data_[Fe4Ni8S16]
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 [Imma]
_cell_length_a [6.4848]
_cell_length_b [6.7802]
_cell_length_c [9.4607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Fe(NiS2)2]
_chemical_formula_sum '[Fe4 Ni8 S16]'
_cell_volume [415.9680]
_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  0.2500  0.2500  0.2500  1.0
  Ni  Ni1  4  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  4  0.0000  0.2500  0.6283  1.0
  S  S3  8  0.0000  0.0158  0.2422  1.0
  S  S4  8  0.2355  0.2500  0.0112  1.0
]