data_[Bi96Au40Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.3650]
_cell_length_b [17.3650]
_cell_length_c [17.3650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Bi12Au5Se3]
_chemical_formula_sum '[Bi96 Au40 Se24]'
_cell_volume [5236.3164]
_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
[
  Bi  Bi0  96  0.0414  0.0829  0.6386  1
  Au  Au1  24  0.0000  0.2500  0.3750  1
  Au  Au2  16  0.0000  0.0000  0.0000  1
  Se  Se3  24  0.0000  0.2500  0.1250  1
]