data_[Pr4Sm8Ti4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [Cmcm]
_cell_length_a [3.4856]
_cell_length_b [12.0363]
_cell_length_c [12.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PrSm2TiN4]
_chemical_formula_sum '[Pr4 Sm8 Ti4 N16]'
_cell_volume [510.6162]
_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
[
  Pr  Pr0  4  0.0000  0.0978  0.7500  1
  Sm  Sm1  8  0.0000  0.3697  0.5396  1
  Ti  Ti2  4  0.0000  0.1673  0.2500  1
  N  N3  8  0.0000  0.2649  0.1287  1
  N  N4  4  0.0000  0.0000  0.0000  1
  N  N5  4  0.0000  0.4255  0.7500  1
]