data_[Ba5Al5Tl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.1084]
_cell_length_b [6.1084]
_cell_length_c [11.4089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba5Al5Tl]
_chemical_formula_sum '[Ba5 Al5 Tl1]'
_cell_volume [368.6622]
_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  2  0.3333  0.6667  0.6676  1.0
  Ba  Ba1  2  0.6667  0.3333  0.7927  1.0
  Ba  Ba2  1  0.0000  0.0000  0.0000  1.0
  Al  Al3  3  0.3543  0.1772  0.5000  1.0
  Al  Al4  2  0.0000  0.0000  0.3236  1.0
  Tl  Tl5  1  0.3333  0.6667  0.0000  1.0
]