data_[Nb4Ni4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9200]
_cell_length_b [3.5525]
_cell_length_c [13.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbNiSe2]
_chemical_formula_sum '[Nb4 Ni4 Se8]'
_cell_volume [289.2924]
_cell_formula_units_Z [4]
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  4  0.1810  0.2500  0.0611  1.0
  Ni  Ni1  4  0.1421  0.2500  0.8601  1.0
  Se  Se2  4  0.1591  0.2500  0.4297  1.0
  Se  Se3  4  0.2217  0.7500  0.1969  1.0
]