data_GaTe4(MoSe)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   7.61
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaTe4(MoSe)4
_chemical_formula_sum   'Ga1 Te4 Mo4 Se4'
_cell_volume   311.31
_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  Ga0  1  0.0  0.0  0.0  1.0
  Te  Te9  1  0.87  0.87  0.27  1.0
  Te  Te10  1  0.27  0.87  0.87  1.0
  Te  Te11  1  0.87  0.27  0.87  1.0
  Te  Te12  1  0.27  0.27  0.27  1.0
  Mo  Mo1  1  0.35  0.41  0.35  1.0
  Mo  Mo2  1  0.35  0.35  0.41  1.0
  Mo  Mo3  1  0.41  0.35  0.35  1.0
  Mo  Mo4  1  0.41  0.41  0.41  1.0
  Se  Se5  1  0.97  0.97  0.97  1.0
  Se  Se6  1  0.97  0.79  0.79  1.0
  Se  Se7  1  0.79  0.79  0.97  1.0
  Se  Se8  1  0.79  0.97  0.79  1.0

data_GaTe4(MoSe)4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   18.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaTe4(MoSe)4
_chemical_formula_sum   'Ga3 Te12 Mo12 Se12'
_cell_volume   933.94
_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  0.0  1.0
  Te  Te1  9  0.07  0.53  0.66  1.0
  Te  Te2  3  0.0  0.0  0.73  1.0
  Mo  Mo3  9  0.02  0.04  0.63  1.0
  Mo  Mo4  3  0.0  0.0  0.59  1.0
  Se  Se5  9  0.06  0.94  0.15  1.0
  Se  Se6  3  0.0  0.0  0.03  1.0

Ga Te Te Te Te Mo Mo Mo Mo Se Se Se Se
GaMo4Se4Te4 is half-Heusler structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three triselenirane molecules, three GaTe3Se clusters, and three Mo4Te clusters. In each GaTe3Se cluster, Ga(1) is bonded in a single-bond geometry to three equivalent Te(1) and one Se(1) atom. All Ga(1)-Te(1) bond lengths are 1.77 Å. The Ga(1)-Se(1) bond length is 0.57 Å. Te(1) is bonded in a 2-coordinate geometry to one Ga(1) and one Se(1) atom. The Te(1)-Se(1) bond length is 1.87 Å. Se(1) is bonded in a single-bond geometry to one Ga(1) and three equivalent Te(1) atoms. In each Mo4Te cluster, there are two inequivalent Mo sites. In the first Mo site, Mo(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. All Mo(2)-Mo(1) bond lengths are 0.81 Å. In the second Mo site, Mo(1) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Te(2) atom. Both Mo(1)-Mo(1) bond lengths are 0.47 Å. The Mo(1)-Te(2) bond length is 1.86 Å. Te(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms.