data_Li2ScCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   133.61
_cell_angle_beta   124.79
_cell_angle_gamma   74.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScCd
_chemical_formula_sum   'Li2 Sc1 Cd1'
_cell_volume   78.47
_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
  Li  Li1  1  0.0  0.0  0.07  1.0
  Li  Li2  1  0.02  0.0  0.87  1.0
  Sc  Sc3  1  0.0  0.0  0.05  1.0
  Cd  Cd0  1  0.0  0.38  0.16  1.0

data_Li2ScCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.76
_cell_length_c   5.13
_cell_angle_alpha   117.61
_cell_angle_beta   113.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScCd
_chemical_formula_sum   'Li2 Sc1 Cd1'
_cell_volume   78.47
_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
  Li  Li0  1  0.0  0.07  0.07  1.0
  Li  Li1  1  0.0  0.87  0.85  1.0
  Sc  Sc2  1  0.0  0.05  0.05  1.0
  Cd  Cd3  1  0.62  0.78  0.78  1.0

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