data_HfTe2Cl
_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   HfTe2Cl
_chemical_formula_sum   'Hf1 Te2 Cl1'
_cell_volume   95.94
_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
  Hf  Hf1  1  0.63  0.63  0.63  1.0
  Te  Te2  1  0.45  0.45  0.45  1.0
  Te  Te3  1  0.82  0.82  0.82  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_HfTe2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfTe2Cl
_chemical_formula_sum   'Hf3 Te6 Cl3'
_cell_volume   287.81
_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
  Hf  Hf0  3  0.0  0.0  0.37  1.0
  Te  Te1  3  0.0  0.0  0.18  1.0
  Te  Te2  3  0.0  0.0  0.55  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Hf Te Te Cl
Hf Te Te Cl 0 1 o o o 0 2 o o o 2 3 + + + 
HfTe2Cl crystallizes in the trigonal R3m space group. Hf(1) is bonded to one Te(1), one Te(2), and three equivalent Cl(1) atoms to form distorted HfTe2Cl3 trigonal bipyramids that share corners with six equivalent Hf(1)Te2Cl3 trigonal bipyramids and  a cornercorner with one Cl(1)Hf3Te trigonal pyramid. The Hf(1)-Te(1) bond length is 2.31 Å. The Hf(1)-Te(2) bond length is 2.31 Å. All Hf(1)-Cl(1) bond lengths are 3.00 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a single-bond geometry to one Hf(1) atom. In the second Te site, Te(2) is bonded in a linear geometry to one Hf(1) and one Cl(1) atom. The Te(2)-Cl(1) bond length is 2.31 Å. Cl(1) is bonded to three equivalent Hf(1) and one Te(2) atom to form distorted ClHf3Te trigonal pyramids that share  a cornercorner with one Hf(1)Te2Cl3 trigonal bipyramid and corners with six equivalent Cl(1)Hf3Te trigonal pyramids.