data_[Ba4Tl4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8927]
_cell_length_b [4.6970]
_cell_length_c [8.3182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTlAu]
_chemical_formula_sum '[Ba4 Tl4 Au4]'
_cell_volume [384.1377]
_cell_formula_units_Z [4]
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  4  0.0622  0.0000  0.3124  1.0
  Tl  Tl1  4  0.1849  0.5000  0.0958  1.0
  Au  Au2  4  0.1409  0.5000  0.6774  1.0
]