data_[Sc8Cl12]
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 [16.7141]
_cell_length_b [3.5561]
_cell_length_c [10.1745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2Cl3]
_chemical_formula_sum '[Sc8 Cl12]'
_cell_volume [503.4562]
_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  0.0708  0.5000  0.9561  1.0
  Sc  Sc1  4  0.1341  0.0000  0.2873  1.0
  Cl  Cl2  4  0.0306  0.0000  0.7431  1.0
  Cl  Cl3  4  0.1683  0.5000  0.5023  1.0
  Cl  Cl4  4  0.2046  0.0000  0.1180  1.0
]