data_Sc2AlCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   7.74
_cell_angle_alpha   101.85
_cell_angle_beta   101.85
_cell_angle_gamma   58.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlCl
_chemical_formula_sum   'Sc2 Al1 Cl1'
_cell_volume   78.96
_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
  Sc  Sc2  1  0.16  0.0  0.96  1.0
  Sc  Sc3  1  0.15  0.0  0.56  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.16  0.0  0.76  1.0

data_Sc2AlCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.51
_cell_length_c   7.74
_cell_angle_alpha   101.85
_cell_angle_beta   90.0
_cell_angle_gamma   119.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AlCl
_chemical_formula_sum   'Sc2 Al1 Cl1'
_cell_volume   78.96
_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
  Sc  Sc0  1  0.0  0.84  0.04  1.0
  Sc  Sc1  1  0.0  0.85  0.44  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.84  0.24  1.0

Sc Sc Al Cl
Sc Sc Al Cl 0 2 o o + 0 3 o o o 1 3 o o o 
Sc2AlCl crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Sc2AlCl cluster. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a bent 120 degrees geometry to one Al(1) and one Cl(1) atom. The Sc(1)-Al(1) bond length is 0.70 Å. The Sc(1)-Cl(1) bond length is 1.53 Å. In the second Sc site, Sc(2) is bonded in a single-bond geometry to one Cl(1) atom. The Sc(2)-Cl(1) bond length is 1.53 Å. Al(1) is bonded in a single-bond geometry to one Sc(1) atom. Cl(1) is bonded in a linear geometry to one Sc(1) and one Sc(2) atom.