data_La3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ni
_chemical_formula_sum   'La3 Ni1'
_cell_volume   116.5
_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  0.37  0.0  0.67  1.0
  La  La1  1  0.37  0.0  0.5  1.0
  La  La2  1  0.0  0.0  0.58  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   3.58
_cell_length_b   3.58
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ni
_chemical_formula_sum   'La3 Ni1'
_cell_volume   116.5
_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  0.0  0.0  0.58  1.0
  La  La1  1  0.37  0.0  0.5  1.0
  La  La2  1  0.37  0.0  0.67  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 o 0 1 o o o 0 3 + o + 0 3 o o + 1 2 o o o 2 3 o o + 3 3 o + o 3 3 + o o 