data_[Fe12Se12]
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 [P2/c]
_cell_length_a [7.2430]
_cell_length_b [18.9197]
_cell_length_c [10.2712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1024]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [FeSe]
_chemical_formula_sum '[Fe12 Se12]'
_cell_volume [1358.9155]
_cell_formula_units_Z [12]
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  0.1758  0.4995  0.8125  1
  Fe  Fe1  2  0.0000  0.3964  0.7500  1
  Fe  Fe2  2  0.0000  0.5000  0.0000  1
  Fe  Fe3  2  0.5000  0.4868  0.2500  1
  Fe  Fe4  2  0.5000  0.5000  0.0000  1
  Se  Se5  4  0.2030  0.4043  0.9724  1
  Se  Se6  4  0.2589  0.4297  0.6395  1
  Se  Se7  4  0.3534  0.3997  0.3482  1
]