data_[Al8H4Se8]
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 [C2/m]
_cell_length_a [17.8245]
_cell_length_b [3.7219]
_cell_length_c [6.5263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8112]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al2HSe2]
_chemical_formula_sum '[Al8 H4 Se8]'
_cell_volume [431.9979]
_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  0.1574  0.5000  0.3772  1.0
  Al  Al1  4  0.1919  0.0000  0.8930  1.0
  H  H2  4  0.2487  0.5000  0.3433  1.0
  Se  Se3  4  0.1018  0.0000  0.1901  1.0
  Se  Se4  4  0.1171  0.5000  0.7197  1.0
]