data_TiCd2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.01
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2Ni
_chemical_formula_sum   'Ti1 Cd2 Ni1'
_cell_volume   68.78
_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  Ti3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.45  0.01  0.57  1.0
  Cd  Cd1  1  0.45  0.01  0.35  1.0
  Ni  Ni2  1  0.0  0.0  0.96  1.0

data_TiCd2Ni
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.9
_cell_length_b   4.01
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiCd2Ni
_chemical_formula_sum   'Ti1 Cd2 Ni1'
_cell_volume   68.78
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cd  Cd1  1  0.45  0.0  0.35  1.0
  Cd  Cd2  1  0.45  0.0  0.57  1.0
  Ni  Ni3  1  0.0  0.0  0.96  1.0

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