data_[Fe9Cu9S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-42m]
_cell_length_a [10.5637]
_cell_length_b [10.5637]
_cell_length_c [5.2178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [111]
_chemical_formula_structural [Fe9Cu9S16]
_chemical_formula_sum '[Fe9 Cu9 S16]'
_cell_volume [582.2681]
_cell_formula_units_Z [1]
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  0.2480  0.5000  0.0000  1
  Fe  Fe1  2  0.0000  0.5000  0.5000  1
  Fe  Fe2  1  0.0000  0.0000  0.0000  1
  Fe  Fe3  1  0.0000  0.0000  0.5000  1
  Fe  Fe4  1  0.5000  0.5000  0.0000  1
  Cu  Cu5  4  0.0000  0.2522  0.0000  1
  Cu  Cu6  4  0.2480  0.2480  0.5120  1
  Cu  Cu7  1  0.5000  0.5000  0.5000  1
  S  S8  8  0.1250  0.3755  0.7486  1
  S  S9  4  0.1171  0.1171  0.2588  1
  S  S10  4  0.3745  0.3745  0.2385  1
]