data_[Ti6S3N3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1489]
_cell_length_b [3.1489]
_cell_length_c [17.0358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti2SN]
_chemical_formula_sum '[Ti6 S3 N3]'
_cell_volume [146.2927]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7323  1.0
  Ti  Ti1  3  0.0000  0.0000  0.9351  1.0
  S  S2  3  0.0000  0.0000  0.5011  1.0
  N  N3  3  0.0000  0.0000  0.3315  1.0
]