data_[Nb4Fe4S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0621]
_cell_length_b [3.1659]
_cell_length_c [6.0347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbFeS]
_chemical_formula_sum '[Nb4 Fe4 S4]'
_cell_volume [171.7110]
_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  0.1435  0.0000  0.6534  1
  Fe  Fe1  4  0.1617  0.0000  0.0821  1
  S  S2  4  0.0718  0.5000  0.2968  1
]