data_BiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   145.13
_cell_angle_beta   131.67
_cell_angle_gamma   60.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAu
_chemical_formula_sum   'Bi2 Au2'
_cell_volume   97.79
_cell_formula_units_Z   2
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  Bi2  1  0.0  0.77  0.17  1.0
  Bi  Bi3  1  0.84  0.74  0.12  1.0
  Au  Au0  1  0.84  0.26  0.5  1.0
  Au  Au1  1  0.0  0.26  0.79  1.0

data_BiAu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.68
_cell_length_b   5.03
_cell_length_c   6.14
_cell_angle_alpha   114.16
_cell_angle_beta   107.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BiAu
_chemical_formula_sum   'Bi2 Au2'
_cell_volume   97.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.99  0.07  1.0
  Au  Au1  2  0.5  0.15  0.07  1.0

Bi Bi Au Au