data_[Fe6Se12]
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 [C2/m]
_cell_length_a [17.7684]
_cell_length_b [3.6221]
_cell_length_c [4.9131]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [FeSe2]
_chemical_formula_sum '[Fe6 Se12]'
_cell_volume [314.3820]
_cell_formula_units_Z [6]
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  0.1598  0.5000  0.0545  1.0
  Fe  Fe1  2  0.0000  0.0000  0.5000  1.0
  Se  Se2  4  0.0419  0.5000  0.7960  1.0
  Se  Se3  4  0.1215  0.0000  0.3234  1.0
  Se  Se4  4  0.2044  0.0000  0.8012  1.0
]