data_Na2TiZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   5.61
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   92.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiZn
_chemical_formula_sum   'Na2 Ti1 Zn1'
_cell_volume   83.08
_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  0.01  0.8  0.35  1.0
  Na  Na1  1  0.56  0.8  0.96  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.29  0.0  0.65  1.0

data_Na2TiZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   5.31
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiZn
_chemical_formula_sum   'Na2 Ti1 Zn1'
_cell_volume   83.08
_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  0.44  0.04  0.2  1.0
  Na  Na1  1  0.99  0.65  0.2  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.71  0.35  0.0  1.0

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