data_LaAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   6.06
_cell_angle_alpha   104.7
_cell_angle_beta   104.7
_cell_angle_gamma   44.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Cu
_chemical_formula_sum   'La1 Al2 Cu1'
_cell_volume   83.48
_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
  La  La3  1  0.33  0.0  0.91  1.0
  Al  Al0  1  0.89  0.0  0.9  1.0
  Al  Al1  1  0.77  0.0  0.93  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_LaAl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.5
_cell_length_c   6.06
_cell_angle_alpha   104.7
_cell_angle_beta   90.0
_cell_angle_gamma   112.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Cu
_chemical_formula_sum   'La1 Al2 Cu1'
_cell_volume   83.48
_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
  La  La0  1  0.0  0.67  0.09  1.0
  Al  Al1  1  0.0  0.11  0.1  1.0
  Al  Al2  1  0.0  0.23  0.07  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0

La Al Al Cu
La Al Al Cu 0 3 o o + 0 1 - o o 0 2 o o o 1 2 o o o 1 3 + o + 