data_Al2TlCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   140.78
_cell_angle_beta   130.37
_cell_angle_gamma   65.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlCr
_chemical_formula_sum   'Al2 Tl1 Cr1'
_cell_volume   66.86
_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
  Al  Al0  1  0.75  0.0  0.02  1.0
  Al  Al1  1  0.0  0.18  0.37  1.0
  Tl  Tl3  1  0.0  0.0  0.39  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0

data_Al2TlCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.37
_cell_length_c   5.2
_cell_angle_alpha   114.82
_cell_angle_beta   109.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TlCr
_chemical_formula_sum   'Al2 Tl1 Cr1'
_cell_volume   66.86
_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
  Al  Al0  1  0.0  0.02  0.27  1.0
  Al  Al1  1  0.82  0.18  0.18  1.0
  Tl  Tl2  1  0.0  0.39  0.39  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Al Al Tl Cr