data_[Sc2Al4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6875]
_cell_length_b [9.3992]
_cell_length_c [6.1471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(AlCl4)2]
_chemical_formula_sum '[Sc2 Al4 Cl16]'
_cell_volume [728.2596]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  Al  Al1  4  0.1878  0.0000  0.6471  1.0
  Cl  Cl2  8  0.0985  0.1787  0.7638  1.0
  Cl  Cl3  4  0.1498  0.5000  0.2374  1.0
  Cl  Cl4  4  0.1721  0.0000  0.2855  1.0
]