data_BaCd4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd4Sn
_chemical_formula_sum   'Ba1 Cd4 Sn1'
_cell_volume   168.83
_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
  Ba  Ba0  1  0.19  0.19  0.19  1.0
  Cd  Cd1  1  0.29  0.29  0.49  1.0
  Cd  Cd2  1  0.29  0.49  0.29  1.0
  Cd  Cd3  1  0.49  0.29  0.29  1.0
  Cd  Cd4  1  0.49  0.49  0.49  1.0
  Sn  Sn5  1  0.0  0.0  0.0  1.0

data_BaCd4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   15.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCd4Sn
_chemical_formula_sum   'Ba3 Cd12 Sn3'
_cell_volume   506.48
_cell_formula_units_Z   3
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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Ba  Ba0  3  0.0  0.0  0.81  1.0
  Cd  Cd1  9  0.07  0.13  0.65  1.0
  Cd  Cd2  3  0.0  0.0  0.51  1.0
  Sn  Sn3  3  0.0  0.0  0.0  1.0

Ba Cd Cd Cd Cd Sn
BaCd4Sn crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent Cd(1), three equivalent Cd(2), and one Sn(1) atom. All Ba(1)-Cd(1) bond lengths are 2.54 Å. All Ba(1)-Cd(2) bond lengths are 3.64 Å. The Ba(1)-Sn(1) bond length is 2.94 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 4-coordinate geometry to one Ba(1), one Cd(2), two equivalent Cd(1), and one Sn(1) atom. The Cd(1)-Cd(2) bond length is 2.12 Å. Both Cd(1)-Cd(1) bond lengths are 1.22 Å. The Cd(1)-Sn(1) bond length is 2.89 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to three equivalent Ba(1) and three equivalent Cd(1) atoms. Sn(1) is bonded in a trigonal pyramidal geometry to one Ba(1) and three equivalent Cd(1) atoms.