data_[Sc8Pa4Fe4N16]
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
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2118]
_cell_length_b [10.8986]
_cell_length_c [10.7832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc2PaFeN4]
_chemical_formula_sum '[Sc8 Pa4 Fe4 N16]'
_cell_volume [377.4563]
_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  8  0.0000  0.3704  0.5500  1
  Pa  Pa1  4  0.0000  0.1067  0.7500  1
  Fe  Fe2  4  0.0000  0.1516  0.2500  1
  N  N3  8  0.0000  0.2746  0.1267  1
  N  N4  4  0.0000  0.0000  0.0000  1
  N  N5  4  0.0000  0.4449  0.7500  1
]