data_Na2ScTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   126.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScTi
_chemical_formula_sum   'Na2 Sc1 Ti1'
_cell_volume   101.68
_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  0.46  0.08  0.49  1.0
  Na  Na1  1  0.46  0.92  0.49  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.92  0.0  0.0  1.0

data_Na2ScTi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.84
_cell_length_b   2.99
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   116.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Na2ScTi
_chemical_formula_sum   'Na2 Sc1 Ti1'
_cell_volume   101.68
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.08  0.5  0.63  1.0
  Na  Na1  1  0.92  0.5  0.46  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.08  1.0

Na Na Sc Ti