data_[Sm6Ti4N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8992]
_cell_length_b [3.8992]
_cell_length_c [19.8652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sm3(TiN3)2]
_chemical_formula_sum '[Sm6 Ti4 N12]'
_cell_volume [302.0316]
_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
[
  Sm  Sm0  4  0.0000  0.0000  0.1823  1.0
  Sm  Sm1  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti2  4  0.0000  0.0000  0.3965  1.0
  N  N3  8  0.0000  0.5000  0.0824  1.0
  N  N4  4  0.0000  0.0000  0.3010  1.0
]