data_[Nb4In12Se8S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [10.8017]
_cell_length_b [11.1223]
_cell_length_c [7.7863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [NbIn3(SeS)2]
_chemical_formula_sum '[Nb4 In12 Se8 S8]'
_cell_volume [935.4423]
_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  0.0000  0.0000  0.9940  1
  In  In1  8  0.2500  0.2500  0.0253  1
  In  In2  4  0.0000  0.0000  0.4831  1
  Se  Se3  8  0.0000  0.1811  0.8189  1
  S  S4  8  0.1706  0.0000  0.1673  1
]