data_[Ti2Nb4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0949]
_cell_length_b [6.8628]
_cell_length_c [7.3411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1532]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti(NbCl4)2]
_chemical_formula_sum '[Ti2 Nb4 Cl16]'
_cell_volume [647.2680]
_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  2  0.0000  0.0000  0.0000  1
  Nb  Nb1  4  0.2269  0.0000  0.1633  1
  Cl  Cl2  8  0.1301  0.2504  0.9474  1
  Cl  Cl3  4  0.0792  0.0000  0.3253  1
  Cl  Cl4  4  0.1630  0.5000  0.5440  1
]