#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/71/1007192.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_1007192
_chemical_name_systematic
;
Dicalcium dilithium cyclo-hexaphosphate octahydrate
;
_chemical_formula_structural       'Ca2 Li2 (P6 O18) (H2 O)8'
_chemical_formula_sum            'Ca2 H16 Li2 O26 P6'
_[local]_cod_chemical_formula_sum_orig 'H16 Ca2 Li2 O26 P6'
_publ_section_title
;
Crystal chemistry of cyclo-hexaphosphates. X.Structure of dicalcium
dilithium cyclo-hexaphosphate octahydrate
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    46
_journal_year                      1990
_journal_page_first                968
_journal_page_last                 970
_cell_length_a                     7.767(2)
_cell_length_b                     10.144(3)
_cell_length_c                     7.225(2)
_cell_angle_alpha                  105.17(4)
_cell_angle_beta                   102.76(4)
_cell_angle_gamma                  84.95(4)
_cell_volume                       535.6
_cell_formula_units_Z              1
_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
  Ca2+   2.000
  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
  Ca1   Ca2+   2 i 0.19038(5) 0.24157(3) 0.82356(5) 1.  0 d
  Li1   Li1+   1 e 0.5 0.5 0. 1.  0 d
  Li2   Li1+   1 a 0. 0. 0. 1.  0 d
  P1    P5+    2 i 0.79668(6) 0.47973(4) 0.75598(7) 1.  0 d
  P2    P5+    2 i 0.53968(6) 0.27279(5) 0.59329(7) 1.  0 d
  P3    P5+    2 i 0.19655(6) 0.25937(4) 0.32919(7) 1.  0 d
  O1    O2-    2 i 0.7039(2) 0.5607(1) 0.9110(2) 1.  0 d
  O2    O2-    2 i 0.9500(2) 0.3905(2) 0.8071(2) 1.  0 d
  O3    O2-    2 i 0.6550(2) 0.3918(1) 0.5794(2) 1.  0 d
  O4    O2-    2 i 0.1489(2) 0.4205(1) 0.3593(2) 1.  0 d
  O5    O2-    2 i 0.4453(2) 0.3260(1) 0.7572(2) 1.  0 d
  O6    O2-    2 i 0.6468(2) 0.1434(1) 0.5855(2) 1.  0 d
  O7    O2-    2 i 0.4082(2) 0.2561(2) 0.3850(2) 1.  0 d
  O8    O2-    2 i 0.1456(2) 0.1883(1) 0.1183(2) 1.  0 d
  O9    O2-    2 i 0.1234(2) 0.2134(1) 0.4743(2) 1.  0 d
  O10   O2-    2 i 0.6183(2) -0.0415(2) 0.2172(2) 1.  2 d
  O11   O2-    2 i 0.0203(2) 0.9436(1) 0.2759(2) 1.  2 d
  O12   O2-    2 i 0.2784(3) 0.6130(2) 0.8194(3) 1.  2 d
  O13   O2-    2 i 0.2539(2) 0.8918(2) 0.9822(2) 1.  2 d
  H1    H1+    2 i 0.376(5) -0.006(4) 0.666(6) 1.  0 d
  H2    H1+    2 i 0.354(5) -0.007(4) 0.839(5) 1.  0 d
  H3    H1+    2 i 0.032(5) 0.027(4) 0.353(6) 1.  0 d
  H4    H1+    2 i 0.115(5) 0.909(4) 0.303(6) 1.  0 d
  H5    H1+    2 i 0.290(5) 0.596(4) 0.711(5) 1.  0 d
  H6    H1+    2 i 0.203(6) 0.578(5) 0.805(7) 1.  0 d
  H7    H1+    2 i 0.259(5) 0.807(4) 0.929(6) 1.  0 d
  H8    H1+    2 i 0.322(6) 0.914(4) 0.085(6) 1.  0 d
_refine_ls_R_factor_all            0.023
_cod_database_code 1007192