#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Tordjman, I'
'Durif, A'
_publ_section_title
;
Structure cristalline du trimetaphosphate de cerium(III) trihydrate: Ce
P₃ O₉ (H₂ O)₃
;
_journal_coden_ASTM              RVCMA8
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              753
_journal_page_last               760
_journal_volume                  8
_journal_year                    1971
_chemical_formula_structural     'Ce P3 O9 (H2 O)3'
_chemical_formula_sum            'Ce H6 O12 P3'
_chemical_name_systematic        'Cerium cyclo-triphosphate trihydrate'
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      174
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   6.770(3)
_cell_length_b                   6.770(3)
_cell_length_c                   6.079(3)
_cell_volume                     241.3
_refine_ls_R_factor_all          0.058
_cod_original_formula_sum        'H6 Ce O12 P3'
_cod_database_code               1007062
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ce3+ 3.000
P5+ 5.000
O2- -2.000
H1+ 1.000
