data_ZrInTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrInTe
_chemical_formula_sum   'Zr1 In1 Te1'
_cell_volume   86.2
_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
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  In  In0  1  0.75  0.75  0.75  1.0
  Te  Te1  1  0.26  0.26  0.26  1.0

data_ZrInTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrInTe
_chemical_formula_sum   'Zr3 In3 Te3'
_cell_volume   258.59
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  In  In1  3  0.0  0.0  0.25  1.0
  Te  Te2  3  0.0  0.0  0.74  1.0

Zr In Te
ZrInTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a body-centered cubic geometry to four equivalent In(1) and four equivalent Te(1) atoms. There is one shorter (3.00 Å) and three longer (3.05 Å) Zr(1)-In(1) bond lengths. There are three shorter (3.00 Å) and one longer (3.15 Å) Zr(1)-Te(1) bond length. In(1) is bonded to four equivalent Zr(1) atoms to form distorted InZr4 tetrahedra that share corners with four equivalent Te(1)Zr4 tetrahedra, corners with twelve equivalent In(1)Zr4 tetrahedra, and edges with six equivalent Te(1)Zr4 tetrahedra. Te(1) is bonded to four equivalent Zr(1) atoms to form distorted TeZr4 tetrahedra that share corners with four equivalent In(1)Zr4 tetrahedra, corners with twelve equivalent Te(1)Zr4 tetrahedra, and edges with six equivalent In(1)Zr4 tetrahedra.