data_[Nb2I2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.2959]
_cell_length_b [3.6406]
_cell_length_c [18.9393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbICl]
_chemical_formula_sum '[Nb2 I2 Cl2]'
_cell_volume [434.1029]
_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
[
  Nb  Nb0  1  0.4190  0.0000  0.5006  1
  Nb  Nb1  1  0.7609  0.5000  0.4877  1
  I  I2  1  0.0172  0.0000  0.5807  1
  I  I3  1  0.5168  0.5000  0.6073  1
  Cl  Cl4  1  0.1594  0.5000  0.4244  1
  Cl  Cl5  1  0.6674  0.0000  0.3993  1
]