data_LiNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   4.71
_cell_angle_alpha   114.65
_cell_angle_beta   114.65
_cell_angle_gamma   30.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Ni
_chemical_formula_sum   'Li1 Nb2 Ni1'
_cell_volume   60.4
_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  0.83  0.0  0.98  1.0
  Nb  Nb1  1  0.98  0.0  0.07  1.0
  Nb  Nb2  1  0.36  0.0  0.06  1.0
  Ni  Ni3  1  0.1  0.0  0.26  1.0

data_LiNb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.71
_cell_length_c   5.3
_cell_angle_alpha   114.65
_cell_angle_beta   105.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Ni
_chemical_formula_sum   'Li1 Nb2 Ni1'
_cell_volume   60.4
_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  0.98  0.83  1.0
  Nb  Nb1  1  0.0  0.06  0.36  1.0
  Nb  Nb2  1  0.0  0.07  0.98  1.0
  Ni  Ni3  1  0.0  0.26  0.1  1.0

Li Nb Nb Ni