data_TaAl2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   3.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Tl
_chemical_formula_sum   'Ta1 Al2 Tl1'
_cell_volume   75.08
_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  Ta2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.49  0.9  0.5  1.0
  Al  Al1  1  0.49  0.1  0.5  1.0
  Tl  Tl3  1  0.97  0.0  0.0  1.0

data_TaAl2Tl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.15
_cell_length_b   3.0
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   109.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TaAl2Tl
_chemical_formula_sum   'Ta1 Al2 Tl1'
_cell_volume   75.08
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ta0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.49  0.5  0.1  1.0
  Al  Al2  1  0.49  0.5  0.9  1.0
  Tl  Tl3  1  0.97  0.0  0.0  1.0

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