data_[Nb24I42Br2]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pcc2]
_cell_length_a [11.7137]
_cell_length_b [15.5219]
_cell_length_c [13.8618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [27]
_chemical_formula_structural [Nb12I21Br]
_chemical_formula_sum '[Nb24 I42 Br2]'
_cell_volume [2520.3379]
_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  4  0.1203  0.2992  0.9204  1
  Nb  Nb1  4  0.1492  0.1421  0.0205  1
  Nb  Nb2  4  0.1815  0.2988  0.1210  1
  Nb  Nb3  4  0.3155  0.1964  0.8777  1
  Nb  Nb4  4  0.3461  0.3525  0.9771  1
  Nb  Nb5  4  0.3753  0.1961  0.0787  1
  I  I6  4  0.0460  0.2509  0.5635  1
  I  I7  4  0.0754  0.3690  0.3026  1
  I  I8  4  0.0933  0.1363  0.8186  1
  I  I9  4  0.1560  0.4628  0.0218  1
  I  I10  4  0.2165  0.1358  0.2214  1
  I  I11  4  0.2777  0.3584  0.7761  1
  I  I12  4  0.3406  0.0326  0.9769  1
  I  I13  4  0.4042  0.3598  0.1785  1
  I  I14  4  0.4275  0.1287  0.6973  1
  I  I15  4  0.4576  0.2439  0.4364  1
  I  I16  2  0.5000  0.5000  0.4275  1
  Br  Br17  2  0.0000  0.0000  0.0574  1
]