data_BaAsAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   128.39
_cell_angle_beta   110.1
_cell_angle_gamma   92.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsAu2
_chemical_formula_sum   'Ba1 As1 Au2'
_cell_volume   111.0
_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  0.36  0.0  0.71  1.0
  As  As0  1  0.0  0.0  0.26  1.0
  Au  Au1  1  0.36  0.0  0.23  1.0
  Au  Au2  1  0.0  0.0  0.1  1.0

data_BaAsAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.73
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   69.9
_cell_angle_beta   64.19
_cell_angle_gamma   64.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAsAu2
_chemical_formula_sum   'Ba1 As1 Au2'
_cell_volume   111.0
_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  0.64  0.71  1.0
  As  As1  1  0.0  0.0  0.26  1.0
  Au  Au2  1  0.0  0.0  0.1  1.0
  Au  Au3  1  0.0  0.64  0.23  1.0

Ba As Au Au
Ba As Au Au 0 1 o o o 0 2 o o o 0 2 o o + 1 3 o o o 1 2 o o o 2 3 o o o 