data_[Sc4Cl8]
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 [Pnma]
_cell_length_a [11.9661]
_cell_length_b [3.5967]
_cell_length_c [6.5376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScCl2]
_chemical_formula_sum '[Sc4 Cl8]'
_cell_volume [281.3716]
_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  0.1162  0.2500  0.0513  1.0
  Cl  Cl1  4  0.0119  0.7500  0.2598  1.0
  Cl  Cl2  4  0.2430  0.7500  0.8838  1.0
]