data_BaBi2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   140.02
_cell_angle_beta   140.02
_cell_angle_gamma   57.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBi2Au
_chemical_formula_sum   'Ba1 Bi2 Au1'
_cell_volume   129.72
_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
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.33  0.0  0.98  1.0
  Bi  Bi3  1  0.0  0.33  0.98  1.0
  Au  Au0  1  0.0  0.0  0.97  1.0

data_BaBi2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   118.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaBi2Au
_chemical_formula_sum   'Ba2 Bi4 Au2'
_cell_volume   259.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  4  0.17  0.17  0.35  1.0
  Au  Au2  2  0.0  0.0  0.03  1.0

Ba Bi Bi Au
Ba Bi Bi Au 0 3 o o - 0 1 o o - 0 2 o o - 1 3 o o o 1 2 o o o 2 3 o o o 