data_BiAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   114.63
_cell_angle_beta   113.28
_cell_angle_gamma   100.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAu2
_chemical_formula_sum   'Bi1 Au2'
_cell_volume   77.54
_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  Bi2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.57  0.48  1.0
  Au  Au1  1  0.53  0.0  0.5  1.0

data_BiAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   100.84
_cell_angle_beta   113.28
_cell_angle_gamma   114.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiAu2
_chemical_formula_sum   'Bi1 Au2'
_cell_volume   77.54
_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  0.0  0.0  0.0  1.0
  Au  Au1  1  0.5  0.0  0.47  1.0
  Au  Au2  1  0.52  0.43  0.0  1.0

Bi Au Au
Bi Au Au 0 2 - o - 0 2 o o o 0 1 o o o 0 1 o - - 1 2 o + o 