data_[Li2Al2Se4]
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 [Pmn2_1]
_cell_length_a [4.0188]
_cell_length_b [8.4151]
_cell_length_c [5.6894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiAlSe2]
_chemical_formula_sum '[Li2 Al2 Se4]'
_cell_volume [192.4068]
_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
[
  Li  Li0  2  0.0000  0.1152  0.8403  1.0
  Al  Al1  2  0.0000  0.6301  0.8846  1.0
  Se  Se2  2  0.0000  0.3836  0.1208  1.0
  Se  Se3  2  0.0000  0.8640  0.0878  1.0
]