data_[Tm6Pd39]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.3416]
_cell_length_b [7.3416]
_cell_length_c [20.0177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm2Pd13]
_chemical_formula_sum '[Tm6 Pd39]'
_cell_volume [934.3772]
_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
[
  Tm  Tm0  6  0.0000  0.0000  0.2590  1
  Pd  Pd1  18  0.0835  0.5418  0.0599  1
  Pd  Pd2  18  0.0865  0.5433  0.8043  1
  Pd  Pd3  3  -0.0000  -0.0000  0.5000  1
]