data_[Sc2Pa2Ti2N6]
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
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7795]
_cell_length_b [3.1775]
_cell_length_c [7.9458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7541]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScPaTiN3]
_chemical_formula_sum '[Sc2 Pa2 Ti2 N6]'
_cell_volume [170.3031]
_cell_formula_units_Z [2]
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  2  0.3638  0.2500  0.8698  1
  Pa  Pa1  2  0.1511  0.7500  0.1821  1
  Ti  Ti2  2  0.1399  0.7500  0.5830  1
  N  N3  2  0.1287  0.7500  0.8614  1
  N  N4  2  0.1660  0.2500  0.4255  1
  N  N5  2  0.4020  0.2500  0.1383  1
]