data_[Al2Fe2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.0327]
_cell_length_b [3.2900]
_cell_length_c [18.2292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlFeSe4]
_chemical_formula_sum '[Al2 Fe2 Se8]'
_cell_volume [721.6501]
_cell_formula_units_Z [2]
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
[
  Al  Al0  2  0.1262  0.7500  0.4988  1
  Fe  Fe1  2  0.3983  0.2500  0.4957  1
  Se  Se2  2  0.0371  0.2500  0.5878  1
  Se  Se3  2  0.2330  0.2500  0.4165  1
  Se  Se4  2  0.3064  0.7500  0.5744  1
  Se  Se5  2  0.4661  0.7500  0.4114  1
]