data_Ti2CdAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   136.45
_cell_angle_beta   124.79
_cell_angle_gamma   72.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdAs
_chemical_formula_sum   'Ti2 Cd1 As1'
_cell_volume   70.79
_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  0.0  0.33  0.22  1.0
  Ti  Ti3  1  0.87  0.0  0.83  1.0
  Cd  Cd1  1  0.0  0.0  0.05  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Ti2CdAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.67
_cell_length_c   5.04
_cell_angle_alpha   117.61
_cell_angle_beta   111.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CdAs
_chemical_formula_sum   'Ti2 Cd1 As1'
_cell_volume   70.79
_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  0.04  0.17  0.04  1.0
  Ti  Ti1  1  0.78  0.11  0.11  1.0
  Cd  Cd2  1  0.95  0.95  0.95  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Ti Ti Cd As