data_[Mg20Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4557]
_cell_length_b [14.3951]
_cell_length_c [6.2366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Mg5Tl2]
_chemical_formula_sum '[Mg20 Tl8]'
_cell_volume [669.3463]
_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
[
  Mg  Mg0  8  0.0000  0.2658  0.2500  1.0
  Mg  Mg1  8  0.1594  0.9155  0.5000  1.0
  Mg  Mg2  4  0.0000  0.5000  0.2500  1.0
  Tl  Tl3  8  0.2342  0.1229  0.5000  1.0
]