data_[Ca9Pd24Pb3]
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 [R3m]
_cell_length_a [5.4744]
_cell_length_b [5.4744]
_cell_length_c [26.7431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Pd8Pb]
_chemical_formula_sum '[Ca9 Pd24 Pb3]'
_cell_volume [694.0815]
_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  0.3755  1.0
  Ca  Ca1  3  0.0000  0.0000  0.5022  1.0
  Ca  Ca2  3  0.0000  0.0000  0.9975  1.0
  Pd  Pd3  9  0.0001  0.5001  0.4375  1.0
  Pd  Pd4  9  0.1668  0.3335  0.2711  1.0
  Pd  Pd5  3  0.0000  0.0000  0.1876  1.0
  Pd  Pd6  3  0.0000  0.0000  0.6878  1.0
  Pb  Pb7  3  0.0000  0.0000  0.8734  1.0
]