data_[Pr4Pu4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pu  1.2800  1.7500  0.9675
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [9.3724]
_cell_length_b [9.3724]
_cell_length_c [4.0851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [PrPuSe]
_chemical_formula_sum '[Pr4 Pu4 Se4]'
_cell_volume [358.8446]
_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  0.2619  0.4539  0.5000  1
  Pu  Pu1  4  0.1189  0.1649  0.0000  1
  Se  Se2  4  0.1398  0.6556  0.0000  1
]