data_AlTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2
_chemical_formula_sum   'Al4 Tl8'
_cell_volume   359.59
_cell_formula_units_Z   4
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
  Al  Al0  1  0.33  0.92  0.58  1.0
  Al  Al1  1  0.0  0.84  0.9  1.0
  Al  Al2  1  0.0  0.84  0.78  1.0
  Al  Al3  1  0.33  0.92  0.46  1.0
  Tl  Tl4  1  0.0  0.0  0.68  1.0
  Tl  Tl5  1  0.0  0.0  0.0  1.0
  Tl  Tl6  1  0.55  0.74  0.02  1.0
  Tl  Tl7  1  0.77  0.02  0.34  1.0
  Tl  Tl8  1  0.45  0.74  0.02  1.0
  Tl  Tl9  1  0.0  0.05  0.02  1.0
  Tl  Tl10  1  0.33  0.72  0.34  1.0
  Tl  Tl11  1  0.88  0.02  0.34  1.0

data_AlTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2
_chemical_formula_sum   'Al4 Tl8'
_cell_volume   359.59
_cell_formula_units_Z   4
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
  Al  Al0  1  -0.0  0.84  0.78  1.0
  Al  Al1  1  -0.0  0.84  0.9  1.0
  Al  Al2  1  0.33  0.92  0.46  1.0
  Al  Al3  1  0.33  0.92  0.58  1.0
  Tl  Tl4  1  -0.0  0.05  0.02  1.0
  Tl  Tl5  1  0.0  0.0  0.0  1.0
  Tl  Tl6  1  0.0  0.0  0.68  1.0
  Tl  Tl7  1  0.33  0.72  0.34  1.0
  Tl  Tl8  1  0.45  0.74  0.02  1.0
  Tl  Tl9  1  0.55  0.74  0.02  1.0
  Tl  Tl10  1  0.77  0.02  0.34  1.0
  Tl  Tl11  1  0.88  0.02  0.34  1.0

Al Al Al Al Tl Tl Tl Tl Tl Tl Tl Tl
Al Al Al Al Tl Tl Tl Tl Tl Tl Tl Tl 0 3 o o o 1 2 o o o 2 4 o + o 3 10 o o o 5 9 o o o 6 8 o o o 7 11 o o o 