data_BaAl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2O4
_chemical_formula_sum   'Ba2 Al4 O8'
_cell_volume   214.87
_cell_formula_units_Z   2
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  Ba4  1  0.0  0.0  0.24  1.0
  Ba  Ba5  1  0.0  0.0  0.73  1.0
  Al  Al0  1  0.0  0.04  0.48  1.0
  Al  Al1  1  0.63  0.52  0.97  1.0
  Al  Al2  1  0.63  0.52  0.49  1.0
  Al  Al3  1  0.0  0.04  0.0  1.0
  O  O6  1  0.86  0.0  0.48  1.0
  O  O7  1  0.3  0.94  0.0  1.0
  O  O8  1  0.93  0.61  0.0  1.0
  O  O9  1  0.7  0.94  0.48  1.0
  O  O10  1  0.07  0.61  0.48  1.0
  O  O11  1  0.0  0.04  0.24  1.0
  O  O12  1  0.63  0.52  0.73  1.0
  O  O13  1  0.39  0.0  0.0  1.0

data_BaAl2O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2O4
_chemical_formula_sum   'Ba2 Al4 O8'
_cell_volume   214.87
_cell_formula_units_Z   2
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  0.0  0.0  0.24  1.0
  Ba  Ba1  1  0.0  0.0  0.73  1.0
  Al  Al2  1  0.0  0.04  0.0  1.0
  Al  Al3  1  0.0  0.04  0.48  1.0
  Al  Al4  1  0.63  0.52  0.49  1.0
  Al  Al5  1  0.63  0.52  0.97  1.0
  O  O6  1  0.0  0.04  0.24  1.0
  O  O7  1  0.07  0.61  0.48  1.0
  O  O8  1  0.3  0.94  0.0  1.0
  O  O9  1  0.39  0.0  0.0  1.0
  O  O10  1  0.63  0.52  0.73  1.0
  O  O11  1  0.7  0.94  0.48  1.0
  O  O12  1  0.86  0.0  0.48  1.0
  O  O13  1  0.93  0.61  0.0  1.0

Ba Ba Al Al Al Al O O O O O O O O
Ba Ba Al Al Al Al O O O O O O O O 0 11 o o o 0 5 o o o 1 9 - - o 1 12 - - o 1 2 o o o 1 6 - o o 1 5 o o + 2 6 - o o 2 4 - - o 2 10 o - o 3 8 o o + 3 5 + + + 3 12 o o o 4 6 o + o 4 9 o o o 4 10 + o o 4 12 o o o 5 13 o o o 5 7 o - o 5 8 - - o 5 11 o o o 6 9 o - o 7 13 o + o 