data_BaZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   9.32
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn3
_chemical_formula_sum   'Ba4 Zn12'
_cell_volume   507.87
_cell_formula_units_Z   4
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  0.86  0.99  0.58  1.0
  Ba  Ba1  1  0.17  0.33  0.44  1.0
  Ba  Ba2  1  0.52  0.99  0.83  1.0
  Ba  Ba3  1  0.82  0.33  0.69  1.0
  Zn  Zn4  1  0.13  0.99  0.56  1.0
  Zn  Zn5  1  0.21  0.33  0.7  1.0
  Zn  Zn6  1  0.47  0.99  0.57  1.0
  Zn  Zn7  1  0.56  0.33  0.71  1.0
  Zn  Zn8  1  0.74  0.95  0.07  1.0
  Zn  Zn9  1  0.61  0.38  0.94  1.0
  Zn  Zn10  1  0.08  0.04  0.33  1.0
  Zn  Zn11  1  0.95  0.28  0.2  1.0
  Zn  Zn12  1  0.95  0.38  0.2  1.0
  Zn  Zn13  1  0.08  0.95  0.33  1.0
  Zn  Zn14  1  0.61  0.28  0.94  1.0
  Zn  Zn15  1  0.74  0.04  0.07  1.0

data_BaZn3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.27
_cell_length_b   8.69
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaZn3
_chemical_formula_sum   'Ba4 Zn12'
_cell_volume   507.87
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.31  0.82  0.17  1.0
  Ba  Ba1  2  0.44  0.52  0.83  1.0
  Zn  Zn2  2  0.06  0.61  0.12  1.0
  Zn  Zn3  2  0.06  0.61  0.22  1.0
  Zn  Zn4  2  0.2  0.74  0.88  1.0
  Zn  Zn5  2  0.2  0.74  0.78  1.0
  Zn  Zn6  2  0.43  0.79  0.83  1.0
  Zn  Zn7  2  0.44  0.13  0.83  1.0

Ba Ba Ba Ba Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn