data_TiNbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   142.31
_cell_angle_beta   142.31
_cell_angle_gamma   54.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbTl
_chemical_formula_sum   'Ti1 Nb1 Tl1'
_cell_volume   58.72
_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  Ti1  1  0.0  0.0  0.31  1.0
  Nb  Nb0  1  0.0  0.0  0.51  1.0
  Tl  Tl2  1  0.0  0.0  0.43  1.0

data_TiNbTl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   117.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiNbTl
_chemical_formula_sum   'Ti2 Nb2 Tl2'
_cell_volume   117.45
_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
  Ti  Ti0  2  0.0  0.0  0.69  1.0
  Nb  Nb1  2  0.0  0.0  0.49  1.0
  Tl  Tl2  2  0.0  0.0  0.57  1.0

Ti Nb Tl
Ti Nb Tl 0 2 o o o 1 2 o o o 