data_[In4Ni8Se4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.6489]
_cell_length_b [11.5550]
_cell_length_c [6.5579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [InNi2SeS2]
_chemical_formula_sum '[In4 Ni8 Se4 S8]'
_cell_volume [478.2485]
_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
[
  In  In0  4  0.4851  0.4078  0.4986  1
  Ni  Ni1  4  0.4869  0.0930  0.5019  1
  Ni  Ni2  4  0.4977  0.7454  0.4794  1
  Se  Se3  4  0.4055  0.0841  0.1289  1
  S  S4  4  0.3368  0.3996  0.0871  1
  S  S5  4  0.3405  0.7704  0.1329  1
]