data_[Fe9Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [7.1211]
_cell_length_b [7.1211]
_cell_length_c [6.0085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Fe9Se8]
_chemical_formula_sum '[Fe9 Se8]'
_cell_volume [304.6946]
_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  0.0000  0.2489  0.2356  1.0
  Fe  Fe1  4  0.2512  0.5000  0.2431  1.0
  Fe  Fe2  1  0.0000  0.0000  0.5663  1.0
  Se  Se3  4  0.2486  0.2486  0.5140  1.0
  Se  Se4  2  0.0000  0.5000  0.9749  1.0
  Se  Se5  1  0.0000  0.0000  0.9621  1.0
  Se  Se6  1  0.5000  0.5000  0.9779  1.0
]