data_[Al4H4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.8616]
_cell_length_b [8.2956]
_cell_length_c [6.4208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AlHSe2]
_chemical_formula_sum '[Al4 H4 Se8]'
_cell_volume [365.4825]
_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  4  0.0617  0.3906  0.9991  1.0
  H  H1  4  0.0156  0.9685  0.4760  1.0
  Se  Se2  4  0.0864  0.3762  0.6325  1.0
  Se  Se3  4  0.0955  0.8603  0.6422  1.0
]