data_[Ba2Mg8Pb16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [11.1037]
_cell_length_b [11.1037]
_cell_length_c [6.4749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ba(MgPb2)4]
_chemical_formula_sum '[Ba2 Mg8 Pb16]'
_cell_volume [798.3062]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1.0
  Mg  Mg1  8  0.2500  0.2500  0.2500  1.0
  Pb  Pb2  8  0.0000  0.2183  0.5000  1.0
  Pb  Pb3  8  0.0000  0.3457  0.0000  1.0
]