data_[Mg12Tl24Pb4]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [9.8780]
_cell_length_b [14.8333]
_cell_length_c [7.8270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mg3Tl6Pb]
_chemical_formula_sum '[Mg12 Tl24 Pb4]'
_cell_volume [1146.8459]
_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  0.1686  0.1231  0.9651  1.0
  Mg  Mg1  4  0.0000  0.3860  0.4973  1.0
  Tl  Tl2  8  0.1761  0.4638  0.1572  1.0
  Tl  Tl3  8  0.2009  0.3240  0.8312  1.0
  Tl  Tl4  4  0.0000  0.0323  0.3008  1.0
  Tl  Tl5  4  0.0000  0.2686  0.1739  1.0
  Pb  Pb6  4  0.0000  0.1780  0.6063  1.0
]