data_NaY2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   6.12
_cell_length_c   6.12
_cell_angle_alpha   135.0
_cell_angle_beta   135.0
_cell_angle_gamma   65.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaY2Ti
_chemical_formula_sum   'Na1 Y2 Ti1'
_cell_volume   112.76
_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  0.0  0.0  1.0
  Y  Y2  1  0.0  0.0  0.14  1.0
  Y  Y3  1  0.0  0.34  0.57  1.0
  Ti  Ti1  1  0.34  0.0  0.57  1.0

data_NaY2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   6.12
_cell_angle_alpha   112.5
_cell_angle_beta   112.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaY2Ti
_chemical_formula_sum   'Na1 Y2 Ti1'
_cell_volume   112.76
_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  0.0  0.0  1.0
  Y  Y1  1  0.77  0.34  0.77  1.0
  Y  Y2  1  0.86  0.0  0.86  1.0
  Ti  Ti3  1  0.43  0.0  0.77  1.0

Na Y Y Ti
Na Y Y Ti 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 