data_Na2TaTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   154.73
_cell_angle_beta   124.07
_cell_angle_gamma   62.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaTi
_chemical_formula_sum   'Na2 Ta1 Ti1'
_cell_volume   92.87
_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  0.01  0.45  1.0
  Na  Na1  1  0.0  0.0  0.76  1.0
  Ta  Ta2  1  0.0  0.01  0.3  1.0
  Ti  Ti3  1  0.0  0.0  0.97  1.0

data_Na2TaTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   6.02
_cell_length_c   6.42
_cell_angle_alpha   117.96
_cell_angle_beta   102.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TaTi
_chemical_formula_sum   'Na2 Ta1 Ti1'
_cell_volume   92.87
_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  0.24  0.24  0.24  1.0
  Na  Na1  1  0.55  0.56  0.56  1.0
  Ta  Ta2  1  0.7  0.71  0.71  1.0
  Ti  Ti3  1  0.03  0.03  0.03  1.0

Na Na Ta Ti