data_LiTiNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.47
_cell_angle_alpha   101.46
_cell_angle_beta   101.46
_cell_angle_gamma   32.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNi2
_chemical_formula_sum   'Li1 Ti1 Ni2'
_cell_volume   50.02
_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  0.6  0.0  0.47  1.0
  Ti  Ti3  1  0.88  0.0  0.01  1.0
  Ni  Ni1  1  0.23  0.0  0.27  1.0
  Ni  Ni2  1  0.27  0.0  0.18  1.0

data_LiTiNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.47
_cell_length_c   4.62
_cell_angle_alpha   101.46
_cell_angle_beta   106.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTiNi2
_chemical_formula_sum   'Li1 Ti1 Ni2'
_cell_volume   50.02
_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  0.47  0.6  1.0
  Ti  Ti1  1  0.0  0.01  0.88  1.0
  Ni  Ni2  1  0.0  0.18  0.27  1.0
  Ni  Ni3  1  0.0  0.27  0.23  1.0

Li Ti Ni Ni