data_[Ba6Tl3Ag3]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.0567]
_cell_length_b [5.0567]
_cell_length_c [24.7255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2TlAg]
_chemical_formula_sum '[Ba6 Tl3 Ag3]'
_cell_volume [547.5409]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7898  1.0
  Ba  Ba1  3  0.0000  0.0000  0.9604  1.0
  Tl  Tl2  3  0.0000  0.0000  0.5416  1.0
  Ag  Ag3  3  0.0000  0.0000  0.2082  1.0
]