data_Mg2ScCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScCl
_chemical_formula_sum   'Mg2 Sc1 Cl1'
_cell_volume   91.92
_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  Mg1  1  0.42  0.44  0.66  1.0
  Mg  Mg2  1  0.42  0.56  0.66  1.0
  Sc  Sc3  1  0.84  0.0  0.0  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mg2ScCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   119.62
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ScCl
_chemical_formula_sum   'Mg2 Sc1 Cl1'
_cell_volume   91.92
_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  0.66  0.42  0.56  1.0
  Mg  Mg1  1  0.66  0.42  0.44  1.0
  Sc  Sc2  1  0.0  0.84  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Mg Mg Sc Cl
Mg Mg Sc Cl 0 1 o o o 2 3 + o o 
Mg2ScCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mg2ScCl cluster. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a bent 120 degrees geometry to one Mg(2) and one Cl(1) atom. The Mg(1)-Mg(2) bond length is 0.68 Å. The Mg(1)-Cl(1) bond length is 2.69 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Mg(1) atom. Sc(1) is bonded in a single-bond geometry to one Cl(1) atom. The Sc(1)-Cl(1) bond length is 0.91 Å. Cl(1) is bonded in a single-bond geometry to one Mg(1) and one Sc(1) atom.