data_[Nb4Mo12Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [14.3281]
_cell_length_b [8.5860]
_cell_length_c [17.0789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Nb(MoBr3)3]
_chemical_formula_sum '[Nb4 Mo12 Br36]'
_cell_volume [1989.3542]
_cell_formula_units_Z [4]
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  0.4292  0.4853  0.9131  1
  Mo  Mo1  4  0.2883  0.4628  0.9446  1
  Mo  Mo2  4  0.3747  0.0832  0.7882  1
  Mo  Mo3  4  0.4641  0.1271  0.3058  1
  Br  Br4  4  0.0180  0.2655  0.9559  1
  Br  Br5  4  0.1451  0.5708  0.3103  1
  Br  Br6  4  0.2010  0.0028  0.7442  1
  Br  Br7  4  0.2338  0.2851  0.4807  1
  Br  Br8  4  0.3385  0.3450  0.2750  1
  Br  Br9  4  0.3724  0.8211  0.4353  1
  Br  Br10  4  0.4057  0.0146  0.1532  1
  Br  Br11  4  0.4501  0.4723  0.0721  1
  Br  Br12  4  0.4892  0.3211  0.7995  1
]