data_BaSn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.45
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn2Au
_chemical_formula_sum   'Ba1 Sn2 Au1'
_cell_volume   125.98
_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  0.76  0.0  0.44  1.0
  Sn  Sn2  1  0.8  0.22  0.64  1.0
  Sn  Sn3  1  0.03  0.0  0.43  1.0
  Au  Au0  1  0.93  0.22  0.19  1.0

data_BaSn2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.45
_cell_length_c   6.77
_cell_angle_alpha   90.0
_cell_angle_beta   107.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn2Au
_chemical_formula_sum   'Ba1 Sn2 Au1'
_cell_volume   125.98
_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  0.76  0.0  0.44  1.0
  Sn  Sn1  1  0.03  0.0  0.43  1.0
  Sn  Sn2  1  0.8  0.22  0.64  1.0
  Au  Au3  1  0.93  0.22  0.19  1.0

Ba Sn Sn Au
Ba Sn Sn Au 0 2 + o o 0 1 o o o 2 3 - o o 