data_La3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.49
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   106.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ni
_chemical_formula_sum   'La3 Ni1'
_cell_volume   114.79
_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  0.84  0.25  0.31  1.0
  La  La1  1  0.32  0.25  0.03  1.0
  La  La2  1  0.08  0.0  0.17  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_La3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   4.49
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   106.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ni
_chemical_formula_sum   'La3 Ni1'
_cell_volume   114.79
_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  0.08  0.0  0.17  1.0
  La  La1  1  0.32  0.25  0.03  1.0
  La  La2  1  0.84  0.25  0.31  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

La La La Ni
La La La Ni 0 2 + o o 1 3 o o o 1 2 o o o 2 3 o o o 