data_MnAl2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Tl
_chemical_formula_sum   'Mn1 Al2 Tl1'
_cell_volume   72.52
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.48  0.48  0.87  1.0
  Al  Al1  1  0.48  0.48  0.4  1.0
  Tl  Tl3  1  0.0  0.0  0.13  1.0

data_MnAl2Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAl2Tl
_chemical_formula_sum   'Mn2 Al4 Tl2'
_cell_volume   145.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Al  Al1  2  0.48  0.0  0.4  1.0
  Al  Al2  2  0.48  0.0  0.87  1.0
  Tl  Tl3  2  0.0  0.0  0.13  1.0

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