data_TiTl2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87
_cell_length_b   8.87
_cell_length_c   8.87
_cell_angle_alpha   20.87
_cell_angle_beta   20.87
_cell_angle_gamma   20.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Ni
_chemical_formula_sum   'Ti1 Tl2 Ni1'
_cell_volume   77.69
_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  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.33  1.0
  Tl  Tl3  1  0.0  0.0  0.71  1.0
  Ni  Ni0  1  0.0  0.0  0.02  1.0

data_TiTl2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   3.22
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   102.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiTl2Ni
_chemical_formula_sum   'Ti2 Tl4 Ni2'
_cell_volume   155.37
_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  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.29  1.0
  Tl  Tl2  2  0.0  0.0  0.67  1.0
  Ni  Ni3  2  0.0  0.0  0.98  1.0

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