data_GaTeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTeCl
_chemical_formula_sum   'Ga1 Te1 Cl1'
_cell_volume   89.99
_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
  Ga  Ga1  1  0.78  0.78  0.78  1.0
  Te  Te2  1  0.34  0.34  0.34  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_GaTeCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   12.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaTeCl
_chemical_formula_sum   'Ga3 Te3 Cl3'
_cell_volume   269.97
_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
  Ga  Ga0  3  0.0  0.0  0.22  1.0
  Te  Te1  3  0.0  0.0  0.66  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Ga Te Cl
Ga Te Cl 0 2 + o + 0 2 o + + 0 2 + + o 0 2 + + + 0 1 o o + 0 1 o + o 0 1 + o o 1 2 o o + 1 2 o + o 1 2 + o o 
GaTeCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Ga(1) is bonded in a distorted single-bond geometry to three equivalent Te(1) and one Cl(1) atom. All Ga(1)-Te(1) bond lengths are 3.20 Å. The Ga(1)-Cl(1) bond length is 2.73 Å. Te(1) is bonded in a distorted trigonal planar geometry to three equivalent Ga(1) and three equivalent Cl(1) atoms. All Te(1)-Cl(1) bond lengths are 2.90 Å. Cl(1) is bonded to one Ga(1) and three equivalent Te(1) atoms to form corner-sharing ClGaTe3 trigonal pyramids.