data_[Mg21Tl3Pb36]
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 [R-3]
_cell_length_a [14.4517]
_cell_length_b [14.4517]
_cell_length_c [9.5076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg7TlPb12]
_chemical_formula_sum '[Mg21 Tl3 Pb36]'
_cell_volume [1719.6547]
_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  18  0.0029  0.8618  0.7485  1.0
  Mg  Mg1  3  0.0000  0.0000  0.5000  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0000  1.0
  Pb  Pb3  18  0.0288  0.7920  0.4206  1.0
  Pb  Pb4  18  0.0669  0.4691  0.6255  1.0
]