data_[Nb4Br4Cl4]
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 [Cm]
_cell_length_a [13.1388]
_cell_length_b [5.2716]
_cell_length_c [7.8261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbBrCl]
_chemical_formula_sum '[Nb4 Br4 Cl4]'
_cell_volume [445.9423]
_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  0.2101  0.2840  0.7886  1
  Br  Br1  2  0.2031  0.5000  0.4797  1
  Br  Br2  2  0.2179  0.0000  0.0792  1
  Cl  Cl3  2  0.0115  0.5000  0.6958  1
  Cl  Cl4  2  0.4118  0.5000  0.0613  1
]