data_Ti2TlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   137.56
_cell_angle_beta   129.38
_cell_angle_gamma   68.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlNi
_chemical_formula_sum   'Ti2 Tl1 Ni1'
_cell_volume   66.77
_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  0.83  0.0  0.96  1.0
  Ti  Ti2  1  0.0  0.17  0.24  1.0
  Tl  Tl3  1  0.0  0.0  0.2  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0

data_Ti2TlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.33
_cell_length_c   5.07
_cell_angle_alpha   115.31
_cell_angle_beta   111.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlNi
_chemical_formula_sum   'Ti2 Tl1 Ni1'
_cell_volume   66.77
_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  0.76  0.93  0.93  1.0
  Ti  Ti1  1  0.87  0.04  0.87  1.0
  Tl  Tl2  1  0.8  0.8  0.8  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

Ti Ti Tl Ni