data_Na2TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiNi
_chemical_formula_sum   'Na2 Ti1 Ni1'
_cell_volume   75.22
_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  0.53  0.0  0.91  1.0
  Na  Na1  1  0.53  0.0  0.71  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.31  1.0

data_Na2TiNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   10.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiNi
_chemical_formula_sum   'Na2 Ti1 Ni1'
_cell_volume   75.22
_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  0.53  0.0  0.71  1.0
  Na  Na1  1  0.53  0.0  0.91  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.31  1.0

Na Na Ti Ni
Na Na Ti Ni 0 2 o o + 0 2 + o + 0 1 o o o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 