data_NaZrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   152.98
_cell_angle_beta   127.44
_cell_angle_gamma   60.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrTi2
_chemical_formula_sum   'Na1 Zr1 Ti2'
_cell_volume   84.6
_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  0.18  1.0
  Zr  Zr3  1  0.44  0.0  0.21  1.0
  Ti  Ti1  1  0.44  0.0  0.22  1.0
  Ti  Ti2  1  0.0  0.0  0.45  1.0

data_NaZrTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.47
_cell_length_c   6.18
_cell_angle_alpha   116.28
_cell_angle_beta   103.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrTi2
_chemical_formula_sum   'Na1 Zr1 Ti2'
_cell_volume   84.6
_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  0.18  0.18  1.0
  Zr  Zr1  1  0.0  0.21  0.77  1.0
  Ti  Ti2  1  0.0  0.22  0.77  1.0
  Ti  Ti3  1  0.0  0.45  0.45  1.0

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