data_[Ca4Pd4Pb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.8552]
_cell_length_b [4.4777]
_cell_length_c [8.0792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Pd2Pb3]
_chemical_formula_sum '[Ca4 Pd4 Pb6]'
_cell_volume [365.0695]
_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  4  0.1491  0.0000  0.8031  1.0
  Pd  Pd1  4  0.1457  0.0000  0.2168  1.0
  Pb  Pb2  4  0.1293  0.5000  0.4469  1.0
  Pb  Pb3  2  0.0000  0.5000  0.0000  1.0
]