data_[Pr18Y6Se36]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.3801]
_cell_length_b [12.3801]
_cell_length_c [14.6707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr3YSe6]
_chemical_formula_sum '[Pr18 Y6 Se36]'
_cell_volume [1947.3049]
_cell_formula_units_Z [6]
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  18  0.0511  0.7798  0.7014  1.0
  Y  Y1  3  0.0000  0.0000  0.0000  1.0
  Y  Y2  3  0.0000  0.0000  0.5000  1.0
  Se  Se3  18  0.0206  0.8122  0.8986  1.0
  Se  Se4  18  0.0324  0.8396  0.3793  1.0
]