data_[Ca2In6Pb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.9158]
_cell_length_b [4.9712]
_cell_length_c [11.1407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7293]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(InPb2)3]
_chemical_formula_sum '[Ca2 In6 Pb12]'
_cell_volume [603.2633]
_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
[
  Ca  Ca0  2  0.0584  0.2500  0.3883  1
  In  In1  2  0.2530  0.2500  0.9935  1
  In  In2  2  0.3451  0.7500  0.7989  1
  In  In3  2  0.4454  0.2500  0.5952  1
  Pb  Pb4  2  0.0495  0.7500  0.9063  1
  Pb  Pb5  2  0.1501  0.2500  0.6991  1
  Pb  Pb6  2  0.1582  0.7500  0.1967  1
  Pb  Pb7  2  0.2477  0.7500  0.5089  1
  Pb  Pb8  2  0.3591  0.2500  0.2986  1
  Pb  Pb9  2  0.4510  0.7500  0.1016  1
]