data_[Pa8Ti4Fe4N20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.2302]
_cell_length_b [12.7927]
_cell_length_c [10.0393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pa2TiFeN5]
_chemical_formula_sum '[Pa8 Ti4 Fe4 N20]'
_cell_volume [414.8599]
_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
[
  Pa  Pa0  4  0.0000  0.1053  0.6784  1
  Pa  Pa1  4  0.0000  0.1460  0.3073  1
  Ti  Ti2  4  0.0000  0.1962  0.0078  1
  Fe  Fe3  4  0.0000  0.4687  0.4564  1
  N  N4  4  0.0000  0.0522  0.0673  1
  N  N5  4  0.0000  0.2810  0.6605  1
  N  N6  4  0.0000  0.3228  0.3737  1
  N  N7  4  0.0000  0.3673  0.9965  1
  N  N8  4  0.0000  0.4881  0.7761  1
]