data_LiYAl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYAl2
_chemical_formula_sum   'Li1 Y1 Al2'
_cell_volume   80.53
_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  0.0  0.0  0.03  1.0
  Y  Y3  1  0.33  0.0  0.73  1.0
  Al  Al0  1  0.0  0.0  0.98  1.0
  Al  Al1  1  0.33  0.0  0.44  1.0

data_LiYAl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   LiYAl2
_chemical_formula_sum   'Li1 Y1 Al2'
_cell_volume   80.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.03  1.0
  Y  Y1  1  0.33  0.0  0.73  1.0
  Al  Al2  1  0.0  0.0  0.98  1.0
  Al  Al3  1  0.33  0.0  0.44  1.0

Li Y Al Al
Li Y Al Al 0 2 o o - 0 1 o o - 1 2 o o o 1 3 o o o 