data_Li2AlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   39.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AlSe
_chemical_formula_sum   'Li2 Al1 Se1'
_cell_volume   76.51
_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  Li1  1  0.0  0.0  0.28  1.0
  Li  Li2  1  0.79  0.0  0.66  1.0
  Al  Al0  1  0.0  0.0  0.3  1.0
  Se  Se3  1  0.79  0.0  0.12  1.0

data_Li2AlSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   3.93
_cell_length_c   5.8
_cell_angle_alpha   109.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2AlSe
_chemical_formula_sum   'Li2 Al1 Se1'
_cell_volume   76.51
_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  0.28  0.28  1.0
  Li  Li1  1  0.21  0.66  0.66  1.0
  Al  Al2  1  0.0  0.3  0.3  1.0
  Se  Se3  1  0.21  0.12  0.12  1.0

Li Li Al Se
Li Li Al Se 0 2 o o o 0 1 - o o 0 3 - o o 1 2 + o o 1 3 o o + 2 3 - o o 