data_LiZrAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   151.16
_cell_angle_beta   151.16
_cell_angle_gamma   41.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrAl
_chemical_formula_sum   'Li1 Zr1 Al1'
_cell_volume   54.15
_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  0.06  1.0
  Zr  Zr2  1  0.0  0.0  0.59  1.0
  Al  Al0  1  0.0  0.0  0.4  1.0

data_LiZrAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   110.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrAl
_chemical_formula_sum   'Li2 Zr2 Al2'
_cell_volume   108.3
_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  0.06  0.0  0.06  1.0
  Zr  Zr1  2  0.09  0.5  0.59  1.0
  Al  Al2  2  0.4  0.0  0.4  1.0

Li Zr Al
Li Zr Al 0 2 o o o 1 2 o o o 