data_LiNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Ni
_chemical_formula_sum   'Li1 Nb2 Ni1'
_cell_volume   65.18
_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
  Nb  Nb1  1  0.76  0.0  0.57  1.0
  Nb  Nb2  1  0.76  0.0  0.44  1.0
  Ni  Ni3  1  0.0  0.0  0.51  1.0

data_LiNb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNb2Ni
_chemical_formula_sum   'Li1 Nb2 Ni1'
_cell_volume   65.18
_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
  Nb  Nb1  1  0.76  0.0  0.44  1.0
  Nb  Nb2  1  0.76  0.0  0.57  1.0
  Ni  Ni3  1  0.0  0.0  0.51  1.0

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