data_LiNi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.61
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Cl
_chemical_formula_sum   'Li1 Ni2 Cl1'
_cell_volume   53.03
_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  Li1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.45  0.81  0.19  1.0
  Ni  Ni3  1  0.45  0.81  0.88  1.0
  Cl  Cl0  1  0.0  0.0  0.54  1.0

data_LiNi2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.61
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi2Cl
_chemical_formula_sum   'Li1 Ni2 Cl1'
_cell_volume   53.03
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.45  0.81  0.19  1.0
  Ni  Ni2  1  0.45  0.81  0.88  1.0
  Cl  Cl3  1  0.0  0.0  0.54  1.0

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