data_ScTeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTeMo2
_chemical_formula_sum   'Sc1 Te1 Mo2'
_cell_volume   72.03
_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
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Te  Te0  1  0.65  0.65  0.65  1.0
  Mo  Mo2  1  0.95  0.95  0.95  1.0
  Mo  Mo3  1  0.3  0.3  0.3  1.0

data_ScTeMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ScTeMo2
_chemical_formula_sum   'Sc3 Te3 Mo6'
_cell_volume   216.08
_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
  Sc  Sc0  3  0.0  0.0  0.0  1.0
  Te  Te1  3  0.0  0.0  0.35  1.0
  Mo  Mo2  3  0.0  0.0  0.05  1.0
  Mo  Mo3  3  0.0  0.0  0.7  1.0

Sc Te Mo Mo
Sc Te Mo Mo 0 2 - - - 0 1 o - - 0 1 - o - 0 1 - - o 0 3 o o - 0 3 o - o 0 3 - o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 2 3 + + o 2 3 + o + 2 3 o + + 
ScMo2Te crystallizes in the trigonal R3m space group. Sc(1) is bonded in a single-bond geometry to one Mo(1), four equivalent Mo(2), and three equivalent Te(1) atoms. The Sc(1)-Mo(1) bond length is 0.53 Å. There are three shorter (2.72 Å) and one longer (3.46 Å) Sc(1)-Mo(2) bond length. All Sc(1)-Te(1) bond lengths are 2.70 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a single-bond geometry to one Sc(1), three equivalent Mo(2), and four equivalent Te(1) atoms. All Mo(1)-Mo(2) bond lengths are 2.70 Å. There are three shorter (2.72 Å) and one longer (3.46 Å) Mo(1)-Te(1) bond length. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to four equivalent Sc(1), three equivalent Mo(1), and three equivalent Te(1) atoms. All Mo(2)-Te(1) bond lengths are 2.70 Å. Te(1) is bonded in a 10-coordinate geometry to three equivalent Sc(1), three equivalent Mo(2), and four equivalent Mo(1) atoms.