data_LiTiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNi2
_chemical_formula_sum   'Li1 Ti1 Ni2'
_cell_volume   55.8
_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
  Ti  Ti3  1  0.0  0.0  0.37  1.0
  Ni  Ni1  1  0.9  0.0  0.79  1.0
  Ni  Ni2  1  0.9  0.0  0.95  1.0

data_LiTiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNi2
_chemical_formula_sum   'Li1 Ti1 Ni2'
_cell_volume   55.8
_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
  Ti  Ti1  1  0.0  0.0  0.37  1.0
  Ni  Ni2  1  0.9  0.0  0.79  1.0
  Ni  Ni3  1  0.9  0.0  0.95  1.0

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