data_Ti2CdNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.91
_cell_length_c   4.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdNi
_chemical_formula_sum   'Ti2 Cd1 Ni1'
_cell_volume   61.56
_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  0.89  0.95  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.95  0.09  1.0
  Ni  Ni1  1  0.89  0.0  0.09  1.0

data_Ti2CdNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.91
_cell_length_c   4.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdNi
_chemical_formula_sum   'Ti2 Cd1 Ni1'
_cell_volume   61.56
_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  0.0  0.0  1.0
  Ti  Ti1  1  0.89  0.95  -0.0  1.0
  Cd  Cd2  1  0.0  0.95  0.09  1.0
  Ni  Ni3  1  0.89  0.0  0.09  1.0

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