data_[Nb2Fe4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0404]
_cell_length_b [7.9245]
_cell_length_c [5.9788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1512]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb(FeCl4)2]
_chemical_formula_sum '[Nb2 Fe4 Cl16]'
_cell_volume [665.2213]
_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  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  4  0.1519  0.0000  0.3654  1.0
  Cl  Cl2  8  0.0747  0.2300  0.2243  1.0
  Cl  Cl3  4  0.1400  0.0000  0.7513  1.0
  Cl  Cl4  4  0.1970  0.5000  0.7070  1.0
]