data_BaHgTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgTe2
_chemical_formula_sum   'Ba1 Hg1 Te2'
_cell_volume   159.01
_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  0.0  0.0  0.86  1.0
  Hg  Hg1  1  0.34  0.34  0.63  1.0
  Te  Te2  1  0.0  0.0  0.33  1.0
  Te  Te3  1  0.34  0.34  0.28  1.0

data_BaHgTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.63
_cell_length_b   6.63
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHgTe2
_chemical_formula_sum   'Ba2 Hg2 Te4'
_cell_volume   318.01
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.86  1.0
  Hg  Hg1  2  0.34  0.0  0.63  1.0
  Te  Te2  2  0.0  0.0  0.33  1.0
  Te  Te3  2  0.34  0.0  0.28  1.0

Ba Hg Te Te
BaHgTe2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent Hg(1), one Te(2), and two equivalent Te(1) atoms. There is one shorter (2.81 Å) and two longer (3.85 Å) Ba(1)-Hg(1) bond lengths. The Ba(1)-Te(2) bond length is 3.81 Å. There is one shorter (3.40 Å) and one longer (3.84 Å) Ba(1)-Te(1) bond length. Hg(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Te(1), and one Te(2) atom. The Hg(1)-Te(1) bond length is 3.16 Å. The Hg(1)-Te(2) bond length is 2.53 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Hg(1), and one Te(2) atom. The Te(1)-Te(2) bond length is 2.30 Å. In the second Te site, Te(2) is bonded in a 3-coordinate geometry to one Ba(1), one Hg(1), and one Te(1) atom.