data_BaHgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgTe
_chemical_formula_sum   'Ba1 Hg1 Te1'
_cell_volume   114.93
_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  1.0  0.84  0.01  1.0
  Hg  Hg1  1  0.46  0.42  0.96  1.0
  Te  Te2  1  0.0  0.0  0.54  1.0

data_BaHgTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgTe
_chemical_formula_sum   'Ba1 Hg1 Te1'
_cell_volume   114.93
_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  1.0  0.84  0.01  1.0
  Hg  Hg1  1  0.46  0.42  0.96  1.0
  Te  Te2  1  0.0  0.0  0.54  1.0

Ba Hg Te
Ba Hg Te 0 1 o o - 0 1 + + - 0 2 + + - 0 2 + + o 1 2 o o o 
BaHgTe crystallizes in the triclinic P1 space group. Ba(1) is bonded in a 5-coordinate geometry to three equivalent Hg(1) and two equivalent Te(1) atoms. There are a spread of Ba(1)-Hg(1) bond distances ranging from 2.44-3.72 Å. There is one shorter (2.71 Å) and one longer (3.03 Å) Ba(1)-Te(1) bond length. Hg(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1) atoms. Te(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) atoms.