data_LaCd4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77
_cell_length_b   8.77
_cell_length_c   8.77
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCd4
_chemical_formula_sum   'La4 Cd16'
_cell_volume   519.45
_cell_formula_units_Z   4
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
  La  La16  1  0.1  0.9  0.9  1.0
  La  La17  1  0.17  0.17  0.17  1.0
  La  La18  1  0.9  0.9  0.1  1.0
  La  La19  1  0.9  0.1  0.9  1.0
  Cd  Cd0  1  0.92  0.08  0.08  1.0
  Cd  Cd1  1  0.98  0.98  0.98  1.0
  Cd  Cd2  1  0.08  0.08  0.92  1.0
  Cd  Cd3  1  0.08  0.92  0.08  1.0
  Cd  Cd4  1  0.0  0.0  0.53  1.0
  Cd  Cd5  1  0.0  0.0  0.59  1.0
  Cd  Cd6  1  0.0  0.53  0.0  1.0
  Cd  Cd7  1  0.0  0.59  0.0  1.0
  Cd  Cd8  1  0.59  0.0  0.0  1.0
  Cd  Cd9  1  0.53  0.0  0.0  1.0
  Cd  Cd10  1  0.0  0.06  0.53  1.0
  Cd  Cd11  1  0.06  0.0  0.53  1.0
  Cd  Cd12  1  0.06  0.53  0.0  1.0
  Cd  Cd13  1  0.0  0.53  0.06  1.0
  Cd  Cd14  1  0.53  0.06  0.0  1.0
  Cd  Cd15  1  0.53  0.0  0.06  1.0

data_LaCd4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.32
_cell_length_b   14.32
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaCd4
_chemical_formula_sum   'La12 Cd48'
_cell_volume   1558.34
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  La  La0  9  0.14  0.07  0.97  1.0
  La  La1  3  0.0  0.0  0.17  1.0
  Cd  Cd2  18  0.13  0.33  0.87  1.0
  Cd  Cd3  9  0.02  0.51  0.51  1.0
  Cd  Cd4  9  0.05  0.11  0.03  1.0
  Cd  Cd5  9  0.06  0.53  0.53  1.0
  Cd  Cd6  3  0.0  0.0  0.98  1.0

La La La La Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd Cd