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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/80/1008008.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_1008008
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     'HG LI2 (P O3)4'
_chemical_formula_sum            'Hg Li2 O12 P4'
_chemical_name_systematic        'DILITHIUM MERCURY CATENA-PHOSPHATE'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.01
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.525(2)
_cell_length_b                   9.989(3)
_cell_length_c                   9.461(2)
_cell_volume                     899.6
_refine_ls_R_factor_all          0.036
_cod_database_code               1008008
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-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
Hg1 Hg2+ 4 e 0.51198(3) 0.30962(4) 0.25329(5) 1. 0 d
P1 P5+ 4 e 0.2275(2) 0.4653(2) 0.2366(3) 1. 0 d
P2 P5+ 4 e 0.2996(2) 0.1012(2) 0.4940(3) 1. 0 d
P3 P5+ 4 e 0.3027(2) 0.9024(2) 0.2674(3) 1. 0 d
P4 P5+ 4 e 0.2944(2) 0.1068(2) 0.0359(3) 1. 0 d
O1 O2- 4 e 0.1818(7) 0.3270(7) 0.2636(9) 1. 0 d
O2 O2- 4 e 0.3828(7) 0.4860(7) 0.2415(9) 1. 0 d
O3 O2- 4 e 0.1580(7) 0.5636(7) 0.3439(8) 1. 0 d
O4 O2- 4 e 0.1588(7) 0.5144(9) 0.0930(9) 1. 0 d
O5 O2- 4 e 0.1454(7) 0.1146(7) 0.4778(8) 1. 0 d
O6 O2- 4 e 0.3947(7) 0.2137(7) 0.4612(8) 1. 0 d
O7 O2- 4 e 0.8490(7) 0.5320(8) 0.4178(8) 1. 0 d
O8 O2- 4 e 0.1485(6) 0.8861(7) 0.2567(8) 1. 0 d
O9 O2- 4 e 0.3947(7) 0.7843(7) 0.2469(9) 1. 0 d
O10 O2- 4 e 0.8518(7) 0.4781(8) 0.1683(8) 1. 0 d
O11 O2- 4 e 0.1391(7) 0.1167(8) 0.0375(8) 1. 0 d
O12 O2- 4 e 0.3822(8) 0.2290(7) 0.0342(8) 1. 0 d
Li1 Li1+ 4 e 0.004(2) 0.832(2) 0.390(2) 1. 0 d
Li2 Li1+ 4 e 0.005(2) 0.827(2) 0.104(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
P5+ 5.000
O2- -2.000
Li1+ 1.000
