data_[Bi12Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8577]
_cell_length_b [10.5495]
_cell_length_c [14.5509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Bi3Pd4]
_chemical_formula_sum '[Bi12 Pd16]'
_cell_volume [592.1750]
_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
[
  Bi  Bi0  8  0.0000  0.1567  0.0989  1
  Bi  Bi1  4  0.0000  0.4259  0.2500  1
  Pd  Pd2  8  0.0000  0.1300  0.6010  1
  Pd  Pd3  4  0.0000  0.3019  0.7500  1
  Pd  Pd4  4  0.0000  0.5000  0.0000  1
]