data_[Nb2In2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [5.2225]
_cell_length_b [14.7314]
_cell_length_c [18.5175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [NbInCl3]
_chemical_formula_sum '[Nb2 In2 Cl6]'
_cell_volume [1424.6539]
_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  2  0.0000  0.0000  0.5014  1
  In  In1  2  0.0000  0.5000  0.4348  1
  Cl  Cl2  4  0.0000  0.1533  0.4695  1
  Cl  Cl3  2  0.0000  0.0000  0.6248  1
]