data_[Sc4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4276]
_cell_length_b [11.0576]
_cell_length_c [9.0948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCl4]
_chemical_formula_sum '[Sc4 Cl16]'
_cell_volume [639.8726]
_cell_formula_units_Z [4]
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  4  0.0000  0.3321  0.0000  1
  Cl  Cl1  8  0.1507  0.1813  0.8414  1
  Cl  Cl2  4  0.1051  0.5000  0.8418  1
  Cl  Cl3  4  0.1392  0.0000  0.4636  1
]