data_[Ti3N1Cl7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  N  3.0400  0.6500  0.6300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.8593]
_cell_length_b [6.8593]
_cell_length_c [6.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ti3NCl7]
_chemical_formula_sum '[Ti3 N1 Cl7]'
_cell_volume [264.8551]
_cell_formula_units_Z [1]
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  0.0392  0.5196  0.7661  1
  N  N1  1  0.3333  0.6667  0.6414  1
  Cl  Cl2  3  0.1693  0.3385  0.9991  1
  Cl  Cl3  3  0.3410  0.1705  0.5648  1
  Cl  Cl4  1  0.6667  0.3333  0.9839  1
]