#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/14/1001418.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_1001418
loop_
_publ_author_name
'Ledesert, M'
'Rebbah, A'
'Labbe, P'
_publ_section_title
;
Hg₉P₅I₆: a new mercury(I,II) structural determination
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full
;
Zeitschrift fuer Kristallographie (149,1979-)
;
_journal_page_first              223
_journal_page_last               231
_journal_volume                  192
_journal_year                    1990
_chemical_formula_structural     'Hg9 P5 I6'
_chemical_formula_sum            'Hg9 I6 P5'
_chemical_name_systematic        'Mercury phosphide iodide (9/5/6)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.90(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.112(5)
_cell_length_b                   12.486(2)
_cell_length_c                   17.031(3)
_cell_volume                     2417.1
_refine_ls_R_factor_all          0.046
_cod_database_code               1001418
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-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
Hg1 Hg2+ 2 a 0. 0. 0. 1. 0 d
Hg2 Hg2+ 2 d 0.5 0.5 0. 1. 0 d
Hg3 Hg2+ 4 e 0.0986(3) 0.1764(3) 0.8115(2) 1. 0 d
Hg4 Hg2+ 4 e 0.6452(3) -0.1819(3) 0.7207(2) 1. 0 d
Hg5 Hg2+ 4 e 0.2114(3) -0.2700(4) 0.5343(2) 1. 0 d
Hg6 Hg2+ 4 e 0.4446(3) 0.0579(3) 0.6981(2) 1. 0 d
Hg7 Hg2+ 4 e 0.1250(3) -0.0990(3) 0.7113(2) 1. 0 d
Hg8 Hg2+ 4 e 0.2411(3) -0.3971(3) 0.7642(2) 1. 0 d
Hg9 Hg2+ 4 e 0.1239(4) 0.3140(4) 0.0549(3) 1. 0 d
Hg10 Hg1+ 4 e 0.4005(3) 0.4768(4) 0.4324(3) 1. 0 d
I1 I1- 4 e 0.6122(4) 0.1899(5) 0.2724(4) 1. 0 d
I2 I1- 4 e 0.3115(5) 0.2860(5) -0.0247(4) 1. 0 d
I3 I1- 4 e 0.3449(5) -0.2509(6) 0.9575(4) 1. 0 d
I4 I1- 4 e -0.0471(4) -0.1122(5) 0.8060(3) 1. 0 d
I5 I1- 4 e 0.0936(6) -0.0285(6) 0.4404(5) 1. 0 d
I6 I1- 4 e 0.7068(4) 0.5153(5) 0.4114(4) 1. 0 d
P1 P3- 4 e 0.584(1) 0.505(2) 0.160(1) 1. 0 d
P2 P2- 4 e 0.928(2) 0.289(2) 0.325(1) 1. 0 d
P3 P2- 4 e 0.291(2) 0.355(2) 0.208(1) 1. 0 d
P4 P2- 4 e 0.965(2) 0.307(2) 0.459(1) 1. 0 d
P5 P2- 4 e 0.226(1) 0.437(2) 0.286(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Hg2+ 2.000
Hg1+ 1.000
I1- -1.000
P3- -3.000
P2- -2.000
