data_LiSc2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   4.87
_cell_angle_alpha   113.96
_cell_angle_beta   113.96
_cell_angle_gamma   33.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Al
_chemical_formula_sum   'Li1 Sc2 Al1'
_cell_volume   80.13
_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  0.16  1.0
  Sc  Sc2  1  0.07  0.0  0.08  1.0
  Sc  Sc3  1  0.09  0.0  0.2  1.0
  Al  Al0  1  0.27  0.0  0.18  1.0

data_LiSc2Al
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.87
_cell_length_c   5.75
_cell_angle_alpha   113.96
_cell_angle_beta   106.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Al
_chemical_formula_sum   'Li1 Sc2 Al1'
_cell_volume   80.13
_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  0.16  0.0  1.0
  Sc  Sc1  1  0.0  0.08  0.07  1.0
  Sc  Sc2  1  0.0  0.2  0.09  1.0
  Al  Al3  1  0.0  0.18  0.27  1.0

Li Sc Sc Al
Li Sc Sc Al 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 