data_[Mg12Tl20]
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 [C2/m]
_cell_length_a [6.1955]
_cell_length_b [16.8061]
_cell_length_c [8.8216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1521]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg3Tl5]
_chemical_formula_sum '[Mg12 Tl20]'
_cell_volume [872.8114]
_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  4  0.0000  0.2517  0.5000  1.0
  Mg  Mg1  4  0.0000  0.3283  0.0000  1.0
  Mg  Mg2  4  0.1991  0.0000  0.3428  1.0
  Tl  Tl3  8  0.1079  0.1724  0.2011  1.0
  Tl  Tl4  8  0.1808  0.3991  0.3462  1.0
  Tl  Tl5  4  0.2445  0.0000  0.9875  1.0
]