data_SbTeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbTeMo
_chemical_formula_sum   'Sb1 Te1 Mo1'
_cell_volume   77.93
_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
  Sb  Sb1  1  0.39  0.39  0.39  1.0
  Te  Te2  1  0.7  0.7  0.7  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_SbTeMo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   11.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SbTeMo
_chemical_formula_sum   'Sb3 Te3 Mo3'
_cell_volume   233.8
_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
  Sb  Sb0  3  0.0  0.0  0.61  1.0
  Te  Te1  3  0.0  0.0  0.3  1.0
  Mo  Mo2  3  0.0  0.0  0.0  1.0

Sb Te Mo
Sb Te Mo 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o + + 1 2 + o + 1 2 + + o 
MoSbTe is half-Heusler structured and crystallizes in the trigonal R3m space group. Mo(1) is bonded to three equivalent Sb(1) and four equivalent Te(1) atoms to form a mixture of distorted edge and corner-sharing MoSb3Te4 hexagonal pyramids. All Mo(1)-Sb(1) bond lengths are 2.85 Å. There are three shorter (2.79 Å) and one longer (3.58 Å) Mo(1)-Te(1) bond length. Sb(1) is bonded in a hexagonal planar geometry to three equivalent Mo(1) and three equivalent Te(1) atoms. All Sb(1)-Te(1) bond lengths are 2.79 Å. Te(1) is bonded in a 6-coordinate geometry to four equivalent Mo(1) and three equivalent Sb(1) atoms.