data_Ti2CdMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.14
_cell_angle_alpha   96.27
_cell_angle_beta   96.27
_cell_angle_gamma   32.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdMo
_chemical_formula_sum   'Ti2 Cd1 Mo1'
_cell_volume   69.79
_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  0.01  0.0  0.08  1.0
  Ti  Ti3  1  0.96  0.0  0.83  1.0
  Cd  Cd0  1  0.54  0.0  0.61  1.0
  Mo  Mo1  1  0.18  0.0  0.16  1.0

data_Ti2CdMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.06
_cell_length_c   5.14
_cell_angle_alpha   96.27
_cell_angle_beta   90.0
_cell_angle_gamma   106.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdMo
_chemical_formula_sum   'Ti2 Cd1 Mo1'
_cell_volume   69.79
_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  0.04  0.17  1.0
  Ti  Ti1  1  0.0  0.99  0.92  1.0
  Cd  Cd2  1  0.0  0.46  0.39  1.0
  Mo  Mo3  1  0.0  0.82  0.84  1.0

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