data_[Ca3Mg36Pb18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.8008]
_cell_length_b [13.8008]
_cell_length_c [9.6163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(Mg2Pb)6]
_chemical_formula_sum '[Ca3 Mg36 Pb18]'
_cell_volume [1586.1745]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0000  1
  Mg  Mg1  18  0.0000  0.3905  0.5000  1
  Mg  Mg2  18  0.0768  0.1536  0.3282  1
  Pb  Pb3  18  0.0175  0.5087  0.2339  1
]