data_TiNb2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   140.53
_cell_angle_beta   127.55
_cell_angle_gamma   67.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Tl
_chemical_formula_sum   'Ti1 Nb2 Tl1'
_cell_volume   75.45
_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  0.57  1.0
  Nb  Nb0  1  0.0  0.0  0.73  1.0
  Nb  Nb1  1  0.0  0.36  0.21  1.0
  Tl  Tl3  1  0.8  0.0  0.23  1.0

data_TiNb2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   4.72
_cell_length_c   5.34
_cell_angle_alpha   116.22
_cell_angle_beta   109.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Tl
_chemical_formula_sum   'Ti1 Nb2 Tl1'
_cell_volume   75.45
_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  0.43  0.43  0.43  1.0
  Nb  Nb1  1  0.27  0.27  0.27  1.0
  Nb  Nb2  1  0.79  0.14  0.14  1.0
  Tl  Tl3  1  0.57  0.77  0.57  1.0

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