data_Hg5Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg5Te
_chemical_formula_sum   'Hg5 Te1'
_cell_volume   170.07
_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
  Hg  Hg0  1  0.2  0.2  0.2  1.0
  Hg  Hg1  1  0.5  0.5  0.5  1.0
  Hg  Hg2  1  0.3  0.5  0.3  1.0
  Hg  Hg3  1  0.3  0.3  0.5  1.0
  Hg  Hg4  1  0.5  0.3  0.3  1.0
  Te  Te5  1  0.0  0.0  0.0  1.0

data_Hg5Te
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hg5Te
_chemical_formula_sum   'Hg15 Te3'
_cell_volume   510.2
_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
  Hg  Hg0  9  0.07  0.13  0.64  1.0
  Hg  Hg1  3  0.0  0.0  0.5  1.0
  Hg  Hg2  3  0.0  0.0  0.8  1.0
  Te  Te3  3  0.0  0.0  0.0  1.0

Hg Hg Hg Hg Hg Te
Hg Hg Hg Hg Hg Te 0 5 o o o 0 4 o o o 0 3 o o o 0 2 o o o 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o + o 3 4 o o o 3 5 o o + 4 5 + o o 
Hg5Te crystallizes in the trigonal R3m space group. There are three inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 4-coordinate geometry to three equivalent Hg(3) and one Te(1) atom. All Hg(1)-Hg(3) bond lengths are 2.62 Å. The Hg(1)-Te(1) bond length is 3.03 Å. In the second Hg site, Hg(2) is bonded in a 3-coordinate geometry to three equivalent Hg(3) atoms. All Hg(2)-Hg(3) bond lengths are 2.13 Å. In the third Hg site, Hg(3) is bonded in a 5-coordinate geometry to one Hg(1), one Hg(2), two equivalent Hg(3), and one Te(1) atom. Both Hg(3)-Hg(3) bond lengths are 1.23 Å. The Hg(3)-Te(1) bond length is 2.92 Å. Te(1) is bonded in a trigonal pyramidal geometry to one Hg(1) and three equivalent Hg(3) atoms.