data_LiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.52
_cell_angle_alpha   114.6
_cell_angle_beta   114.6
_cell_angle_gamma   30.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNi
_chemical_formula_sum   'Li2 Ni2'
_cell_volume   46.73
_cell_formula_units_Z   2
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  0.78  0.0  0.9  1.0
  Li  Li1  1  0.39  0.0  0.18  1.0
  Ni  Ni2  1  0.27  0.0  0.95  1.0
  Ni  Ni3  1  0.9  0.0  0.13  1.0

data_LiNi
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.51
_cell_length_b   4.52
_cell_length_c   4.73
_cell_angle_alpha   114.6
_cell_angle_beta   105.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiNi
_chemical_formula_sum   'Li2 Ni2'
_cell_volume   46.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.14  0.3  1.0
  Ni  Ni1  2  0.0  0.09  0.81  1.0

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