data_ScMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   3.39
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoSe2
_chemical_formula_sum   'Sc1 Mo1 Se2'
_cell_volume   80.87
_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  0.28  1.0
  Mo  Mo0  1  0.7  0.7  0.55  1.0
  Se  Se2  1  0.7  0.7  0.34  1.0
  Se  Se3  1  0.0  0.0  0.43  1.0

data_ScMoSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScMoSe2
_chemical_formula_sum   'Sc2 Mo2 Se4'
_cell_volume   161.74
_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  0.28  1.0
  Mo  Mo1  2  0.2  0.5  0.55  1.0
  Se  Se2  2  0.0  0.0  0.43  1.0
  Se  Se3  2  0.2  0.5  0.34  1.0

Sc Mo Se Se
ScMoSe2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two ScMoSe2 clusters. Sc(1) is bonded in a distorted single-bond geometry to one Se(1) and one Se(2) atom. The Sc(1)-Se(1) bond length is 1.52 Å. The Sc(1)-Se(2) bond length is 1.04 Å. Mo(1) is bonded in a 2-coordinate geometry to one Se(1) and one Se(2) atom. The Mo(1)-Se(1) bond length is 1.47 Å. The Mo(1)-Se(2) bond length is 1.69 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted water-like geometry to one Sc(1) and one Mo(1) atom. In the second Se site, Se(2) is bonded in a single-bond geometry to one Sc(1) and one Mo(1) atom.