data_[Nb3Se3F3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [6.1495]
_cell_length_b [6.1495]
_cell_length_c [18.3238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [NbSeF]
_chemical_formula_sum '[Nb3 Se3 F3]'
_cell_volume [600.0941]
_cell_formula_units_Z [3]
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  3  0.0000  0.2587  0.5020  1
  Se  Se1  2  0.3333  0.6667  0.4338  1
  Se  Se2  1  0.0000  0.0000  0.3956  1
  F  F3  3  0.0000  0.7210  0.5770  1
]