#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008851.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_1008851
_chemical_name_systematic
;
Tricadmium cyclo-hexaphosphate(V) hexahydrate
;
_chemical_formula_structural       'Cd3 (P6 O18) (H2 O)6'
_chemical_formula_sum              'H12 Cd3 O24 P6'
_publ_section_title
;
Crystal structure of cadmium cyclohexaphosphate hexahydrate: Cd3 P6 O18
(H2 O)6
;
_publ_author_name                  'Averbuch-Pouchot, M T'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_coden_ASTM                ZAACAB
_journal_volume                    570
_journal_year                      1989
_journal_page_first                138
_journal_page_last                 144
_cell_length_a                     15.056(10)
_cell_length_b                     15.056(10)
_cell_length_c                     16.07999(1000)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       3156.7
_cell_formula_units_Z              6
_exptl_crystal_density_meas        2.9
_symmetry_space_group_name_H-M     'R -3 H'
_symmetry_Int_Tables_number        148
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-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-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'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   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
  Cd1   Cd2+  18 f 0.73551(1) 0.05701(1) 0.39701(1) 1.  0 d
  P1    P5+   18 f 0.28109(4) 0.82636(4) 0.43464(4) 1.  0 d
  P2    P5+   18 f 0.12214(4) 0.61456(4) 0.39813(4) 1.  0 d
  O1    O2-   18 f 0.5198(1) 0.0849(1) 0.1839(1) 1.  0 d
  O2    O2-   18 f 0.2428(1) 0.2857(1) 0.2874(1) 1.  0 d
  O3    O2-   18 f 0.7658(1) 0.1870(1) 0.9813(1) 1.  0 d
  O4    O2-   18 f 0.7044(1) 0.0870(1) 0.1177(1) 1.  0 d
  O5    O2-   18 f 0.4959(1) 0.7745(1) 0.3842(1) 1.  0 d
  O6    O2-   18 f 0.7239(1) 0.5041(1) 0.1187(1) 1.  0 d
  O7    O2-   18 f 0.5224(2) 0.6647(2) 0.1695(1) 1.  2 d
  O8    O2-   18 f 0.8714(2) 0.3558(2) 0.3601(2) 1.  2 d
  H1    H1+   18 f -0.020(4) 0.204 0.462 1.  0 d
  H2    H1+   18 f 0.521(4) 0.706(4) 0.183(3) 1.  0 d
  H3    H1+   18 f 0.869(3) 0.543(3) 0.270(3) 1.  0 d
  H4    H1+   18 f 0.488(4) 0.185(4) 0.348(4) 1.  0 d
_refine_ls_R_factor_all            0.013