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#$Date: 2015-01-27 20:58:39 +0100 (Tue 27 de Jan de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008009.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_1008009
loop_
_publ_author_name
'Averbuch-Pouchot, M T'
'Tordjman, I'
'Guitel, J C'
_publ_section_title
;
Structures cristallines des polyphosphates de cadmium-lithium et de
mercure-lithium Cd Li₂ (P O₃)₄ et Hg Li₂ (P O₃)₄
;
_journal_coden_ASTM              ACBCAR
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2953
_journal_page_last               2956
_journal_paper_doi               10.1107/S0567740876009357
_journal_volume                  32
_journal_year                    1976
_chemical_formula_structural     'CD LI2 (P O3)4'
_chemical_formula_sum            'Cd Li2 O12 P4'
_chemical_name_systematic        'DILITHIUM CADMIUM CATENA-PHOSPHATE'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.495(3)
_cell_length_b                   10.15(1)
_cell_length_c                   9.375(3)
_cell_volume                     903.5
_refine_ls_R_factor_all          0.07
_cod_database_code               1008009
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,-y,1/2+z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,y,1/2-z
1/2+x,1/2-y,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+ 4 c 0.5136(6) 0.3058 0.25 1. 0 d
P1 P5+ 4 c 0.226(2) 0.487(1) 0.25 1. 0 d
P2 P5+ 8 d 0.294(1) 0.110(1) 0.468(1) 1. 0 d
P3 P5+ 4 c 0.304(2) 0.898(1) 0.25 1. 0 d
O1 O2- 4 c 0.143(6) 0.354(4) 0.25 1. 0 d
O2 O2- 4 c 0.391(5) 0.494(4) 0.25 1. 0 d
O3 O2- 8 d 0.166(3) 0.576(2) 0.375(2) 1. 0 d
O4 O2- 8 d 0.850(3) 0.506(3) 0.382(2) 1. 0 d
O5 O2- 8 d 0.146(3) 0.121(2) 0.449(2) 1. 0 d
O6 O2- 8 d 0.385(3) 0.229(2) 0.439(2) 1. 0 d
O7 O2- 4 c 0.155(5) 0.884(4) 0.25 1. 0 d
O8 O2- 4 c 0.392(5) 0.778(5) 0.25 1. 0 d
Li1 Li1+ 8 d 0.008(10) 0.836(4) 0.386(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2.000
P5+ 5.000
O2- -2.000
Li1+ 1.000
