data_[Pr12Sm4Ru8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.6694]
_cell_length_b [4.3451]
_cell_length_c [11.1702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.0356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3SmRu2]
_chemical_formula_sum '[Pr12 Sm4 Ru8]'
_cell_volume [720.6533]
_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
[
  Pr  Pr0  4  0.0528  0.0000  0.2222  1.0
  Pr  Pr1  4  0.1673  0.5000  0.0269  1.0
  Pr  Pr2  4  0.2132  0.0000  0.5962  1.0
  Sm  Sm3  4  0.0732  0.5000  0.6655  1.0
  Ru  Ru4  4  0.1170  0.5000  0.4190  1.0
  Ru  Ru5  4  0.1375  0.0000  0.8410  1.0
]