data_[Pr4Y12Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8731]
_cell_length_b [8.5711]
_cell_length_c [8.2420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.0131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrY3Ru]
_chemical_formula_sum '[Pr4 Y12 Ru4]'
_cell_volume [613.2974]
_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  0.0524  0.0000  0.3396  1.0
  Y  Y1  8  0.2462  0.3003  0.7932  1.0
  Y  Y2  4  0.0539  0.5000  0.2549  1.0
  Ru  Ru3  4  0.2476  0.5000  0.1087  1.0
]