data_CaSc2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.93
_cell_length_b   10.93
_cell_length_c   10.93
_cell_angle_alpha   18.05
_cell_angle_beta   18.05
_cell_angle_gamma   18.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Cd
_chemical_formula_sum   'Ca1 Sc2 Cd1'
_cell_volume   109.47
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.75  1.0
  Sc  Sc3  1  0.0  0.0  0.5  1.0
  Cd  Cd1  1  0.0  0.0  0.12  1.0

data_CaSc2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.94
_cell_length_b   3.43
_cell_length_c   10.93
_cell_angle_alpha   90.0
_cell_angle_beta   100.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSc2Cd
_chemical_formula_sum   'Ca2 Sc4 Cd2'
_cell_volume   218.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  -0.0  0.0  0.25  1.0
  Sc  Sc2  2  0.0  0.0  0.5  1.0
  Cd  Cd3  2  -0.0  0.0  0.88  1.0

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