data_[Mg6Al1Tl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.3179]
_cell_length_b [3.3179]
_cell_length_c [25.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg6AlTl3]
_chemical_formula_sum '[Mg6 Al1 Tl3]'
_cell_volume [240.1086]
_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
[
  Mg  Mg0  2  0.3333  0.6667  0.1020  1
  Mg  Mg1  2  0.3333  0.6667  0.4074  1
  Mg  Mg2  2  0.3333  0.6667  0.7973  1
  Al  Al3  1  0.0000  0.0000  0.5000  1
  Tl  Tl4  2  0.0000  0.0000  0.3054  1
  Tl  Tl5  1  0.0000  0.0000  0.0000  1
]