data_BaAgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   126.39
_cell_angle_beta   113.52
_cell_angle_gamma   90.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgAu2
_chemical_formula_sum   'Ba1 Ag1 Au2'
_cell_volume   110.32
_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  0.0  0.0  0.81  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.44  0.0  0.49  1.0
  Au  Au2  1  0.0  0.97  0.32  1.0

data_BaAgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.88
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   66.48
_cell_angle_beta   63.19
_cell_angle_gamma   63.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgAu2
_chemical_formula_sum   'Ba1 Ag1 Au2'
_cell_volume   110.32
_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  0.81  1.0
  Ag  Ag1  1  0.0  0.0  0.0  1.0
  Au  Au2  1  0.0  0.56  0.49  1.0
  Au  Au3  1  0.97  -0.0  0.36  1.0

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