data_[Ba12Mg4Pb12]
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 [C2/m]
_cell_length_a [12.9098]
_cell_length_b [5.3173]
_cell_length_c [17.0412]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.9153]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3MgPb3]
_chemical_formula_sum '[Ba12 Mg4 Pb12]'
_cell_volume [1092.7170]
_cell_formula_units_Z [4]
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  4  0.0259  0.5000  0.3822  1
  Ba  Ba1  4  0.0944  0.5000  0.9206  1
  Ba  Ba2  4  0.2408  0.5000  0.2275  1
  Mg  Mg3  4  0.2372  0.0000  0.4038  1
  Pb  Pb4  4  0.0405  0.0000  0.2359  1
  Pb  Pb5  4  0.1148  0.0000  0.0762  1
  Pb  Pb6  4  0.1350  0.0000  0.5424  1
]