data_LiTiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   135.14
_cell_angle_beta   135.14
_cell_angle_gamma   65.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNi2
_chemical_formula_sum   'Li1 Ti1 Ni2'
_cell_volume   48.31
_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  0.76  0.94  1.0
  Ni  Ni1  1  0.76  0.0  0.94  1.0
  Ni  Ni2  1  0.0  0.0  0.89  1.0

data_LiTiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   4.62
_cell_angle_alpha   112.43
_cell_angle_beta   112.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNi2
_chemical_formula_sum   'Li1 Ti1 Ni2'
_cell_volume   48.31
_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  0.18  0.94  0.18  1.0
  Ni  Ni2  1  0.89  0.89  0.89  1.0
  Ni  Ni3  1  0.94  0.18  0.18  1.0

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