data_LiAl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.66
_cell_angle_alpha   108.24
_cell_angle_beta   108.24
_cell_angle_gamma   44.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Se
_chemical_formula_sum   'Li1 Al2 Se1'
_cell_volume   81.72
_cell_formula_units_Z   1
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  Li2  1  0.14  0.0  0.77  1.0
  Al  Al0  1  0.12  0.0  0.05  1.0
  Al  Al1  1  0.33  0.0  0.23  1.0
  Se  Se3  1  0.62  0.0  0.26  1.0

data_LiAl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.68
_cell_length_c   5.66
_cell_angle_alpha   108.24
_cell_angle_beta   90.0
_cell_angle_gamma   112.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAl2Se
_chemical_formula_sum   'Li1 Al2 Se1'
_cell_volume   81.72
_cell_formula_units_Z   1
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  1  0.0  0.86  0.23  1.0
  Al  Al1  1  0.0  0.67  0.77  1.0
  Al  Al2  1  0.0  0.88  0.95  1.0
  Se  Se3  1  0.0  0.38  0.74  1.0

Li Al Al Se