data_[Sc4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0291]
_cell_length_b [3.5336]
_cell_length_c [10.4336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScBr3]
_chemical_formula_sum '[Sc4 Br12]'
_cell_volume [443.4878]
_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  0.2064  0.2500  0.4353  1
  Br  Br1  4  0.1165  0.7500  0.5987  1
  Br  Br2  4  0.1274  0.2500  0.9417  1
  Br  Br3  4  0.1314  0.7500  0.2633  1
]