data_[Sc4Fe4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6889]
_cell_length_b [3.3257]
_cell_length_c [7.2994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScFeN3]
_chemical_formula_sum '[Sc4 Fe4 N12]'
_cell_volume [246.6098]
_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  0.1728  0.0000  0.8163  1
  Fe  Fe1  4  0.0478  0.5000  0.1672  1
  N  N2  4  0.1133  0.5000  0.4118  1
  N  N3  4  0.1322  0.5000  0.9790  1
  N  N4  4  0.1504  0.5000  0.5829  1
]