data_[Hf1Nb1C1I1]
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
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.2555]
_cell_length_b [3.4093]
_cell_length_c [6.5693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [HfNbCI]
_chemical_formula_sum '[Hf1 Nb1 C1 I1]'
_cell_volume [72.9123]
_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
[
  Hf  Hf0  1  0.5000  0.0000  0.1188  1
  Nb  Nb1  1  0.5000  0.5000  0.4611  1
  C  C2  1  0.0000  0.5000  0.2193  1
  I  I3  1  0.0000  0.0000  0.7168  1
]