data_[Ba1Si1Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Si  1.9000  1.1000  0.5400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8275]
_cell_length_b [4.6204]
_cell_length_c [5.1266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaSiAu2]
_chemical_formula_sum '[Ba1 Si1 Au2]'
_cell_volume [114.1389]
_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  0.4665  0.0000  0.4914  1.0
  Si  Si1  1  0.7879  0.5000  0.0549  1.0
  Au  Au2  1  0.2945  0.5000  0.9470  1.0
  Au  Au3  1  0.9511  0.0000  0.0067  1.0
]