data_Na2TaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   6.67
_cell_angle_alpha   94.35
_cell_angle_beta   94.35
_cell_angle_gamma   31.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaTi
_chemical_formula_sum   'Na2 Ta1 Ti1'
_cell_volume   91.0
_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  0.51  0.0  0.61  1.0
  Na  Na1  1  0.04  0.0  0.99  1.0
  Ta  Ta2  1  0.6  0.0  0.92  1.0
  Ti  Ti3  1  0.41  0.0  0.11  1.0

data_Na2TaTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.15
_cell_length_c   6.67
_cell_angle_alpha   94.35
_cell_angle_beta   90.0
_cell_angle_gamma   105.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaTi
_chemical_formula_sum   'Na2 Ta1 Ti1'
_cell_volume   91.0
_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  0.0  0.49  0.39  1.0
  Na  Na1  1  0.0  0.96  0.01  1.0
  Ta  Ta2  1  0.0  0.4  0.08  1.0
  Ti  Ti3  1  0.0  0.59  0.89  1.0

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