data_Na2LiTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   132.93
_cell_angle_beta   132.93
_cell_angle_gamma   68.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2LiTi
_chemical_formula_sum   'Na2 Li1 Ti1'
_cell_volume   109.61
_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  0.37  0.0  0.45  1.0
  Na  Na2  1  0.0  0.37  0.45  1.0
  Li  Li0  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.89  1.0

data_Na2LiTi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   5.93
_cell_angle_alpha   90.0
_cell_angle_beta   124.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2LiTi
_chemical_formula_sum   'Na4 Li2 Ti2'
_cell_volume   219.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.24  0.32  0.92  1.0
  Li  Li1  2  0.0  0.0  0.0  1.0
  Ti  Ti2  2  0.11  0.0  0.11  1.0

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