data_[Sc4Zn8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.3472]
_cell_length_b [11.8198]
_cell_length_c [6.8839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc(ZnBr3)2]
_chemical_formula_sum '[Sc4 Zn8 Br24]'
_cell_volume [1069.4614]
_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  0.0837  0.2500  1
  Zn  Zn1  8  0.1846  0.4101  0.3111  1
  Br  Br2  8  0.1200  0.0853  0.6242  1
  Br  Br3  8  0.1209  0.2425  0.1222  1
  Br  Br4  8  0.1286  0.4165  0.6300  1
]