data_MgTi2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   134.74
_cell_angle_beta   134.74
_cell_angle_gamma   65.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Tl
_chemical_formula_sum   'Mg1 Ti2 Tl1'
_cell_volume   77.95
_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  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.08  0.0  0.26  1.0
  Ti  Ti2  1  0.0  0.0  0.52  1.0
  Tl  Tl3  1  0.0  0.08  0.26  1.0

data_MgTi2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.39
_cell_angle_alpha   112.63
_cell_angle_beta   112.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2Tl
_chemical_formula_sum   'Mg1 Ti2 Tl1'
_cell_volume   77.95
_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  Mg0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.48  0.0  0.48  1.0
  Ti  Ti2  1  0.74  0.0  0.81  1.0
  Tl  Tl3  1  0.81  0.08  0.81  1.0

Mg Ti Ti Tl