data_TiTlNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   143.96
_cell_angle_beta   131.36
_cell_angle_gamma   62.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlNi
_chemical_formula_sum   'Ti1 Tl1 Ni1'
_cell_volume   51.09
_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  0.56  1.0
  Tl  Tl2  1  0.0  0.0  0.81  1.0
  Ni  Ni0  1  0.0  0.0  0.02  1.0

data_TiTlNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.03
_cell_length_c   4.89
_cell_angle_alpha   114.32
_cell_angle_beta   108.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTlNi
_chemical_formula_sum   'Ti1 Tl1 Ni1'
_cell_volume   51.09
_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  0.44  0.44  0.44  1.0
  Tl  Tl1  1  0.19  0.19  0.19  1.0
  Ni  Ni2  1  0.98  0.98  0.98  1.0

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