data_BiAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   4.6
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAu3
_chemical_formula_sum   'Bi1 Au3'
_cell_volume   85.66
_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  Bi3  1  0.81  0.3  0.77  1.0
  Au  Au0  1  0.81  0.0  0.94  1.0
  Au  Au1  1  0.0  0.0  0.6  1.0
  Au  Au2  1  0.0  0.3  0.41  1.0

data_BiAu3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.6
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAu3
_chemical_formula_sum   'Bi1 Au3'
_cell_volume   85.66
_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  1  0.81  0.3  0.77  1.0
  Au  Au1  1  0.0  0.0  0.6  1.0
  Au  Au2  1  0.0  0.3  0.41  1.0
  Au  Au3  1  0.81  0.0  0.94  1.0

Bi Au Au Au
Bi Au Au Au 0 2 + o o 0 1 o o o 0 3 + o o 1 2 + o o 2 3 o o o 