data_[Nb3Br2Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.0995]
_cell_length_b [6.8506]
_cell_length_c [19.4220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb3(BrCl2)2]
_chemical_formula_sum '[Nb3 Br2 Cl4]'
_cell_volume [678.4952]
_cell_formula_units_Z [1]
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  0.0932  0.2993  0.4981  1
  Nb  Nb1  1  0.5356  0.5000  0.4507  1
  Br  Br2  1  0.0766  0.0000  0.4054  1
  Br  Br3  1  0.0796  0.5000  0.6132  1
  Cl  Cl4  2  0.5770  0.2488  0.5335  1
  Cl  Cl5  1  0.0718  0.0000  0.5820  1
  Cl  Cl6  1  0.1175  0.5000  0.3855  1
]