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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008848.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_1008848
_chemical_name_systematic
;
Trilithium trisodium cyclo-hexaphosphate dodecahydrate
;
_chemical_formula_structural       'Li3 Na3 (P6 O18) (H2 O)12'
_chemical_formula_sum              'H24 Li3 Na3 O30 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           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 c 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                     10.474(8)
_cell_length_b                     10.474(8)
_cell_length_c                     41.67999(5000)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       3959.9
_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,1/2+z'
  'x,x-y,1/2+z'
  'y-x,y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,1/2-z'
  '-x,y-x,1/2-z'
  'x-y,-y,1/2-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,1/6+z'
  '2/3-y,1/3-x,5/6+z'
  '1/3+x,2/3+x-y,1/6+z'
  '2/3+x,1/3+x-y,5/6+z'
  '1/3-x+y,2/3+y,1/6+z'
  '2/3-x+y,1/3+y,5/6+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,1/6-z'
  '2/3+y,1/3+x,5/6-z'
  '1/3-x,2/3-x+y,1/6-z'
  '2/3-x,1/3-x+y,5/6-z'
  '1/3+x-y,2/3-y,1/6-z'
  '2/3+x-y,1/3-y,5/6-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Li1+   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
  Na1   Na1+  12 c 0. 0. 0.13218(3) 1.  0 d
  Na2   Na1+   6 a 0. 0. 0.25 1.  0 d
  Li1   Li1+  18 e 0.4979(5) 0. 0.25 1.  0 d
  P1    P5+   36 f 0.81310(4) 0.10869(4) 0.48666(1) 1.  0 d
  O1    O2-   36 f 0.5640(1) 0.6287(1) 0.21224(3) 1.  0 d
  O2    O2-   36 f 0.4517(1) 0.1291(1) 0.34690(3) 1.  0 d
  O3    O2-   36 f 0.1330(2) 0.2177(2) 0.16463(3) 1.  0 d
  O4    O2-   36 f 0.3635(1) 0.8589(2) 0.07523(3) 1.  2 d
  O5    O2-   36 f 0.5624(2) 0.1212(2) 0.04933(2) 1.  2 d
  H1    H1+   36 f 0.218(3) 0.736(3) 0.2420(7) 1.  0 d
  H2    H1+   36 f 0.521(3) 0.585(3) 0.0673(6) 1.  0 d
  H3    H1+   36 f 0.799(3) 0.278(3) 0.1320(6) 1.  0 d
  H4    H1+   36 f 0.193(3) 0.958(3) 0.2892(7) 1.  0 d
_refine_ls_R_factor_all            0.02
_cod_database_code 1008848