data_[Nb4Fe4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1264]
_cell_length_b [6.1257]
_cell_length_c [7.8955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NbFeSe2]
_chemical_formula_sum '[Nb4 Fe4 Se8]'
_cell_volume [347.0491]
_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  0.4734  0.0277  0.6758  1.0
  Fe  Fe1  4  0.3853  0.6411  0.4385  1.0
  Se  Se2  4  0.2083  0.7363  0.6049  1.0
  Se  Se3  4  0.2918  0.2482  0.8531  1.0
]