data_global
_amcsd_formula_title 'As2 Hg4 I3'
loop_
_publ_author_name
'Labbe P'
'Ledesert M'
'Raveau B'
'Rebbah A'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 187 
_journal_year 1989
_journal_page_first 117
_journal_page_last 123
_publ_section_title
;
 Crystal structure of Hg4 As2 I3
 _cod_database_code 1001415
;
_database_code_amcsd 0010984
_chemical_formula_sum 'Hg4 As2 I3'
_cell_length_a 12.999
_cell_length_b 12.999
_cell_length_c 12.999
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2196.493
_exptl_crystal_density_diffrn      8.061
_symmetry_space_group_name_H-M 'P a 3'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+z,x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2-z,1/2+x,y'
  '-z,-x,-y'
  '1/2+y,1/2-z,-x'
  '1/2-y,-z,1/2+x'
  '-y,1/2+z,1/2-x'
  'y,z,x'
  'x,1/2-y,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2+x,y,1/2-z'
  '-x,-y,-z'
  '1/2-z,-x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2+z,1/2-x,-y'
  'z,x,y'
  '1/2-y,1/2+z,x'
  '1/2+y,z,1/2-x'
  'y,1/2-z,1/2+x'
  '-y,-z,-x'
  '-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2-x,-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Hg1   0.22092   0.22092   0.22092
Hg2   0.04322   0.01333   0.26386
As1   0.10819   0.10819   0.10819
As2   0.44637   0.44637   0.44637
I1   0.18518   0.43990   0.25788
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg1 0.04150 0.04150 0.04150 -0.00930 -0.00930 -0.00930
Hg2 0.03550 0.03440 0.02310 -0.00060 0.00760 0.01150
As1 0.01610 0.01610 0.01610 0.00460 0.00460 0.00460
As2 0.01390 0.01390 0.01390 0.00040 0.00040 0.00040
I1 0.01610 0.01740 0.02660 -0.00040 -0.00120 0.00080