data_[Mg12Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.8405]
_cell_length_b [16.9694]
_cell_length_c [5.5895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [MgPb]
_chemical_formula_sum '[Mg12 Pb12]'
_cell_volume [648.8253]
_cell_formula_units_Z [12]
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  0.1384  0.1376  0.7500  1
  Mg  Mg1  4  0.3708  0.1988  0.2500  1
  Mg  Mg2  4  0.3849  0.6431  0.7500  1
  Pb  Pb3  4  0.1162  0.6984  0.2500  1
  Pb  Pb4  4  0.1298  0.0235  0.2500  1
  Pb  Pb5  4  0.3856  0.5349  0.2500  1
]