data_TiCdGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   5.46
_cell_angle_alpha   100.5
_cell_angle_beta   100.5
_cell_angle_gamma   37.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdGe2
_chemical_formula_sum   'Ti1 Cd1 Ge2'
_cell_volume   76.17
_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  0.07  0.0  0.68  1.0
  Ge  Ge1  1  0.58  0.0  0.04  1.0
  Ge  Ge2  1  0.57  0.0  0.33  1.0

data_TiCdGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.85
_cell_length_c   5.46
_cell_angle_alpha   100.5
_cell_angle_beta   90.0
_cell_angle_gamma   108.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCdGe2
_chemical_formula_sum   'Ti1 Cd1 Ge2'
_cell_volume   76.17
_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
  Cd  Cd1  1  0.0  0.93  0.32  1.0
  Ge  Ge2  1  0.0  0.42  0.96  1.0
  Ge  Ge3  1  0.0  0.43  0.67  1.0

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