data_BaAl2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   121.66
_cell_angle_beta   121.66
_cell_angle_gamma   87.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Tl
_chemical_formula_sum   'Ba1 Al2 Tl1'
_cell_volume   110.31
_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  Ba2  1  0.0  0.0  0.93  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.65  0.0  0.97  1.0
  Tl  Tl3  1  0.0  0.65  0.97  1.0

data_BaAl2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.43
_cell_angle_alpha   119.17
_cell_angle_beta   119.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Tl
_chemical_formula_sum   'Ba1 Al2 Tl1'
_cell_volume   110.31
_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  0.07  0.0  0.07  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Al  Al2  1  0.03  0.0  0.68  1.0
  Tl  Tl3  1  0.68  0.65  0.68  1.0

Ba Al Al Tl