data_[Sc2Ti2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.7482]
_cell_length_b [3.7045]
_cell_length_c [18.6808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScTiBr4]
_chemical_formula_sum '[Sc2 Ti2 Br8]'
_cell_volume [882.2132]
_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  0.3523  0.2500  0.0017  1
  Ti  Ti1  2  0.1417  0.7500  0.9976  1
  Br  Br2  2  0.0436  0.2500  0.0787  1
  Br  Br3  2  0.2022  0.2500  0.9034  1
  Br  Br4  2  0.2884  0.7500  0.0985  1
  Br  Br5  2  0.4572  0.7500  0.9185  1
]