data_[Sc4In4Br16]
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 [C2/c]
_cell_length_a [16.3722]
_cell_length_b [6.7185]
_cell_length_c [7.4635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScInBr4]
_chemical_formula_sum '[Sc4 In4 Br16]'
_cell_volume [798.5967]
_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  0.2500  0.2500  0.5000  1.0
  In  In1  4  0.0000  0.2276  0.7500  1.0
  Br  Br2  8  0.1004  0.4015  0.4557  1.0
  Br  Br3  8  0.1929  0.0587  0.1727  1.0
]