data_[Bi12Au5]
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
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [8.8621]
_cell_length_b [8.8621]
_cell_length_c [20.2475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Bi12Au5]
_chemical_formula_sum '[Bi12 Au5]'
_cell_volume [1377.1222]
_cell_formula_units_Z [1]
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  6  0.2067  0.4149  0.6055  1
  Bi  Bi1  3  0.0000  0.3633  0.4186  1
  Bi  Bi2  2  0.3333  0.6667  0.3463  1
  Bi  Bi3  1  0.0000  0.0000  0.5012  1
  Au  Au4  3  0.0000  0.6724  0.4789  1
  Au  Au5  2  0.3333  0.6667  0.4903  1
]