data_[La8Pa4Ni4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pa  1.5000  1.8000  1.0400
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0323]
_cell_length_b [17.4148]
_cell_length_c [12.6654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2PaNiSe5]
_chemical_formula_sum '[La8 Pa4 Ni4 Se20]'
_cell_volume [889.3776]
_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
[
  La  La0  4  0.0000  0.1099  0.3476  1
  La  La1  4  0.0000  0.1198  0.6996  1
  Pa  Pa2  4  0.0000  0.1773  0.0205  1
  Ni  Ni3  4  0.0000  0.4338  0.4225  1
  Se  Se4  4  0.0000  0.0203  0.0136  1
  Se  Se5  4  0.0000  0.3061  0.3596  1
  Se  Se6  4  0.0000  0.3078  0.6838  1
  Se  Se7  4  0.0000  0.3430  0.0209  1
  Se  Se8  4  0.0000  0.4993  0.7559  1
]