data_Ba2TiAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   129.09
_cell_angle_beta   129.09
_cell_angle_gamma   74.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiAl
_chemical_formula_sum   'Ba2 Ti1 Al1'
_cell_volume   124.86
_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  0.57  0.0  0.37  1.0
  Ba  Ba2  1  0.0  0.0  0.74  1.0
  Ti  Ti3  1  0.0  0.57  0.37  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ba2TiAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.97
_cell_angle_alpha   115.46
_cell_angle_beta   115.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiAl
_chemical_formula_sum   'Ba2 Ti1 Al1'
_cell_volume   124.86
_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  0.37  0.8  0.8  1.0
  Ba  Ba1  1  0.74  0.74  0.74  1.0
  Ti  Ti2  1  0.8  0.37  0.8  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ba Ba Ti Al