data_Ba2AlZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlZn
_chemical_formula_sum   'Ba2 Al1 Zn1'
_cell_volume   141.66
_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  Ba1  1  0.0  0.94  0.05  1.0
  Ba  Ba2  1  0.94  0.0  0.05  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.94  0.94  0.0  1.0

data_Ba2AlZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.31
_cell_length_b   8.31
_cell_length_c   4.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2AlZn
_chemical_formula_sum   'Ba4 Al2 Zn2'
_cell_volume   283.33
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.47  0.47  0.05  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Zn  Zn2  2  0.44  0.5  0.0  1.0

Ba Ba Al Zn
Ba Ba Al Zn 0 3 - o o 0 2 o + o 1 3 o - o 1 2 + o o 