#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007227.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_1007227
_chemical_name_systematic
;
Dicopper dicaesium cyclo-hexaphosphate octahydrate
;
_chemical_formula_structural       'Cu2 Cs2 (P6 O18) (H2 O)8'
_chemical_formula_sum              'H16 Cs2 Cu2 O26 P6'
_publ_section_title
;
Structure cristalline d'un nouveau type de cyclohexaphosphate, Cu2 Cs2
P6 O18 .8(H2O)
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M - T'
  'Durif, A'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Ser. II (1994-)
;
_journal_coden_ASTM                CMCAEK
_journal_volume                    318
_journal_year                      1994
_journal_page_first                335
_journal_page_last                 340
_cell_length_a                     9.832(3)
_cell_length_b                     8.651(3)
_cell_length_c                     7.615(3)
_cell_angle_alpha                  105.99(5)
_cell_angle_beta                   91.34(5)
_cell_angle_gamma                  102.26(5)
_cell_volume                       606.1
_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
  Cs1+   1.000
  Cu2+   2.000
  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
  Cs1   Cs1+   2 i 0.32348(2) 0.41590(3) 0.71686(3) 1.  0 d
  Cu1   Cu2+   1 f 0.5 0. 0.5 1.  0 d
  Cu2   Cu2+   1 c 0. 0.5 0. 1.  0 d
  P1    P5+    2 i 0.24040(7) 0.34842(8) 0.19282(9) 1.  0 d
  P2    P5+    2 i 0.78227(7) 0.99901(9) -0.0060(1) 1.  0 d
  P3    P5+    2 i 0.94706(7) 0.27177(8) 0.27614(9) 1.  0 d
  O1    O2-    2 i 0.2239(2) 0.4868(3) 0.1203(3) 1.  0 d
  O2    O2-    2 i 0.3700(2) 0.3621(3) 0.3059(3) 1.  0 d
  O3    O2-    2 i 0.2145(2) 0.1882(3) 0.0174(3) 1.  0 d
  O4    O2-    2 i 0.1131(2) 0.3052(3) 0.3143(3) 1.  0 d
  O5    O2-    2 i 0.1802(3) -0.0308(3) 0.1829(3) 1.  0 d
  O6    O2-    2 i 0.3481(2) -0.0395(4) -0.0661(4) 1.  0 d
  O7    O2-    2 i 0.0882(2) -0.0857(3) 0.8528(3) 1.  0 d
  O8    O2-    2 i 0.1156(2) 0.7219(3) 0.5479(3) 1.  0 d
  O9    O2-    2 i 0.9090(2) 0.3786(3) 0.1667(3) 1.  0 d
  O10   O2-    2 i 0.4685(2) 0.8384(3) 0.6408(3) 1.  2 d
  O11   O2-    2 i 0.7000(2) -0.0031(3) 0.4932(3) 1.  2 d
  O12   O2-    2 i 0.9949(2) 0.3008(3) 0.7948(3) 1.  2 d
  O13   O2-    2 i 0.5514(3) 0.2249(4) 0.8036(5) 1.  2 d
  H1    H1+    2 i 0.496(7) 0.232(8) 0.362(9) 1.  0 d
  H2    H1+    2 i 0.570(7) 0.133(8) 0.26(1) 1.  0 d
  H3    H1+    2 i 0.742(7) -0.005(8) 0.58(1) 1.  0 d
  H4    H1+    2 i 0.746(8) 0.095(9) 0.49(1) 1.  0 d
  H5    H1+    2 i 0.964(7) 0.296(6) 0.69(1) 1.  0 d
  H6    H1+    2 i 0.949(8) 0.206(9) 0.79(1) 1.  0 d
  H7    H1+    2 i 0.370(8) 0.705(9) 0.19(1) 1.  0 d
  H8    H1+    2 i 0.549(8) 0.197(9) 0.90(1) 1.  0 d
_refine_ls_R_factor_all            0.029