data_AlTl2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.94
_cell_angle_alpha   99.95
_cell_angle_beta   99.95
_cell_angle_gamma   34.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Hg
_chemical_formula_sum   'Al1 Tl2 Hg1'
_cell_volume   105.51
_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  0.97  0.0  0.43  1.0
  Tl  Tl3  1  0.74  0.0  0.42  1.0
  Hg  Hg1  1  0.86  0.0  0.92  1.0

data_AlTl2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   5.65
_cell_length_c   5.94
_cell_angle_alpha   99.95
_cell_angle_beta   90.0
_cell_angle_gamma   107.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Hg
_chemical_formula_sum   'Al1 Tl2 Hg1'
_cell_volume   105.51
_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  0.0  0.03  0.57  1.0
  Tl  Tl2  1  0.0  0.26  0.58  1.0
  Hg  Hg3  1  0.0  0.14  0.08  1.0

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