data_Na2ZrTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   4.98
_cell_angle_alpha   100.99
_cell_angle_beta   100.99
_cell_angle_gamma   27.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrTi
_chemical_formula_sum   'Na2 Zr1 Ti1'
_cell_volume   92.21
_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  0.49  0.0  0.69  1.0
  Na  Na1  1  0.05  0.0  0.19  1.0
  Zr  Zr3  1  0.77  0.0  0.44  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0

data_Na2ZrTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.98
_cell_length_c   6.44
_cell_angle_alpha   100.99
_cell_angle_beta   103.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrTi
_chemical_formula_sum   'Na2 Zr1 Ti1'
_cell_volume   92.21
_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  0.19  0.05  1.0
  Na  Na1  1  0.0  0.69  0.49  1.0
  Zr  Zr2  1  0.0  0.44  0.77  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

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