data_LaAl2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   4.23
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   104.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Cu
_chemical_formula_sum   'La1 Al2 Cu1'
_cell_volume   83.5
_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  0.8  0.11  0.35  1.0
  Al  Al0  1  0.1  0.0  0.54  1.0
  Al  Al1  1  0.48  0.11  0.48  1.0
  Cu  Cu2  1  0.39  0.0  0.71  1.0

data_LaAl2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.23
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   104.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAl2Cu
_chemical_formula_sum   'La1 Al2 Cu1'
_cell_volume   83.5
_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  0.8  0.11  0.35  1.0
  Al  Al1  1  0.1  0.0  0.54  1.0
  Al  Al2  1  0.48  0.11  0.48  1.0
  Cu  Cu3  1  0.39  0.0  0.71  1.0

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