data_MgAlTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   4.99
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlTl2
_chemical_formula_sum   'Mg1 Al1 Tl2'
_cell_volume   101.39
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.84  0.0  0.76  1.0
  Tl  Tl2  1  0.0  0.5  0.76  1.0
  Tl  Tl3  1  0.84  0.5  0.0  1.0

data_MgAlTl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.67
_cell_length_b   4.99
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MgAlTl2
_chemical_formula_sum   'Mg1 Al1 Tl2'
_cell_volume   101.39
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.84  0.0  0.76  1.0
  Tl  Tl2  1  0.0  0.5  0.76  1.0
  Tl  Tl3  1  0.84  0.5  0.0  1.0

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