data_MnAlTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   5.1
_cell_angle_alpha   110.55
_cell_angle_beta   110.55
_cell_angle_gamma   29.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlTl2
_chemical_formula_sum   'Mn1 Al1 Tl2'
_cell_volume   89.71
_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  Mn1  1  0.84  0.0  0.19  1.0
  Al  Al0  1  0.62  0.0  0.28  1.0
  Tl  Tl2  1  0.3  0.0  0.21  1.0
  Tl  Tl3  1  0.54  0.0  0.46  1.0

data_MnAlTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.1
_cell_length_c   6.23
_cell_angle_alpha   110.55
_cell_angle_beta   104.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlTl2
_chemical_formula_sum   'Mn1 Al1 Tl2'
_cell_volume   89.71
_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  Mn0  1  0.0  0.19  0.84  1.0
  Al  Al1  1  0.0  0.28  0.62  1.0
  Tl  Tl2  1  0.0  0.21  0.3  1.0
  Tl  Tl3  1  0.0  0.46  0.54  1.0

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