data_KLi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.49
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Ni
_chemical_formula_sum   'K1 Li2 Ni1'
_cell_volume   87.45
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.57  0.74  0.81  1.0
  Li  Li2  1  0.57  0.74  0.16  1.0
  Ni  Ni3  1  0.0  0.0  0.99  1.0

data_KLi2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.49
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KLi2Ni
_chemical_formula_sum   'K1 Li2 Ni1'
_cell_volume   87.45
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.57  0.74  0.16  1.0
  Li  Li2  1  0.57  0.74  0.81  1.0
  Ni  Ni3  1  0.0  0.0  0.99  1.0

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