data_[Li4Al4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Al  1.6100  1.2500  0.6750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [6.9161]
_cell_length_b [8.3604]
_cell_length_c [6.6160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiAlSe2]
_chemical_formula_sum '[Li4 Al4 Se8]'
_cell_volume [382.5425]
_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
[
  Li  Li0  4  0.0879  0.6216  0.0032  1.0
  Al  Al1  4  0.0731  0.1260  0.9998  1.0
  Se  Se2  4  0.0634  0.1166  0.6337  1.0
  Se  Se3  4  0.0941  0.6365  0.6131  1.0
]