data_[Nb4Br12Cl4]
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 [C2/m]
_cell_length_a [12.9564]
_cell_length_b [7.1409]
_cell_length_c [8.9095]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.0309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbBr3Cl]
_chemical_formula_sum '[Nb4 Br12 Cl4]'
_cell_volume [621.8268]
_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  0.0000  0.2145  0.5000  1
  Br  Br1  8  0.0242  0.2455  0.7988  1
  Br  Br2  4  0.1829  0.5000  0.6555  1
  Cl  Cl3  4  0.1953  0.0000  0.6659  1
]