data_NaLi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   5.57
_cell_angle_alpha   97.8
_cell_angle_beta   97.8
_cell_angle_gamma   34.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Ni
_chemical_formula_sum   'Na1 Li2 Ni1'
_cell_volume   69.12
_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  Na2  1  0.0  0.0  0.0  1.0
  Li  Li0  1  0.69  0.0  0.67  1.0
  Li  Li1  1  0.51  0.0  0.84  1.0
  Ni  Ni3  1  0.1  0.0  0.75  1.0

data_NaLi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.71
_cell_length_c   5.57
_cell_angle_alpha   97.8
_cell_angle_beta   90.0
_cell_angle_gamma   107.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLi2Ni
_chemical_formula_sum   'Na1 Li2 Ni1'
_cell_volume   69.12
_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  0.0  1.0
  Li  Li1  1  0.0  0.31  0.33  1.0
  Li  Li2  1  0.0  0.49  0.16  1.0
  Ni  Ni3  1  0.0  0.9  0.25  1.0

Na Li Li Ni