data_ZrGaTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaTe
_chemical_formula_sum   'Zr1 Ga1 Te1'
_cell_volume   78.91
_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  0.7  0.7  0.7  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.4  0.4  0.4  1.0

data_ZrGaTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   11.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrGaTe
_chemical_formula_sum   'Zr3 Ga3 Te3'
_cell_volume   236.74
_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  0.3  1.0
  Ga  Ga1  3  0.0  0.0  0.0  1.0
  Te  Te2  3  0.0  0.0  0.6  1.0

Zr Ga Te
Zr Ga Te 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 2 - o o 1 2 o - o 1 2 o o - 
ZrGaTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded to four equivalent Ga(1) and four equivalent Te(1) atoms to form distorted ZrGa4Te4 hexagonal bipyramids that share corners with six equivalent Ga(1)Zr4Te3 hexagonal pyramids, corners with six equivalent Te(1)Zr4Ga3 hexagonal pyramids, edges with twelve equivalent Zr(1)Ga4Te4 hexagonal bipyramids, edges with three equivalent Ga(1)Zr4Te3 hexagonal pyramids, and edges with three equivalent Te(1)Zr4Ga3 hexagonal pyramids. There are three shorter (2.81 Å) and one longer (3.51 Å) Zr(1)-Ga(1) bond length. There are three shorter (2.81 Å) and one longer (3.51 Å) Zr(1)-Te(1) bond length. Ga(1) is bonded to four equivalent Zr(1) and three equivalent Te(1) atoms to form distorted GaZr4Te3 hexagonal pyramids that share corners with six equivalent Zr(1)Ga4Te4 hexagonal bipyramids, corners with four equivalent Te(1)Zr4Ga3 hexagonal pyramids, corners with six equivalent Ga(1)Zr4Te3 hexagonal pyramids, edges with three equivalent Zr(1)Ga4Te4 hexagonal bipyramids, edges with six equivalent Ga(1)Zr4Te3 hexagonal pyramids, and edges with six equivalent Te(1)Zr4Ga3 hexagonal pyramids. All Ga(1)-Te(1) bond lengths are 2.90 Å. Te(1) is bonded to four equivalent Zr(1) and three equivalent Ga(1) atoms to form distorted TeZr4Ga3 hexagonal pyramids that share corners with six equivalent Zr(1)Ga4Te4 hexagonal bipyramids, corners with four equivalent Ga(1)Zr4Te3 hexagonal pyramids, corners with six equivalent Te(1)Zr4Ga3 hexagonal pyramids, edges with three equivalent Zr(1)Ga4Te4 hexagonal bipyramids, edges with six equivalent Ga(1)Zr4Te3 hexagonal pyramids, and edges with six equivalent Te(1)Zr4Ga3 hexagonal pyramids.