data_AlTl2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Cl
_chemical_formula_sum   'Al1 Tl2 Cl1'
_cell_volume   105.47
_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  0.93  0.01  0.71  1.0
  Tl  Tl3  1  0.93  0.99  0.71  1.0
  Cl  Cl1  1  0.87  0.0  0.0  1.0

data_AlTl2Cl
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.43
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlTl2Cl
_chemical_formula_sum   'Al1 Tl2 Cl1'
_cell_volume   105.51
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.71  0.01  0.93  1.0
  Cl  Cl2  1  -0.0  0.0  0.87  1.0

Al Tl Tl Cl
Al Tl Tl Cl 0 3 - o o 1 2 o - o 