data_[Nb2Si2Se8]
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 [P2_1/m]
_cell_length_a [12.4168]
_cell_length_b [3.4621]
_cell_length_c [18.6039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbSiSe4]
_chemical_formula_sum '[Nb2 Si2 Se8]'
_cell_volume [799.7392]
_cell_formula_units_Z [2]
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  2  0.1081  0.7500  0.0043  1
  Si  Si1  2  0.3772  0.2500  0.0006  1
  Se  Se2  2  0.0389  0.2500  0.0969  1
  Se  Se3  2  0.2139  0.2500  0.9231  1
  Se  Se4  2  0.2932  0.7500  0.0788  1
  Se  Se5  2  0.4594  0.7500  0.9228  1
]