data_Sc2CdB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   138.08
_cell_angle_beta   121.91
_cell_angle_gamma   74.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CdB
_chemical_formula_sum   'Sc2 Cd1 B1'
_cell_volume   76.84
_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  Sc2  1  0.85  0.0  0.62  1.0
  Sc  Sc3  1  0.0  0.51  0.51  1.0
  Cd  Cd1  1  0.0  0.0  0.13  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sc2CdB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   5.03
_cell_length_c   5.18
_cell_angle_alpha   119.05
_cell_angle_beta   110.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CdB
_chemical_formula_sum   'Sc2 Cd1 B1'
_cell_volume   76.84
_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  0.0  0.62  0.77  1.0
  Sc  Sc1  1  0.49  0.99  0.99  1.0
  Cd  Cd2  1  0.0  0.13  0.13  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sc Sc Cd B
Sc Sc Cd B 0 3 + o + 0 1 + - o 1 3 o + + 1 3 o o o 1 2 o + + 1 2 o o o 2 3 o o o 