data_Sc2TiCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   5.88
_cell_angle_alpha   144.91
_cell_angle_beta   132.18
_cell_angle_gamma   60.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiCd
_chemical_formula_sum   'Sc2 Ti1 Cd1'
_cell_volume   85.83
_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
  Sc  Sc1  1  0.0  0.0  0.02  1.0
  Sc  Sc2  1  0.77  0.0  0.61  1.0
  Ti  Ti3  1  0.0  0.0  0.2  1.0
  Cd  Cd0  1  0.0  0.38  0.47  1.0

data_Sc2TiCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.77
_cell_length_c   5.88
_cell_angle_alpha   113.91
_cell_angle_beta   107.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiCd
_chemical_formula_sum   'Sc2 Ti1 Cd1'
_cell_volume   85.83
_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
  Sc  Sc0  1  0.16  0.39  0.16  1.0
  Sc  Sc1  1  0.98  0.98  0.98  1.0
  Ti  Ti2  1  0.8  0.8  0.8  1.0
  Cd  Cd3  1  0.53  0.91  0.91  1.0

Sc Sc Ti Cd