data_[Sc4S16Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7115]
_cell_length_b [24.0426]
_cell_length_c [3.5521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScS4Br]
_chemical_formula_sum '[Sc4 S16 Br4]'
_cell_volume [737.5279]
_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  0.2743  0.2500  1
  S  S1  8  0.1763  0.7792  0.3509  1
  S  S2  8  0.1780  0.0237  0.3094  1
  Br  Br3  4  0.0000  0.3571  0.7500  1
]