data_La3Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Al
_chemical_formula_sum   'La6 Al2'
_cell_volume   245.97
_cell_formula_units_Z   2
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
  La  La2  1  0.64  0.11  0.09  1.0
  La  La3  1  0.36  0.11  0.09  1.0
  La  La4  1  0.0  0.27  0.09  1.0
  La  La5  1  0.96  0.13  0.36  1.0
  La  La6  1  0.25  0.13  0.36  1.0
  La  La7  1  0.61  0.98  0.36  1.0
  Al  Al0  1  0.61  0.08  0.09  1.0
  Al  Al1  1  0.0  0.17  0.36  1.0

data_La3Al
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.46
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   La3Al
_chemical_formula_sum   'La6 Al2'
_cell_volume   245.97
_cell_formula_units_Z   2
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
  La  La0  2  0.14  0.3  0.86  1.0
  La  La1  2  0.14  0.66  0.01  1.0
  La  La2  2  0.14  0.95  0.01  1.0
  Al  Al3  2  0.14  0.7  0.04  1.0

La La La La La La Al Al
La La La La La La Al Al 0 6 o o o 0 1 o o o 0 5 o - o 1 4 o o o 1 6 o o o 2 7 o o o 2 3 - o o 3 7 + o o 3 4 + o o 4 7 o o o 5 6 o + o 