data_[Fe5Se6]
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 [5.7690]
_cell_length_b [5.7690]
_cell_length_c [18.8058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Fe5Se6]
_chemical_formula_sum '[Fe5 Se6]'
_cell_volume [625.8918]
_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  0.2567  0.2567  0.5393  1
  Fe  Fe1  1  0.0000  0.0000  0.4725  1
  Se  Se2  4  0.2556  0.2556  0.4115  1
  Se  Se3  1  0.0000  0.0000  0.6108  1
  Se  Se4  1  0.5000  0.5000  0.6138  1
]