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 [P1]
_cell_length_a [3.5457]
_cell_length_b [7.5179]
_cell_length_c [19.5961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [101.9977]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NbICl]
_chemical_formula_sum '[Nb2 I2 Cl2]'
_cell_volume [510.9428]
_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  0.2042  0.4658  0.4481  1
  Nb  Nb1  1  0.7578  0.3975  0.5553  1
  I  I2  1  0.3967  0.6899  0.5660  1
  I  I3  1  0.8416  0.7088  0.3755  1
  Cl  Cl4  1  0.1303  0.1810  0.6100  1
  Cl  Cl5  1  0.5825  0.2187  0.4451  1
]