data_MgSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   131.55
_cell_angle_beta   131.55
_cell_angle_gamma   70.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSc3
_chemical_formula_sum   'Mg1 Sc3'
_cell_volume   96.96
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.3  0.0  0.29  1.0
  Sc  Sc2  1  0.0  0.0  0.57  1.0
  Sc  Sc3  1  0.0  0.3  0.29  1.0

data_MgSc3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   125.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSc3
_chemical_formula_sum   'Mg2 Sc6'
_cell_volume   193.91
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  4  0.35  0.35  0.98  1.0
  Sc  Sc2  2  0.0  0.0  0.57  1.0

Mg Sc Sc Sc
MgSc3 is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgSc3 clusters. Mg(1) is bonded in a distorted L-shaped geometry to one Sc(2) and two equivalent Sc(1) atoms. The Mg(1)-Sc(2) bond length is 2.41 Å. Both Mg(1)-Sc(1) bond lengths are 1.36 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a single-bond geometry to one Mg(1) atom. In the second Sc site, Sc(2) is bonded in a distorted single-bond geometry to one Mg(1) atom.