data_Ba3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   148.16
_cell_angle_beta   61.06
_cell_angle_gamma   129.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Au
_chemical_formula_sum   'Ba3 Au1'
_cell_volume   193.64
_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  0.66  1.0
  Ba  Ba2  1  0.15  0.72  0.69  1.0
  Ba  Ba3  1  0.15  0.28  0.69  1.0
  Au  Au0  1  0.0  0.74  0.11  1.0

data_Ba3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   6.69
_cell_length_c   7.83
_cell_angle_alpha   115.32
_cell_angle_beta   105.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Au
_chemical_formula_sum   'Ba3 Au1'
_cell_volume   193.64
_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  Ba0  1  0.0  0.34  0.34  1.0
  Ba  Ba1  1  0.13  0.59  0.44  1.0
  Ba  Ba2  1  0.57  0.03  0.88  1.0
  Au  Au3  1  0.74  0.63  0.63  1.0

Ba Ba Ba Au