data_[Bi8Au4]
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 [C2/m]
_cell_length_a [13.6662]
_cell_length_b [4.2302]
_cell_length_c [5.8858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2375]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi2Au]
_chemical_formula_sum '[Bi8 Au4]'
_cell_volume [333.7414]
_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
[
  Bi  Bi0  4  0.0525  0.5000  0.7778  1.0
  Bi  Bi1  4  0.1507  0.0000  0.3113  1.0
  Au  Au2  4  0.2096  0.0000  0.8235  1.0
]