data_La2Cu3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   4.32
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cu3Ni
_chemical_formula_sum   'La2 Cu3 Ni1'
_cell_volume   122.97
_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  0.95  0.0  0.07  1.0
  La  La1  1  0.95  0.16  0.6  1.0
  Cu  Cu2  1  0.0  0.16  0.09  1.0
  Cu  Cu3  1  0.0  0.16  0.23  1.0
  Cu  Cu4  1  0.0  0.0  0.87  1.0
  Ni  Ni5  1  0.0  0.0  0.42  1.0

data_La2Cu3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   4.32
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cu3Ni
_chemical_formula_sum   'La2 Cu3 Ni1'
_cell_volume   122.97
_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  0.95  0.0  0.07  1.0
  La  La1  1  0.95  0.16  0.6  1.0
  Cu  Cu2  1  0.0  0.0  0.87  1.0
  Cu  Cu3  1  0.0  0.16  0.09  1.0
  Cu  Cu4  1  0.0  0.16  0.23  1.0
  Ni  Ni5  1  0.0  0.0  0.42  1.0

La La Cu Cu Cu Ni
La La Cu Cu Cu Ni 0 2 + o o 0 4 + o - 1 5 + o o 2 3 o o o 2 4 o o - 3 5 o o o 