data_Li2ScNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   4.27
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScNi
_chemical_formula_sum   'Li2 Sc1 Ni1'
_cell_volume   62.46
_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
  Li  Li0  1  0.42  0.14  0.47  1.0
  Li  Li1  1  0.42  0.14  0.67  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.57  1.0

data_Li2ScNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.27
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScNi
_chemical_formula_sum   'Li2 Sc1 Ni1'
_cell_volume   62.46
_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
  Li  Li0  1  0.42  0.14  0.47  1.0
  Li  Li1  1  0.42  0.14  0.67  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.57  1.0

Li Li Sc Ni
Li Li Sc Ni 0 1 o o o 0 3 o o o 1 2 + o + 1 2 o o + 1 3 o o o 2 3 o o - 