data_AlTl2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.35
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Cr
_chemical_formula_sum   'Al1 Tl2 Cr1'
_cell_volume   89.17
_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  0.0  0.0  1.0
  Tl  Tl2  1  0.17  0.18  0.0  1.0
  Tl  Tl3  1  0.17  0.0  0.37  1.0
  Cr  Cr1  1  0.0  0.18  0.37  1.0

data_AlTl2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.35
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Cr
_chemical_formula_sum   'Al1 Tl2 Cr1'
_cell_volume   89.17
_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  0.0  0.0  1.0
  Tl  Tl1  1  0.17  0.0  0.37  1.0
  Tl  Tl2  1  0.17  0.18  0.0  1.0
  Cr  Cr3  1  -0.0  0.18  0.37  1.0

Al Tl Tl Cr
Al Tl Tl Cr 0 1 o o o 2 3 o o o 