data_NaZr2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   3.19
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZr2Ti
_chemical_formula_sum   'Na1 Zr2 Ti1'
_cell_volume   94.27
_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  0.72  1.0
  Zr  Zr2  1  0.0  0.0  0.13  1.0
  Zr  Zr3  1  0.6  0.6  1.0  1.0
  Ti  Ti1  1  0.6  0.6  0.26  1.0

data_NaZr2Ti
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaZr2Ti
_chemical_formula_sum   'Na2 Zr4 Ti2'
_cell_volume   188.53
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.72  1.0
  Zr  Zr1  2  0.0  0.0  0.13  1.0
  Zr  Zr2  2  0.1  0.5  1.0  1.0
  Ti  Ti3  2  0.1  0.5  0.26  1.0

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