data_[Hf1Nb1Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3455]
_cell_length_b [6.5142]
_cell_length_c [6.5710]
_cell_angle_alpha [71.0539]
_cell_angle_beta [61.5411]
_cell_angle_gamma [61.0414]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfNbSe6]
_chemical_formula_sum '[Hf1 Nb1 Se6]'
_cell_volume [207.3742]
_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  0.0000  0.0000  0.0000  1
  Nb  Nb1  1  0.5000  0.5000  0.5000  1
  Se  Se2  2  0.0414  0.7452  0.7462  1
  Se  Se3  2  0.3308  0.6051  0.1715  1
  Se  Se4  2  0.3979  0.1148  0.6640  1
]