data_[Hf1Nb1Se4]
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 [P2/m]
_cell_length_a [6.2947]
_cell_length_b [3.6155]
_cell_length_c [7.1051]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [HfNbSe4]
_chemical_formula_sum '[Hf1 Nb1 Se4]'
_cell_volume [155.0143]
_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  0.5000  1.0
  Nb  Nb1  1  0.0000  0.5000  0.5000  1.0
  Se  Se2  2  0.2387  0.0000  0.7384  1.0
  Se  Se3  2  0.2514  0.5000  0.2597  1.0
]