data_BaNa2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Zn
_chemical_formula_sum   'Ba1 Na2 Zn1'
_cell_volume   147.63
_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
  Ba  Ba0  1  0.66  0.0  0.76  1.0
  Na  Na1  1  0.0  0.0  0.89  1.0
  Na  Na2  1  0.66  0.0  0.59  1.0
  Zn  Zn3  1  0.0  0.0  0.57  1.0

data_BaNa2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   9.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNa2Zn
_chemical_formula_sum   'Ba1 Na2 Zn1'
_cell_volume   147.63
_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
  Ba  Ba0  1  0.66  0.0  0.76  1.0
  Na  Na1  1  0.0  0.0  0.89  1.0
  Na  Na2  1  0.66  0.0  0.59  1.0
  Zn  Zn3  1  0.0  0.0  0.57  1.0

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