data_Na2ScZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   5.79
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   92.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScZn
_chemical_formula_sum   'Na2 Sc1 Zn1'
_cell_volume   96.57
_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  0.29  0.89  0.35  1.0
  Na  Na1  1  0.71  0.89  0.85  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.5  0.0  0.6  1.0

data_Na2ScZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.21
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ScZn
_chemical_formula_sum   'Na2 Sc1 Zn1'
_cell_volume   96.57
_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  0.29  0.15  0.11  1.0
  Na  Na1  1  0.71  0.65  0.11  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.5  0.4  0.0  1.0

Na Na Sc Zn
Na Na Sc Zn 0 3 o + o 1 3 o + o 1 2 + + + 