data_TiMn2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   4.24
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   98.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Tl
_chemical_formula_sum   'Ti1 Mn2 Tl1'
_cell_volume   62.95
_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
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.16  0.12  0.98  1.0
  Mn  Mn1  1  0.96  0.12  0.23  1.0
  Tl  Tl3  1  0.06  0.0  0.6  1.0

data_TiMn2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.24
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   98.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Tl
_chemical_formula_sum   'Ti1 Mn2 Tl1'
_cell_volume   62.95
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.16  0.12  0.98  1.0
  Mn  Mn2  1  0.96  0.12  0.23  1.0
  Tl  Tl3  1  0.06  0.0  0.6  1.0

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