data_TiCd2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.07
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   102.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2Ge
_chemical_formula_sum   'Ti1 Cd2 Ge1'
_cell_volume   79.64
_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  0.23  0.0  0.46  1.0
  Cd  Cd0  1  0.67  0.03  0.44  1.0
  Cd  Cd1  1  0.67  0.0  0.58  1.0
  Ge  Ge2  1  0.77  0.03  0.69  1.0

data_TiCd2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.07
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   102.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCd2Ge
_chemical_formula_sum   'Ti1 Cd2 Ge1'
_cell_volume   79.64
_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  0.23  0.0  0.46  1.0
  Cd  Cd1  1  0.67  0.0  0.58  1.0
  Cd  Cd2  1  0.67  0.03  0.44  1.0
  Ge  Ge3  1  0.77  0.03  0.69  1.0

Ti Cd Cd Ge
Ti Cd Cd Ge 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 