data_[Fe6Se8]
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 [P4bm]
_cell_length_a [5.2906]
_cell_length_b [5.2906]
_cell_length_c [21.3598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [100]
_chemical_formula_structural [Fe3Se4]
_chemical_formula_sum '[Fe6 Se8]'
_cell_volume [597.8728]
_cell_formula_units_Z [2]
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  0.1811  0.6811  0.5373  1
  Fe  Fe1  2  0.0000  0.0000  0.3502  1
  Se  Se2  4  0.1707  0.3293  0.6350  1
  Se  Se3  2  0.0000  0.0000  0.4682  1
  Se  Se4  2  0.0000  0.5000  0.3373  1
]