data_La3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   115.82
_cell_angle_beta   115.82
_cell_angle_gamma   115.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ni
_chemical_formula_sum   'La3 Ni1'
_cell_volume   114.39
_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  0.56  0.52  0.25  1.0
  La  La1  1  0.0  0.96  0.25  1.0
  La  La2  1  0.44  0.52  0.25  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   3.76
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   115.82
_cell_angle_beta   101.96
_cell_angle_gamma   101.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3Ni
_chemical_formula_sum   'La3 Ni1'
_cell_volume   114.39
_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  0.25  0.25  0.29  1.0
  La  La1  1  0.25  0.82  0.74  1.0
  La  La2  1  0.25  0.69  0.74  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

La La La Ni