data_CoHgTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoHgTe4
_chemical_formula_sum   'Co1 Hg1 Te4'
_cell_volume   182.59
_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
  Co  Co0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.25  0.25  0.25  1.0
  Te  Te2  1  0.37  0.37  0.63  1.0
  Te  Te3  1  0.37  0.63  0.37  1.0
  Te  Te4  1  0.63  0.37  0.37  1.0
  Te  Te5  1  0.63  0.63  0.63  1.0

data_CoHgTe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   15.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CoHgTe4
_chemical_formula_sum   'Co3 Hg3 Te12'
_cell_volume   547.77
_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
  Co  Co0  3  0.0  0.0  0.0  1.0
  Hg  Hg1  3  0.0  0.0  0.75  1.0
  Te  Te2  9  0.09  0.18  0.54  1.0
  Te  Te3  3  0.0  0.0  0.37  1.0

Co Hg Te Te Te Te
CoHgTe4 crystallizes in the trigonal R3m space group. Co(1) is bonded in a distorted T-shaped geometry to three equivalent Te(1) atoms. All Co(1)-Te(1) bond lengths are 3.34 Å. Hg(1) is bonded in a 6-coordinate geometry to six equivalent Te(1) atoms. There are three shorter (3.35 Å) and three longer (3.38 Å) Hg(1)-Te(1) bond lengths. There are two inequivalent Te sites. In the first Te site, Te(2) is bonded in a 3-coordinate geometry to three equivalent Te(1) atoms. All Te(2)-Te(1) bond lengths are 2.90 Å. In the second Te site, Te(1) is bonded in a 2-coordinate geometry to one Co(1), two equivalent Hg(1), one Te(2), and two equivalent Te(1) atoms. Both Te(1)-Te(1) bond lengths are 1.67 Å.