data_[Ba1Au1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Au  2.5400  1.3500  1.0700
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0515]
_cell_length_b [6.5178]
_cell_length_c [6.6608]
_cell_angle_alpha [97.7944]
_cell_angle_beta [104.1864]
_cell_angle_gamma [106.8488]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaAuCl6]
_chemical_formula_sum '[Ba1 Au1 Cl6]'
_cell_volume [237.6497]
_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  0.0000  0.5000  0.5000  1.0
  Au  Au1  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  2  0.1745  0.1536  0.7531  1.0
  Cl  Cl3  2  0.2184  0.7567  0.0010  1.0
  Cl  Cl4  2  0.3679  0.3165  0.3351  1.0
]