data_Ta2AlTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86
_cell_length_b   9.86
_cell_length_c   9.86
_cell_angle_alpha   17.63
_cell_angle_beta   17.63
_cell_angle_gamma   17.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2AlTl
_chemical_formula_sum   'Ta2 Al1 Tl1'
_cell_volume   76.74
_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
  Ta  Ta1  1  0.0  0.0  0.72  1.0
  Ta  Ta2  1  0.0  0.0  0.39  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.55  1.0

data_Ta2AlTl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   3.02
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   100.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2AlTl
_chemical_formula_sum   'Ta4 Al2 Tl2'
_cell_volume   153.49
_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
  Ta  Ta0  2  0.0  0.0  0.28  1.0
  Ta  Ta1  2  0.0  0.0  0.61  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0
  Tl  Tl3  2  0.0  0.0  0.45  1.0

Ta Ta Al Tl
Ta Ta Al Tl 0 3 o o o 0 2 o o + 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 