data_[Nb1Sn3Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5935]
_cell_length_b [8.3294]
_cell_length_c [17.5478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbSn3Se4]
_chemical_formula_sum '[Nb1 Sn3 Se4]'
_cell_volume [817.5548]
_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
[
  Nb  Nb0  1  0.2113  0.0000  0.5124  1
  Sn  Sn1  2  0.7025  0.1758  0.5576  1
  Sn  Sn2  1  0.3952  0.5000  0.5684  1
  Se  Se3  2  0.0913  0.2816  0.4772  1
  Se  Se4  1  0.4821  0.5000  0.4232  1
  Se  Se5  1  0.5624  0.0000  0.4264  1
]