data_[Ca12Bi12Pd8]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6457]
_cell_length_b [16.3760]
_cell_length_c [6.1236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3Bi3Pd2]
_chemical_formula_sum '[Ca12 Bi12 Pd8]'
_cell_volume [866.9898]
_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  8  0.0353  0.6121  0.6222  1
  Ca  Ca1  4  0.1726  0.7500  0.1326  1
  Bi  Bi2  8  0.1974  0.5358  0.1156  1
  Bi  Bi3  4  0.1809  0.2500  0.1246  1
  Pd  Pd4  8  0.0850  0.1148  0.8806  1
]