data_HgTe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTe2Pd
_chemical_formula_sum   'Hg1 Te2 Pd1'
_cell_volume   96.17
_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  0.82  0.82  0.82  1.0
  Te  Te2  1  0.45  0.45  0.45  1.0
  Te  Te3  1  0.64  0.64  0.64  1.0
  Pd  Pd1  1  0.0  0.0  0.0  1.0

data_HgTe2Pd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HgTe2Pd
_chemical_formula_sum   'Hg3 Te6 Pd3'
_cell_volume   288.51
_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  3  0.0  0.0  0.18  1.0
  Te  Te1  3  0.0  0.0  0.36  1.0
  Te  Te2  3  0.0  0.0  0.55  1.0
  Pd  Pd3  3  0.0  0.0  0.0  1.0

Hg Te Te Pd
Hg Te Te Pd 0 2 o o o 0 3 + + + 1 2 o o o 
PdHgTe2 crystallizes in the trigonal R3m space group. Pd(1) is bonded in a distorted single-bond geometry to one Hg(1), three equivalent Te(1), and three equivalent Te(2) atoms. The Pd(1)-Hg(1) bond length is 2.29 Å. All Pd(1)-Te(1) bond lengths are 3.34 Å. All Pd(1)-Te(2) bond lengths are 2.99 Å. Hg(1) is bonded in a distorted linear geometry to one Pd(1), one Te(2), and three equivalent Te(1) atoms. The Hg(1)-Te(2) bond length is 2.29 Å. All Hg(1)-Te(1) bond lengths are 2.99 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 7-coordinate geometry to three equivalent Pd(1), three equivalent Hg(1), and one Te(2) atom. The Te(1)-Te(2) bond length is 2.29 Å. In the second Te site, Te(2) is bonded to three equivalent Pd(1), one Hg(1), and one Te(1) atom to form distorted corner-sharing TeHgTePd3 trigonal bipyramids.