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 [Pmma]
_cell_length_a [4.3625]
_cell_length_b [15.5866]
_cell_length_c [18.9623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [FeSe]
_chemical_formula_sum '[Fe12 Se12]'
_cell_volume [1289.3723]
_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  0.2500  0.1593  0.4649  1
  Fe  Fe1  4  0.2500  0.3681  0.5355  1
  Fe  Fe2  2  0.2500  0.0000  0.5373  1
  Fe  Fe3  2  0.2500  0.5000  0.4633  1
  Se  Se4  4  0.2500  0.1426  0.5894  1
  Se  Se5  4  0.2500  0.3079  0.4181  1
  Se  Se6  2  0.2500  0.0000  0.4131  1
  Se  Se7  2  0.2500  0.5000  0.6045  1
]