data_[Pr4Pa4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.6133]
_cell_length_b [16.1664]
_cell_length_c [5.8702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [PrPaSe3]
_chemical_formula_sum '[Pr4 Pa4 Se12]'
_cell_volume [532.6995]
_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  0.3742  0.0000  1
  Pa  Pa1  4  0.0000  0.1552  0.5000  1
  Se  Se2  4  0.0000  0.0000  0.2474  1
  Se  Se3  4  0.0000  0.1910  0.0000  1
  Se  Se4  4  0.0000  0.3431  0.5000  1
]