data_[Sc8H4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5938]
_cell_length_b [3.5854]
_cell_length_c [6.2486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2HBr2]
_chemical_formula_sum '[Sc8 H4 Br8]'
_cell_volume [437.2040]
_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  0.1861  0.0000  0.8969  1.0
  Sc  Sc1  4  0.1861  0.5000  0.3975  1.0
  H  H2  4  0.2109  0.0000  0.5695  1.0
  Br  Br3  4  0.0938  0.5000  0.7035  1.0
  Br  Br4  4  0.0951  0.0000  0.2041  1.0
]