data_[Sm16Pd4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Pd  2.2000  1.4000  0.8462
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.8935]
_cell_length_b [13.1149]
_cell_length_c [6.8699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6484]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Sm4PdRu2]
_chemical_formula_sum '[Sm16 Pd4 Ru8]'
_cell_volume [674.6802]
_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
[
  Sm  Sm0  4  0.0460  0.3080  0.2528  1.0
  Sm  Sm1  4  0.2108  0.3060  0.8717  1.0
  Sm  Sm2  4  0.3079  0.0774  0.1734  1.0
  Sm  Sm3  4  0.4068  0.4707  0.6346  1.0
  Ru  Ru4  4  0.0917  0.4930  0.6124  1.0
  Pd  Pd5  4  0.1425  0.1247  0.6059  1.0
  Ru  Ru6  4  0.4207  0.3200  0.3490  1.0
]