data_MgScCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   127.09
_cell_angle_beta   127.09
_cell_angle_gamma   78.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgScCl2
_chemical_formula_sum   'Mg1 Sc1 Cl2'
_cell_volume   83.04
_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  0.98  1.0
  Cl  Cl0  1  0.0  0.28  0.99  1.0
  Cl  Cl1  1  0.28  0.0  0.99  1.0

data_MgScCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   129.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgScCl2
_chemical_formula_sum   'Mg2 Sc2 Cl4'
_cell_volume   166.07
_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  2  0.02  0.0  0.02  1.0
  Cl  Cl2  4  0.15  0.14  0.29  1.0

Mg Sc Cl Cl
Mg Sc Cl Cl 0 1 o o - 0 2 o o - 0 3 o o - 1 2 o o o 1 3 o o o 
MgScCl2 is Copper structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgScCl2 clusters. Mg(1) is bonded in a single-bond geometry to one Sc(1) atom. The Mg(1)-Sc(1) bond length is 0.10 Å. Sc(1) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Cl(1) atoms. Both Sc(1)-Cl(1) bond lengths are 1.42 Å. Cl(1) is bonded in a single-bond geometry to one Sc(1) atom.