data_[Sc2I2Br2]
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 [P2_1/m]
_cell_length_a [6.7117]
_cell_length_b [3.9110]
_cell_length_c [7.6613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScIBr]
_chemical_formula_sum '[Sc2 I2 Br2]'
_cell_volume [200.7635]
_cell_formula_units_Z [2]
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  2  0.2573  0.7500  0.4985  1
  I  I1  2  0.3989  0.2500  0.2498  1
  Br  Br2  2  0.0971  0.2500  0.7056  1
]