data_Sc3Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Cd
_chemical_formula_sum   'Sc6 Cd2'
_cell_volume   187.72
_cell_formula_units_Z   2
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  Sc2  1  0.24  0.3  0.88  1.0
  Sc  Sc3  1  0.6  0.13  0.88  1.0
  Sc  Sc4  1  0.87  0.13  0.88  1.0
  Sc  Sc5  1  0.24  0.7  0.29  1.0
  Sc  Sc6  1  0.87  0.87  0.29  1.0
  Sc  Sc7  1  0.6  0.87  0.29  1.0
  Cd  Cd0  1  0.24  0.99  0.88  1.0
  Cd  Cd1  1  0.24  0.01  0.29  1.0

data_Sc3Cd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.17
_cell_length_b   6.47
_cell_length_c   6.48
_cell_angle_alpha   119.96
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc3Cd
_chemical_formula_sum   'Sc6 Cd2'
_cell_volume   187.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.13  0.5  1.0
  Sc  Sc1  2  0.21  0.13  0.76  1.0
  Sc  Sc2  2  0.21  0.3  0.3  1.0
  Cd  Cd3  2  0.21  0.99  0.99  1.0

Sc Sc Sc Sc Sc Sc Cd Cd
Sc Sc Sc Sc Sc Sc Cd Cd 0 2 - o o 0 6 o - o 1 2 o o o 1 6 o - o 3 7 o + o 3 5 o o o 4 5 o o o 4 7 + + o 6 7 o + + 