data_[Mg6Pb6]
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 [Cm]
_cell_length_a [11.5738]
_cell_length_b [3.5172]
_cell_length_c [8.4400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgPb]
_chemical_formula_sum '[Mg6 Pb6]'
_cell_volume [323.1110]
_cell_formula_units_Z [6]
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  2  0.0195  0.0000  0.0074  1.0
  Mg  Mg1  2  0.3174  0.0000  0.6764  1.0
  Mg  Mg2  2  0.3925  0.0000  0.2638  1.0
  Pb  Pb3  2  0.0234  0.0000  0.6047  1.0
  Pb  Pb4  2  0.1767  0.5000  0.3367  1.0
  Pb  Pb5  2  0.2372  0.5000  0.9443  1.0
]