data_[Nb12Fe4S24]
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 [Cmc2_1]
_cell_length_a [9.8277]
_cell_length_b [12.1039]
_cell_length_c [5.9165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nb3FeS6]
_chemical_formula_sum '[Nb12 Fe4 S24]'
_cell_volume [703.7949]
_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  8  0.1504  0.1135  0.5411  1
  Nb  Nb1  4  0.0000  0.3986  0.6343  1
  Fe  Fe2  4  0.0000  0.2133  0.9117  1
  S  S3  8  0.1676  0.4704  0.3383  1
  S  S4  8  0.1860  0.2828  0.7752  1
  S  S5  4  0.0000  0.0341  0.8489  1
  S  S6  4  0.0000  0.2315  0.3104  1
]