#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007062.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_1007062
_chemical_name_systematic          'Cerium cyclo-triphosphate trihydrate'
_chemical_formula_structural       'Ce P3 O9 (H2 O)3'
_chemical_formula_sum            'Ce H6 O12 P3'
_[local]_cod_chemical_formula_sum_orig 'H6 Ce O12 P3'
_publ_section_title
;
Structure cristalline du trimetaphosphate de cerium(III) trihydrate: Ce
P~3~ O~9~ (H~2~ O)~3~
;
loop_
_publ_author_name
  'Bagieu-Beucher, M'
  'Tordjman, I'
  'Durif, A'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    8
_journal_year                      1971
_journal_page_first                753
_journal_page_last                 760
_cell_length_a                     6.770(3)
_cell_length_b                     6.770(3)
_cell_length_c                     6.079(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       241.3
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -6'
_symmetry_Int_Tables_number        174
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'x,y,-z'
  '-y,x-y,-z'
  'y-x,-x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce3+   3.000
  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
  Ce1   Ce3+   1 d 0.3333 0.6667 0.5 1.  0 d
  P1    P5+    3 j 0.212(3) 0.266(3) 0. 1.  0 d
  O1    O2-    3 j 0.238(7) 0.046(5) 0. 1.  0 d
  O2    O2-    6 l 0.322(5) 0.403(4) 0.204(4) 1.  0 d
  O3    O2-    3 k 0.701(4) 0.630(5) 0.5 1.  2 d
  H1    H1+    3 k -1. -1. -1. 2.  0 dum
_refine_ls_R_factor_all            0.058
_cod_database_code 1007062