data_NaLiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.5
_cell_length_b   4.29
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiNi2
_chemical_formula_sum   'Na1 Li1 Ni2'
_cell_volume   55.3
_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
  Na  Na1  1  0.0  0.0  0.58  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.25  0.14  1.0  1.0
  Ni  Ni3  1  0.25  0.14  0.17  1.0

data_NaLiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.5
_cell_length_b   4.29
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiNi2
_chemical_formula_sum   'Na1 Li1 Ni2'
_cell_volume   55.3
_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
  Na  Na0  1  0.0  0.0  0.58  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.25  0.14  0.17  1.0
  Ni  Ni3  1  0.25  0.14  1.0  1.0

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