data_[Ti24Se4N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0524]
_cell_length_b [9.8812]
_cell_length_c [5.9762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6004]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti6SeN2]
_chemical_formula_sum '[Ti24 Se4 N8]'
_cell_volume [539.7346]
_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
[
  Ti  Ti0  8  0.1055  0.3993  0.0015  1
  Ti  Ti1  8  0.1216  0.2572  0.4829  1
  Ti  Ti2  8  0.1571  0.0565  0.1842  1
  Se  Se3  4  0.0000  0.1352  0.7500  1
  N  N4  8  0.1224  0.4239  0.6772  1
]