data_[Sm4Fe4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Fe  1.8300  1.4000  0.8525
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.4344]
_cell_length_b [13.3875]
_cell_length_c [3.3644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [SmFeN3]
_chemical_formula_sum '[Sm4 Fe4 N12]'
_cell_volume [244.7711]
_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
[
  Sm  Sm0  4  0.0000  0.3405  0.0000  1.0
  Fe  Fe1  4  0.0000  0.1489  0.5000  1.0
  N  N2  8  0.2336  0.0452  0.5000  1.0
  N  N3  4  0.2500  0.2500  0.5000  1.0
]