data_BaY2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Au
_chemical_formula_sum   'Ba1 Y2 Au1'
_cell_volume   117.35
_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
  Y  Y2  1  0.85  0.94  0.05  1.0
  Y  Y3  1  0.85  0.06  0.05  1.0
  Au  Au0  1  0.7  0.0  0.0  1.0

data_BaY2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   92.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaY2Au
_chemical_formula_sum   'Ba1 Y2 Au1'
_cell_volume   117.35
_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  0.0  0.0  1.0
  Y  Y1  1  0.05  0.85  0.06  1.0
  Y  Y2  1  0.05  0.85  0.94  1.0
  Au  Au3  1  -0.0  0.7  0.0  1.0

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