data_Hg3Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg3Te
_chemical_formula_sum   'Hg6 Te2'
_cell_volume   221.65
_cell_formula_units_Z   2
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
  Hg  Hg0  1  0.51  0.0  0.03  1.0
  Hg  Hg1  1  0.54  0.0  0.03  1.0
  Hg  Hg2  1  0.03  0.51  0.0  1.0
  Hg  Hg3  1  0.03  0.54  0.0  1.0
  Hg  Hg4  1  0.0  0.03  0.54  1.0
  Hg  Hg5  1  0.0  0.03  0.51  1.0
  Te  Te6  1  0.03  0.03  0.03  1.0
  Te  Te7  1  0.0  0.0  0.0  1.0

data_Hg3Te
_symmetry_space_group_name_H-M   R3
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   10.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Hg3Te
_chemical_formula_sum   'Hg18 Te6'
_cell_volume   664.96
_cell_formula_units_Z   6
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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+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
  Hg  Hg0  9  0.0  0.49  0.51  1.0
  Hg  Hg1  9  0.02  0.5  0.52  1.0
  Te  Te2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.03  1.0

Hg Hg Hg Hg Hg Hg Te Te
Hg3Te crystallizes in the trigonal R3 space group. 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 0.16 Å. The Hg(1)-Te(1) bond length is 2.95 Å. In the second Hg site, Hg(2) is bonded in a linear geometry to one Hg(1) and one Te(2) atom. The Hg(2)-Te(2) bond length is 2.79 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a single-bond geometry to three equivalent Hg(1) and one Te(2) atom. The Te(1)-Te(2) bond length is 0.27 Å. In the second Te site, Te(2) is bonded in a single-bond geometry to three equivalent Hg(2) and one Te(1) atom.