data_InTeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InTeCl
_chemical_formula_sum   'In1 Te1 Cl1'
_cell_volume   88.39
_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
  In  In1  1  0.77  0.77  0.77  1.0
  Te  Te2  1  0.54  0.54  0.54  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_InTeCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   12.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InTeCl
_chemical_formula_sum   'In3 Te3 Cl3'
_cell_volume   265.16
_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
  In  In0  3  0.0  0.0  0.23  1.0
  Te  Te1  3  0.0  0.0  0.46  1.0
  Cl  Cl2  3  0.0  0.0  -0.0  1.0

In Te Cl
InTeCl is half-Heusler structured and crystallizes in the trigonal R3m space group. In(1) is bonded in a distorted body-centered cubic geometry to four equivalent Te(1) and four equivalent Cl(1) atoms. There is one shorter (2.84 Å) and three longer (3.14 Å) In(1)-Te(1) bond lengths. There is one shorter (2.84 Å) and three longer (3.14 Å) In(1)-Cl(1) bond lengths. Te(1) is bonded to four equivalent In(1) atoms to form TeIn4 tetrahedra that share corners with four equivalent Cl(1)In4 tetrahedra, corners with twelve equivalent Te(1)In4 tetrahedra, and edges with six equivalent Cl(1)In4 tetrahedra. Cl(1) is bonded to four equivalent In(1) atoms to form distorted ClIn4 tetrahedra that share corners with four equivalent Te(1)In4 tetrahedra, corners with twelve equivalent Cl(1)In4 tetrahedra, and edges with six equivalent Te(1)In4 tetrahedra.