data_[Sc8I8Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8552]
_cell_length_b [3.7844]
_cell_length_c [10.2095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2I2Br]
_chemical_formula_sum '[Sc8 I8 Br4]'
_cell_volume [648.9695]
_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  0.0000  0.2384  1
  Sc  Sc1  4  0.0765  0.5000  0.9684  1
  I  I2  4  0.1339  0.5000  0.4583  1
  I  I3  4  0.2022  0.0000  0.1382  1
  Br  Br4  4  0.0781  0.0000  0.7669  1
]