data_[Li4Mg12Tl24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.8962]
_cell_length_b [17.5070]
_cell_length_c [6.1208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Li(MgTl2)3]
_chemical_formula_sum '[Li4 Mg12 Tl24]'
_cell_volume [1060.4550]
_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
[
  Li  Li0  4  0.0000  0.1424  0.5548  1.0
  Mg  Mg1  8  0.1764  0.8852  0.5348  1.0
  Mg  Mg2  4  0.0000  0.4235  0.6070  1.0
  Tl  Tl3  8  0.1667  0.2653  0.7793  1.0
  Tl  Tl4  8  0.1914  0.5675  0.5682  1.0
  Tl  Tl5  4  0.0000  0.0028  0.2950  1.0
  Tl  Tl6  4  0.0000  0.2818  0.2638  1.0
]