data_Ba2TaAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   3.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaAl
_chemical_formula_sum   'Ba2 Ta1 Al1'
_cell_volume   119.01
_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  0.66  0.63  0.7  1.0
  Ba  Ba2  1  0.66  0.37  0.7  1.0
  Ta  Ta3  1  0.32  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ba2TaAl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   115.53
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaAl
_chemical_formula_sum   'Ba2 Ta1 Al1'
_cell_volume   119.01
_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  0.7  0.66  0.37  1.0
  Ba  Ba1  1  0.7  0.66  0.63  1.0
  Ta  Ta2  1  -0.0  0.32  0.0  1.0
  Al  Al3  1  0.0  0.0  0.0  1.0

Ba Ba Ta Al