data_[Sc4Pa4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4142]
_cell_length_b [3.8443]
_cell_length_c [14.4997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScPaSe3]
_chemical_formula_sum '[Sc4 Pa4 Se12]'
_cell_volume [469.0120]
_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
[
  Sc  Sc0  4  0.1811  0.7500  0.5395  1
  Pa  Pa1  4  0.1422  0.2500  0.7998  1
  Se  Se2  4  0.0026  0.7500  0.3841  1
  Se  Se3  4  0.1480  0.2500  0.2022  1
  Se  Se4  4  0.1577  0.7500  0.9496  1
]