data_[Bi36Te3Pd21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.1043]
_cell_length_b [13.1043]
_cell_length_c [10.8194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Bi12TePd7]
_chemical_formula_sum '[Bi36 Te3 Pd21]'
_cell_volume [1609.0156]
_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  18  0.0353  0.5826  0.6421  1
  Bi  Bi1  18  0.0420  0.2010  0.3667  1
  Te  Te2  3  0.0000  0.0000  0.0000  1
  Pd  Pd3  18  0.0343  0.1457  0.8067  1
  Pd  Pd4  3  0.0000  0.0000  0.5000  1
]