data_[Fe11Se11]
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 [P1]
_cell_length_a [7.1016]
_cell_length_b [8.7481]
_cell_length_c [21.0128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [112.3499]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeSe]
_chemical_formula_sum '[Fe11 Se11]'
_cell_volume [1207.3641]
_cell_formula_units_Z [11]
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  1  0.0853  0.6962  0.4326  1
  Fe  Fe1  1  0.1851  0.4698  0.4722  1
  Fe  Fe2  1  0.2756  0.7446  0.5433  1
  Fe  Fe3  1  0.4431  0.7448  0.4350  1
  Fe  Fe4  1  0.5093  0.5572  0.5228  1
  Fe  Fe5  1  0.5306  0.0637  0.5612  1
  Fe  Fe6  1  0.5406  0.3007  0.4698  1
  Fe  Fe7  1  0.6509  0.0673  0.4466  1
  Fe  Fe8  1  0.8648  0.3870  0.4108  1
  Fe  Fe9  1  0.8773  0.2697  0.5381  1
  Fe  Fe10  1  0.8993  0.5609  0.5312  1
  Se  Se11  1  0.0122  0.1843  0.4401  1
  Se  Se12  1  0.0480  0.7615  0.6216  1
  Se  Se13  1  0.0637  0.0487  0.6110  1
  Se  Se14  1  0.2051  0.4760  0.5878  1
  Se  Se15  1  0.2118  0.5519  0.3589  1
  Se  Se16  1  0.2881  0.9706  0.4719  1
  Se  Se17  1  0.5664  0.2047  0.3598  1
  Se  Se18  1  0.5882  0.3556  0.5836  1
  Se  Se19  1  0.6540  0.8594  0.5279  1
  Se  Se20  1  0.7205  0.6061  0.4286  1
  Se  Se21  1  0.7801  0.1193  0.6451  1
]