data_[Pr8Sn20Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5272]
_cell_length_b [26.8693]
_cell_length_c [7.2856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2Sn5Ru3]
_chemical_formula_sum '[Pr8 Sn20 Ru12]'
_cell_volume [886.2402]
_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  0.0000  0.1737  0.2669  1
  Pr  Pr1  4  0.0000  0.4773  0.2447  1
  Sn  Sn2  4  0.0000  0.0503  0.4149  1
  Sn  Sn3  4  0.0000  0.1229  0.7530  1
  Sn  Sn4  4  0.0000  0.2900  0.4820  1
  Sn  Sn5  4  0.0000  0.2933  0.0611  1
  Sn  Sn6  4  0.0000  0.4032  0.6156  1
  Ru  Ru7  4  0.0000  0.0500  0.0298  1
  Ru  Ru8  4  0.0000  0.2239  0.7730  1
  Ru  Ru9  4  0.0000  0.3935  0.9941  1
]