data_[Ti10Sn2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.5386]
_cell_length_b [5.7713]
_cell_length_c [8.2927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti5SnN]
_chemical_formula_sum '[Ti10 Sn2 N2]'
_cell_volume [217.2135]
_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
[
  Ti  Ti0  8  0.0000  0.2477  0.1718  1.0
  Ti  Ti1  2  0.0000  0.5000  0.5000  1.0
  Sn  Sn2  2  0.0000  0.0000  0.5000  1.0
  N  N3  2  0.0000  0.0000  0.0000  1.0
]