data_[Nb4Si4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0459]
_cell_length_b [3.5991]
_cell_length_c [11.9546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NbSiSe3]
_chemical_formula_sum '[Nb4 Si4 Se12]'
_cell_volume [518.2804]
_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  0.0563  0.7500  0.0825  1
  Si  Si1  4  0.2092  0.2500  0.2828  1
  Se  Se2  4  0.0845  0.7500  0.3188  1
  Se  Se3  4  0.0938  0.7500  0.8700  1
  Se  Se4  4  0.2277  0.2500  0.0907  1
]