data_[Sc4In12Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [9.3865]
_cell_length_b [11.4806]
_cell_length_c [14.3855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Sc(InBr2)3]
_chemical_formula_sum '[Sc4 In12 Br24]'
_cell_volume [1550.2325]
_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  0.0000  0.0000  0.0000  1.0
  In  In1  8  0.2500  0.2500  0.2500  1.0
  In  In2  4  0.0000  0.0000  0.5000  1.0
  Br  Br3  16  0.2044  0.0000  0.1309  1.0
  Br  Br4  8  0.0000  0.2293  0.0000  1.0
]