data_Ba3(AlAs2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57
_cell_length_b   11.98
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3(AlAs2)2
_chemical_formula_sum   'Ba12 Al8 As16'
_cell_volume   1090.68
_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  0.4  0.93  0.35  1.0
  Ba  Ba1  1  0.62  0.07  0.67  1.0
  Ba  Ba2  1  0.17  0.92  0.68  1.0
  Ba  Ba3  1  0.95  0.06  0.36  1.0
  Ba  Ba4  1  0.17  0.06  0.68  1.0
  Ba  Ba5  1  0.95  0.92  0.36  1.0
  Ba  Ba6  1  0.4  0.07  0.35  1.0
  Ba  Ba7  1  0.62  0.93  0.67  1.0
  Ba  Ba8  1  0.49  1.0  0.89  1.0
  Ba  Ba9  1  0.71  1.0  0.15  1.0
  Ba  Ba10  1  0.08  0.99  0.14  1.0
  Ba  Ba11  1  0.86  0.99  0.87  1.0
  Al  Al12  1  0.24  0.5  0.45  1.0
  Al  Al13  1  0.45  0.49  0.57  1.0
  Al  Al14  1  0.33  0.5  0.58  1.0
  Al  Al15  1  0.12  0.48  0.46  1.0
  Al  Al16  1  0.33  0.48  0.58  1.0
  Al  Al17  1  0.12  0.5  0.46  1.0
  Al  Al18  1  0.24  0.49  0.45  1.0
  Al  Al19  1  0.45  0.5  0.57  1.0
  As  As20  1  0.98  0.7  0.36  1.0
  As  As21  1  0.19  0.28  0.66  1.0
  As  As22  1  0.59  0.71  0.67  1.0
  As  As23  1  0.37  0.28  0.37  1.0
  As  As24  1  0.59  0.28  0.67  1.0
  As  As25  1  0.37  0.71  0.37  1.0
  As  As26  1  0.98  0.28  0.36  1.0
  As  As27  1  0.19  0.7  0.66  1.0
  As  As28  1  0.16  1.0  0.69  1.0
  As  As29  1  0.37  1.0  0.35  1.0
  As  As30  1  0.41  0.99  0.34  1.0
  As  As31  1  0.2  0.99  0.68  1.0
  As  As32  1  0.87  1.0  0.92  1.0
  As  As33  1  0.09  1.0  0.09  1.0
  As  As34  1  0.69  0.99  0.11  1.0
  As  As35  1  0.48  0.99  0.93  1.0

data_Ba3(AlAs2)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.57
_cell_length_b   11.98
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3(AlAs2)2
_chemical_formula_sum   'Ba12 Al8 As16'
_cell_volume   1090.68
_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  0.12  0.43  0.33  1.0
  Ba  Ba1  2  0.12  0.57  0.33  1.0
  Ba  Ba2  2  0.21  0.5  0.87  1.0
  Ba  Ba3  2  0.33  0.57  0.65  1.0
  Ba  Ba4  2  0.33  0.43  0.65  1.0
  Ba  Ba5  2  0.42  0.5  0.14  1.0
  Al  Al6  2  0.05  0.0  0.57  1.0
  Al  Al7  2  0.05  0.99  0.57  1.0
  Al  Al8  2  0.17  0.01  0.55  1.0
  Al  Al9  2  0.17  1.0  0.55  1.0
  As  As10  2  0.09  0.5  0.34  1.0
  As  As11  2  0.09  0.79  0.36  1.0
  As  As12  2  0.09  0.22  0.36  1.0
  As  As13  2  0.13  0.5  0.32  1.0
  As  As14  2  0.19  0.5  0.92  1.0
  As  As15  2  0.31  0.22  0.66  1.0
  As  As16  2  0.31  0.79  0.66  1.0
  As  As17  2  0.41  0.5  0.09  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Ba Al Al Al Al Al Al Al Al As As As As As As As As As As As As As As As As