data_[Mg9Tl9Pb3]
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 [R3m]
_cell_length_a [10.3422]
_cell_length_b [10.3422]
_cell_length_c [6.2827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg3Tl3Pb]
_chemical_formula_sum '[Mg9 Tl9 Pb3]'
_cell_volume [581.9723]
_cell_formula_units_Z [3]
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  9  0.0006  0.5003  0.5420  1.0
  Tl  Tl1  9  0.0103  0.5051  0.0473  1.0
  Pb  Pb2  3  0.0000  0.0000  0.0315  1.0
]