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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/70/1007031.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_1007031
loop_
_publ_author_name
'Bagieu-Beucher, M'
'Guitel, J C'
'Tordjman, I'
'Durif, A'
_publ_section_title
;
Affinement de la structure cristalline du polyphosphate de cadmium. Cd
(P O~3~)~2~
;
_journal_coden_ASTM              BUFCAE
_journal_name_full
;
Bulletin de la Societe Francaise de Mineralogie et de Cristallographie
(72,1949-100,1977)
;
_journal_page_first              481
_journal_page_last               484
_journal_volume                  97
_journal_year                    1974
_chemical_formula_structural     'Cd (P O3)2'
_chemical_formula_sum            'Cd O6 P2'
_chemical_name_systematic        'Cadmium catena-phosphate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.607(4)
_cell_length_b                   13.70(1)
_cell_length_c                   7.037(3)
_cell_volume                     926.2
_refine_ls_R_factor_all          0.035
_cod_database_code               1007031
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+z
1/2+x,y,1/2-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
Cd1 Cd2+ 8 c -0.00814(2) 0.20572(1) 0.05347(2) 1. 0 d
P1 P5+ 8 c 0.21043(6) 0.39362(4) 0.18484(8) 1. 0 d
P2 P5+ 8 c 0.30213(6) 0.40348(4) 0.58120(8) 1. 0 d
O1 O2- 8 c 0.2962(2) 0.3719(1) 0.0147(2) 1. 0 d
O2 O2- 8 c 0.1003(2) 0.3221(1) 0.2439(2) 1. 0 d
O3 O2- 8 c 0.4033(2) 0.3246(1) 0.6382(2) 1. 0 d
O4 O2- 8 c 0.1532(2) 0.3670(1) 0.6351(2) 1. 0 d
O5 O2- 8 c 0.3158(2) 0.4128(1) 0.3559(2) 1. 0 d
O6 O2- 8 c 0.1332(2) 0.4963(1) 0.1557(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000