data_[Bi12P3Pd45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5994]
_cell_length_b [4.5994]
_cell_length_c [56.7791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi4PPd15]
_chemical_formula_sum '[Bi12 P3 Pd45]'
_cell_volume [1040.2222]
_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
[
  Bi  Bi0  6  0.0000  0.0000  0.2003  1.0
  Bi  Bi1  6  0.0000  0.0000  0.3985  1.0
  P  P2  3  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  6  0.0000  0.0000  0.0419  1.0
  Pd  Pd4  6  0.0000  0.0000  0.0976  1.0
  Pd  Pd5  6  0.0000  0.0000  0.1494  1.0
  Pd  Pd6  6  0.0000  0.0000  0.2500  1.0
  Pd  Pd7  6  0.0000  0.0000  0.2993  1.0
  Pd  Pd8  6  0.0000  0.0000  0.3462  1.0
  Pd  Pd9  6  0.0000  0.0000  0.4494  1.0
  Pd  Pd10  3  -0.0000  -0.0000  0.5000  1.0
]