data_[Hf4Nb2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Nb  1.6000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2085]
_cell_length_b [6.4012]
_cell_length_c [9.2259]
_cell_angle_alpha [109.3607]
_cell_angle_beta [95.9080]
_cell_angle_gamma [96.0790]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hf2NbCl]
_chemical_formula_sum '[Hf4 Nb2 Cl2]'
_cell_volume [175.8281]
_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
[
  Hf  Hf0  2  0.3098  0.3778  0.2454  1
  Hf  Hf1  2  0.4313  0.9143  0.3067  1
  Nb  Nb2  2  0.0706  0.2845  0.5080  1
  Cl  Cl3  2  0.2763  0.7450  0.9959  1
]