data_Ti2InNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   4.71
_cell_angle_alpha   112.57
_cell_angle_beta   112.57
_cell_angle_gamma   34.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InNi
_chemical_formula_sum   'Ti2 In1 Ni1'
_cell_volume   66.73
_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  0.8  0.0  0.05  1.0
  Ti  Ti3  1  0.01  0.0  0.96  1.0
  In  In0  1  0.19  0.0  0.36  1.0
  Ni  Ni1  1  0.24  0.0  0.1  1.0

data_Ti2InNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.71
_cell_length_c   5.25
_cell_angle_alpha   112.57
_cell_angle_beta   107.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2InNi
_chemical_formula_sum   'Ti2 In1 Ni1'
_cell_volume   66.73
_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  0.0  0.05  0.8  1.0
  Ti  Ti1  1  0.0  0.96  0.01  1.0
  In  In2  1  0.0  0.36  0.19  1.0
  Ni  Ni3  1  0.0  0.1  0.24  1.0

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