data_[Ca3Bi21Pb36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.9155]
_cell_length_b [15.9155]
_cell_length_c [9.1207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaBi7Pb12]
_chemical_formula_sum '[Ca3 Bi21 Pb36]'
_cell_volume [2000.7720]
_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  1.0
  Bi  Bi1  18  0.0011  0.1812  0.1852  1.0
  Bi  Bi2  3  0.0000  0.0000  0.5000  1.0
  Pb  Pb3  18  0.0186  0.2495  0.8385  1.0
  Pb  Pb4  18  0.0856  0.5607  0.1622  1.0
]