data_Ba2AlTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   7.39
_cell_angle_alpha   102.07
_cell_angle_beta   102.07
_cell_angle_gamma   42.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlTl
_chemical_formula_sum   'Ba2 Al1 Tl1'
_cell_volume   167.38
_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  0.51  0.0  0.47  1.0
  Ba  Ba2  1  0.74  0.0  0.73  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.63  0.0  0.6  1.0

data_Ba2AlTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   5.86
_cell_length_c   7.39
_cell_angle_alpha   102.07
_cell_angle_beta   90.0
_cell_angle_gamma   111.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlTl
_chemical_formula_sum   'Ba2 Al1 Tl1'
_cell_volume   167.38
_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  0.0  0.26  0.27  1.0
  Ba  Ba1  1  0.0  0.49  0.53  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.37  0.4  1.0

Ba Ba Al Tl
Ba Ba Al Tl 0 3 o o o 1 3 o o o 1 2 + o + 