data_BaHg2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Te
_chemical_formula_sum   'Ba1 Hg2 Te1'
_cell_volume   139.99
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.18  0.18  0.18  1.0
  Hg  Hg1  1  0.06  0.06  0.06  1.0
  Hg  Hg2  1  0.12  0.12  0.12  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_BaHg2Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   14.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaHg2Te
_chemical_formula_sum   'Ba3 Hg6 Te3'
_cell_volume   419.96
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  3  0.0  0.0  0.82  1.0
  Hg  Hg1  3  0.0  0.0  0.88  1.0
  Hg  Hg2  3  0.0  0.0  0.94  1.0
  Te  Te3  3  0.0  0.0  0.0  1.0

Ba Hg Hg Te
Ba Hg Hg Te 0 2 o o o 1 3 o o o 1 2 o o o 
BaHg2Te crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to one Hg(2) and three equivalent Te(1) atoms. The Ba(1)-Hg(2) bond length is 0.86 Å. All Ba(1)-Te(1) bond lengths are 4.00 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a linear geometry to one Hg(2) and one Te(1) atom. The Hg(1)-Hg(2) bond length is 0.86 Å. The Hg(1)-Te(1) bond length is 0.86 Å. In the second Hg site, Hg(2) is bonded in a distorted single-bond geometry to one Ba(1) and one Hg(1) atom. Te(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Hg(1) atom.