data_[Fe8Ni4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4_122]
_cell_length_a [6.6004]
_cell_length_b [6.6004]
_cell_length_c [9.2592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [91]
_chemical_formula_structural [Fe2NiS4]
_chemical_formula_sum '[Fe8 Ni4 S16]'
_cell_volume [403.3783]
_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
[
  Fe  Fe0  4  0.2371  0.2371  0.8750  1
  Fe  Fe1  4  0.2681  0.5000  0.2500  1
  Ni  Ni2  4  0.0000  0.2628  0.5000  1
  S  S3  8  0.0234  0.2582  0.2552  1
  S  S4  8  0.2547  0.4976  0.0045  1
]