data_[Ca4Sn8Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2184]
_cell_length_b [5.0838]
_cell_length_c [8.0945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9753]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSn2Pb3]
_chemical_formula_sum '[Ca4 Sn8 Pb12]'
_cell_volume [748.6978]
_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
[
  Ca  Ca0  4  0.1495  0.0000  0.2584  1
  Sn  Sn1  4  0.0405  0.5000  0.1745  1
  Sn  Sn2  4  0.2281  0.0000  0.6343  1
  Pb  Pb3  4  0.0641  0.0000  0.8420  1
  Pb  Pb4  4  0.1121  0.5000  0.5688  1
  Pb  Pb5  4  0.1922  0.5000  0.9702  1
]