data_Li3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   150.22
_cell_angle_beta   62.95
_cell_angle_gamma   125.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ni
_chemical_formula_sum   'Li3 Ni1'
_cell_volume   55.46
_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  0.33  0.26  1.0  1.0
  Li  Li1  1  0.0  0.16  0.35  1.0
  Li  Li2  1  0.0  0.0  0.93  1.0
  Ni  Ni3  1  0.33  0.0  0.57  1.0

data_Li3Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.71
_cell_length_c   5.18
_cell_angle_alpha   117.03
_cell_angle_beta   104.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ni
_chemical_formula_sum   'Li3 Ni1'
_cell_volume   55.46
_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  0.35  0.19  0.19  1.0
  Li  Li1  1  0.93  0.93  0.93  1.0
  Li  Li2  1  1.0  0.74  0.07  1.0
  Ni  Ni3  1  0.57  0.57  0.9  1.0

Li Li Li Ni