data_Li2ZrAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47
_cell_length_b   10.47
_cell_length_c   10.47
_cell_angle_alpha   16.04
_cell_angle_beta   16.04
_cell_angle_gamma   16.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrAl
_chemical_formula_sum   'Li2 Zr1 Al1'
_cell_volume   76.28
_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  0.05  1.0
  Li  Li2  1  0.0  0.0  0.94  1.0
  Zr  Zr3  1  0.0  0.0  0.49  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Li2ZrAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.06
_cell_length_b   2.92
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   99.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2ZrAl
_chemical_formula_sum   'Li4 Zr2 Al2'
_cell_volume   152.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.06  1.0
  Li  Li1  2  0.0  0.0  0.95  1.0
  Zr  Zr2  2  0.0  0.0  0.51  1.0
  Al  Al3  2  0.0  0.0  0.0  1.0

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