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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1007004.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_1007004
_chemical_name_systematic          'CADMIUM CYCLO-TRIPHOSPHATE 14-HYDRATE'
_chemical_formula_structural       'CD3 (P3 O9)2 (H2 O)14'
_chemical_formula_sum              'H28 Cd3 O32 P6'
_publ_section_title
;
Etude a basse temperature du trimetaphosphate de cadmium tetradeca-
hydrate Cd~3~ (P~3~ O~9~)~2~ (H~2~ O)~14~
;
loop_
_publ_author_name
  'Averbuch-Pouchot, M T'
  'Durif, A'
  'Guitel, J C'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    32
_journal_year                      1976
_journal_page_first                1533
_journal_page_last                 1535
_cell_length_a                     12.197(2)
_cell_length_b                     12.197(2)
_cell_length_c                     5.470(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       704.7
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -3'
_symmetry_Int_Tables_number        147
_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'
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+   3 e 0.5 0.5 0. 1.  0 d
  P1    P5+    6 g 0.54076(6) 0.35413(6) 0.48836(15) 1.  0 d
  O1    O2-    6 g 0.5405(2) 0.2251(2) 0.5383(5) 1.  2 d
  O2    O2-    6 g 0.6469(2) 0.1596(2) 0.2180(5) 1.  2 d
  O3    O2-    6 g 0.0896(2) 0.4601(2) 0.3326(5) 1.  0 d
  O4    O2-    6 g 0.8985(2) 0.2803(2) -0.0072(5) 1.  2 d
  O5    O2-    6 g 0.2445(3) 0.0386(3) 0.5309(8) 1.  2 d
  H1    H1+    6 g -1. -1. -1. 4.666  0 dum
  O6    O2-    6 g -1. -1. -1. 0.333  2 dum
_refine_ls_R_factor_all            0.039