data_MgScCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   149.7
_cell_angle_beta   124.68
_cell_angle_gamma   64.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScCl2
_chemical_formula_sum   'Mg1 Sc1 Cl2'
_cell_volume   107.35
_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  Mg2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.41  1.0
  Cl  Cl0  1  0.67  0.0  0.54  1.0
  Cl  Cl1  1  0.0  0.97  0.87  1.0

data_MgScCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.94
_cell_length_c   6.39
_cell_angle_alpha   117.66
_cell_angle_beta   105.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScCl2
_chemical_formula_sum   'Mg1 Sc1 Cl2'
_cell_volume   107.35
_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  0.59  0.59  0.59  1.0
  Cl  Cl2  1  0.13  0.09  0.09  1.0
  Cl  Cl3  1  0.13  0.46  0.13  1.0

Mg Sc Cl Cl
MgScCl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgScCl2 cluster. Mg(1) is bonded in a single-bond geometry to one Cl(2) atom. The Mg(1)-Cl(2) bond length is 0.63 Å. Sc(1) is bonded in a distorted single-bond geometry to one Cl(1) atom. The Sc(1)-Cl(1) bond length is 2.64 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Sc(1) and one Cl(2) atom. The Cl(1)-Cl(2) bond length is 2.09 Å. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Mg(1) and one Cl(1) atom.