data_[Al8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.5150]
_cell_length_b [7.6401]
_cell_length_c [7.1231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Al2Se3]
_chemical_formula_sum '[Al8 Se12]'
_cell_volume [566.8527]
_cell_formula_units_Z [4]
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  8  0.1376  0.1476  0.4897  1
  Se  Se1  8  0.1509  0.4427  0.4078  1
  Se  Se2  4  0.0000  0.0429  0.7500  1
]