#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/86/1008663.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_1008663
_chemical_name_systematic
;
Lithium cyclo-hexaphosphate hydrate (6/1/8.2)
;
_chemical_formula_structural       'Li6 (P6 O18) (H2 O)8.24'
_chemical_formula_sum              'H16.48 Li6 O26.24 P6'
_publ_section_title
;
Synthesis and crystal structure of the lithium cyclohexaphosphate
hydrate Li~6~P~6~O~18~ . 9H~2~O
;
loop_
_publ_author_name
  'Rzaigui, M'
  'Bagieu, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    108
_journal_year                      1994
_journal_page_first                11
_journal_page_last                 17
_cell_length_a                     15.429(8)
_cell_length_b                     11.794(5)
_cell_length_c                     14.369(9)
_cell_angle_alpha                  90
_cell_angle_beta                   115.95(5)
_cell_angle_gamma                  90
_cell_volume                       2351.1
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+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+    8 f 0.09453(7) 0.20127(9) 0.58642(8) 1.  0 d
  P2    P5+    8 f 0.11657(7) -0.21049(9) 0.48456(8) 1.  0 d
  P3    P5+    8 f 0.20707(7) 0.00746(9) 0.57128(9) 1.  0 d
  O1    O2-    8 f 0.1428(2) 0.2719(3) 0.5377(3) 1.  0 d
  O2    O2-    8 f 0.1069(2) 0.2293(3) 0.6917(2) 1.  0 d
  O3    O2-    8 f 0.0169(2) 0.1977(3) -0.0087(2) 1.  0 d
  O4    O2-    8 f 0.1229(2) 0.0721(3) 0.5846(3) 1.  0 d
  O5    O2-    8 f 0.0987(2) -0.2604(3) 0.3827(2) 1.  0 d
  O6    O2-    8 f 0.1845(2) -0.2683(3) 0.5800(2) 1.  0 d
  O7    O2-    8 f 0.1477(2) -0.0822(3) 0.4836(2) 1.  0 d
  O8    O2-    8 f 0.2546(2) 0.0853(3) 0.5270(3) 1.  0 d
  O9    O2-    8 f 0.2329(3) 0.4467(3) 0.8312(3) 1.  0 d
  O10   O2-    8 f 0.1552(3) 0.4828(3) 0.1305(3) 1.  2 d
  O11   O2-    8 f 0.4636(3) -0.0033(4) 0.6031(3) 1.  2 d
  O12   O2-    4 e 0. 0.9642(5) 0.25 1.  2 d
  O13   O2-    4 e 0. 0.1513(9) 0.25 0.692(14)  2 d
  O14   O2-    8 f 0.9198(8) 0.214(2) 0.239(1) 0.61(1)  2 d
  O15   O2-    8 f 0.147(1) 0.184(2) 0.301(2) 0.28(1)  2 d
  O16   O2-    4 e 0. 0.339(3) 0.25 0.244(14)  2 d
  O17   O2-    8 f 0.044(1) 0.042(1) 0.256(1) 0.261(9)  2 d
  Li1   Li1+   8 f 0.6912(5) 0.2114(7) 0.3238(5) 1.  0 d
  Li2   Li1+   8 f 0.1433(6) 0.4296(7) 0.5111(6) 1.  0 d
  Li3   Li1+   4 e 0. 0.806(1) 0.25 1.  0 d
  Li4   Li1+   4 d 0.25 0.25 0.5 1.  0 d
  H1    H1+    8 f 0.316(4) 0.986(7) 0.313(5) 1.  0 d
  H2    H1+    8 f 0.832(5) 0.416(7) 0.382(5) 1.  0 d
  H3    H1+    8 f 0.021(5) 0.488(7) 0.128(5) 1.  0 d
  H4    H1+    8 f 0.059(5) 0.512(8) 0.462(6) 1.  0 d
  H5    H1+    8 f -1. -1. -1. 4.24  0 dum
_refine_ls_R_factor_all            0.049
_cod_database_code 1008663
_journal_paper_doi 10.1006/jssc.1994.1002