data_SiSbMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiSbMo2
_chemical_formula_sum   'Si1 Sb1 Mo2'
_cell_volume   68.09
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.86  0.86  0.86  1.0
  Mo  Mo0  1  0.62  0.62  0.62  1.0
  Mo  Mo1  1  0.24  0.24  0.24  1.0

data_SiSbMo2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   11.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SiSbMo2
_chemical_formula_sum   'Si3 Sb3 Mo6'
_cell_volume   204.26
_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
  Si  Si0  3  0.0  0.0  0.0  1.0
  Sb  Sb1  3  0.0  0.0  0.14  1.0
  Mo  Mo2  3  0.0  0.0  0.38  1.0
  Mo  Mo3  3  0.0  0.0  0.76  1.0

Si Sb Mo Mo
Mo2SiSb crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 10-coordinate geometry to three equivalent Mo(2), three equivalent Si(1), and four equivalent Sb(1) atoms. All Mo(1)-Mo(2) bond lengths are 2.70 Å. All Mo(1)-Si(1) bond lengths are 2.70 Å. There is one shorter (2.71 Å) and three longer (2.84 Å) Mo(1)-Sb(1) bond lengths. In the second Mo site, Mo(2) is bonded in a 10-coordinate geometry to three equivalent Mo(1), four equivalent Si(1), and three equivalent Sb(1) atoms. There is one shorter (2.71 Å) and three longer (2.84 Å) Mo(2)-Si(1) bond lengths. All Mo(2)-Sb(1) bond lengths are 2.70 Å. Si(1) is bonded in a distorted single-bond geometry to three equivalent Mo(1), four equivalent Mo(2), and one Sb(1) atom. The Si(1)-Sb(1) bond length is 1.55 Å. Sb(1) is bonded in a single-bond geometry to three equivalent Mo(2), four equivalent Mo(1), and one Si(1) atom.