data_[Sc8Hg8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8034]
_cell_length_b [13.3163]
_cell_length_c [10.8845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ScHgBr3]
_chemical_formula_sum '[Sc8 Hg8 Br24]'
_cell_volume [1731.9188]
_cell_formula_units_Z [8]
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  0.0148  0.2500  1
  Sc  Sc1  4  0.0000  0.2810  0.7500  1
  Hg  Hg2  8  0.1420  0.3583  0.6600  1
  Br  Br3  8  0.0002  0.1249  0.5845  1
  Br  Br4  8  0.1500  0.6255  0.4989  1
  Br  Br5  8  0.1703  0.1172  0.4176  1
]