formula_structural       'Li6 (P6 O18) (H2 O)3'
_chemical_formula_sum              'H6 Li6 O21 P6'
_publ_section_title
;
X-ray powder structure determination of Li6 P6 O18 . 3(H2 O)
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m H'
loop_
_publ_author_name
  'Toumi, M'
  'Hlel, F'
  'Ben Chaabane, T'
  'Smiri, L'
  'Laligant, Y'
  'Emery, J'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    35
_journal_year                      1998
_journal_page_first                689
_journal_page_last                 697
_cell_length_a                     15.7442(2)
_cell_length_b                     15.7442(2)
_cell_length_c                     12.5486(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       2693.8
_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'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-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-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,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'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  O2-   -2.000
  Li1+   1.000
  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+   36 i 0.4784(1) 0.3322 0.0343(1) 1.  0 d
  O1    O2-   36 i 0.4567(2) 0.3599(2) 0.1427(3) 1.  0 d
  O2    O2-   36 i 0.7093(2) 0.5959(2) -0.0508(3) 1.  0 d
  O3    O2-   18 h 0.5734(2) 0.4266(2) -0.0165(4) 1.  0 d
  O4    O2-   18 h 0.2595(2) 0.7405(2) 0.9387(3) 1.  0 d
  O5    O2-   18 h 0.2341(2) 0.7659(2) 0.6905(4) 1.  2 d
  Li1   Li1+  18 g 0.3080(9) 0. 0.5 1.  0 d
  Li2   Li1+  18 h 0.1899(5) 0.8101(5) 0.5826(11) 1.  0 d
  H1    H1+   36 i 0.17 0.72 0.74 1.  0 d
_refine_ls_R_factor_all            0.09
_cod_database_code 1000489