data_ScSi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSi2Mo
_chemical_formula_sum   'Sc1 Si2 Mo1'
_cell_volume   64.26
_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
  Si  Si2  1  0.6  0.6  0.87  1.0
  Si  Si3  1  0.6  0.6  0.44  1.0
  Mo  Mo0  1  0.0  0.0  0.15  1.0

data_ScSi2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScSi2Mo
_chemical_formula_sum   'Sc2 Si4 Mo2'
_cell_volume   128.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Sc0  2  0.0  0.0  0.0  1.0
  Si  Si1  2  0.1  0.5  0.44  1.0
  Si  Si2  2  0.1  0.5  0.87  1.0
  Mo  Mo3  2  0.0  0.0  0.15  1.0

Sc Si Si Mo
ScMoSi2 crystallizes in the monoclinic Cm space group. Sc(1) is bonded in a distorted single-bond geometry to one Mo(1) and three equivalent Si(1) atoms. The Sc(1)-Mo(1) bond length is 0.97 Å. There is one shorter (2.00 Å) and two longer (2.44 Å) Sc(1)-Si(1) bond lengths. Mo(1) is bonded in a single-bond geometry to one Sc(1) and four equivalent Si(2) atoms. There are a spread of Mo(1)-Si(2) bond distances ranging from 2.55-3.23 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to three equivalent Sc(1) and one Si(2) atom. The Si(1)-Si(2) bond length is 2.75 Å. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to four equivalent Mo(1) and one Si(1) atom.