data_NaLiTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   121.87
_cell_angle_beta   121.87
_cell_angle_gamma   86.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiTi2
_chemical_formula_sum   'Na1 Li1 Ti2'
_cell_volume   82.54
_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
  Na  Na1  1  0.4  0.0  0.79  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.59  1.0
  Ti  Ti3  1  0.0  0.4  0.79  1.0

data_NaLiTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   4.94
_cell_angle_alpha   119.07
_cell_angle_beta   119.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaLiTi2
_chemical_formula_sum   'Na1 Li1 Ti2'
_cell_volume   82.54
_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
  Na  Na0  1  0.21  0.0  0.6  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.41  0.0  0.41  1.0
  Ti  Ti3  1  0.6  0.4  0.6  1.0

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