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#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/1/1007186.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_1007186
_chemical_name_systematic          'Caesium cyclo-hexaphosphate hexahydrate'
_chemical_formula_structural       'Cs6 (P6 O18) (H2 O)6'
_chemical_formula_sum              'H12 Cs6 O24 P6'
_publ_section_title
;
Structure cristalline du cyclohexaphosphate de cesium hexahydrate:
Cs~6~ P~6~ O~18~ (H~2~ O)~6~ et donnees cristallographiques sur Rb~6~
P~6~ O~18~ (H~2~ O)~6~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_coden_ASTM                CHDCAQ
_journal_volume                    308
_journal_year                      1989
_journal_page_first                1699
_journal_page_last                 1702
_cell_length_a                     9.904(5)
_cell_length_b                     9.898(5)
_cell_length_c                     9.013(5)
_cell_angle_alpha                  111.53(5)
_cell_angle_beta                   106.53(5)
_cell_angle_gamma                  60.08(5)
_cell_volume                       706.7
_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
  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 0.44284(4) 0.28513(4) 0.86081(4) 1.  0 d
  Cs2   Cs1+   2 i 0.19504(4) 0.51639(4) 0.25293(4) 1.  0 d
  Cs3   Cs1+   2 i 0.16439(4) 0.02524(4) 0.41299(4) 1.  0 d
  P1    P5+    2 i 0.7278(1) 0.2464(1) 0.2471(1) 1.  0 d
  P2    P5+    2 i 0.8074(1) 0.9008(1) 0.0839(1) 1.  0 d
  P3    P5+    2 i 0.8978(1) 0.2646(1) 0.0440(1) 1.  0 d
  O1    O2-    2 i 0.7013(3) 0.0953(3) 0.1221(4) 1.  0 d
  O2    O2-    2 i 0.8805(3) 0.2278(3) 0.1958(3) 1.  0 d
  O3    O2-    2 i 0.5856(4) 0.3943(4) 0.2137(4) 1.  0 d
  O4    O2-    2 i 0.7743(4) 0.2302(4) 0.4140(4) 1.  0 d
  O5    O2-    2 i 0.9313(3) 0.8827(3) -0.0145(4) 1.  0 d
  O6    O2-    2 i 0.8913(5) 0.8517(4) 0.2333(4) 1.  0 d
  O7    O2-    2 i 0.2960(4) 0.1713(4) 0.0278(5) 1.  0 d
  O8    O2-    2 i 0.2212(4) 0.7533(4) 0.0937(4) 1.  0 d
  O9    O2-    2 i 0.9097(4) 0.4213(3) 0.1037(4) 1.  0 d
  O10   O2-    2 i 0.4177(6) 0.0814(5) 0.3171(6) 1.  2 d
  O11   O2-    2 i 0.5007(4) 0.3281(4) 0.5382(5) 1.  2 d
  O12   O2-    2 i 0.885(1) 0.598(1) 0.419(1) 1.  2 d
  H1    H1+    2 i 0.573(8) 0.861(8) 0.627(9) 1.  0 d
  H2    H1+    2 i 0.38(1) 0.11(1) 0.23(1) 1.  0 d
  H3    H1+    2 i 0.427(8) 0.691(8) 0.519(9) 1.  0 d
  H4    H1+    2 i 0.54(1) 0.71(1) 0.49(1) 1.  0 d
  H5    H1+    2 i 0.110(9) 0.35(1) 0.64(1) 1.  0 d
  H6    H1+    2 i 0.797(7) 0.608(8) 0.413(8) 1.  0 d
_refine_ls_R_factor_all            0.032