data_Ba2TaAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   6.26
_cell_angle_alpha   134.41
_cell_angle_beta   134.41
_cell_angle_gamma   66.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaAl
_chemical_formula_sum   'Ba2 Ta1 Al1'
_cell_volume   123.43
_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  0.43  0.0  0.62  1.0
  Ba  Ba2  1  0.0  0.43  0.62  1.0
  Ta  Ta3  1  0.0  0.0  0.24  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ba2TaAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   123.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TaAl
_chemical_formula_sum   'Ba4 Ta2 Al2'
_cell_volume   246.87
_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  0.29  0.29  0.19  1.0
  Ta  Ta1  2  0.0  0.0  0.24  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0

Ba Ba Ta Al