data_BaAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   6.08
_cell_angle_alpha   110.96
_cell_angle_beta   110.96
_cell_angle_gamma   57.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsAu2
_chemical_formula_sum   'Ba1 As1 Au2'
_cell_volume   106.82
_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  Ba3  1  0.01  0.0  0.8  1.0
  As  As0  1  0.22  0.0  0.98  1.0
  Au  Au1  1  0.94  0.0  0.33  1.0
  Au  Au2  1  0.7  0.0  0.77  1.0

data_BaAsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.57
_cell_length_b   4.79
_cell_length_c   6.08
_cell_angle_alpha   110.96
_cell_angle_beta   90.0
_cell_angle_gamma   118.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsAu2
_chemical_formula_sum   'Ba1 As1 Au2'
_cell_volume   106.82
_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  0.99  0.2  1.0
  As  As1  1  0.0  0.78  0.02  1.0
  Au  Au2  1  0.0  0.06  0.67  1.0
  Au  Au3  1  0.0  0.3  0.23  1.0

Ba As Au Au