data_BaCr4Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr4Cd
_chemical_formula_sum   'Ba1 Cr4 Cd1'
_cell_volume   102.28
_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  0.57  0.57  0.57  1.0
  Cr  Cr2  1  0.64  0.64  0.78  1.0
  Cr  Cr3  1  0.64  0.78  0.64  1.0
  Cr  Cr4  1  0.78  0.64  0.64  1.0
  Cr  Cr5  1  0.78  0.78  0.78  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0

data_BaCr4Cd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCr4Cd
_chemical_formula_sum   'Ba3 Cr12 Cd3'
_cell_volume   306.83
_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  0.43  1.0
  Cr  Cr1  9  0.05  0.1  0.31  1.0
  Cr  Cr2  3  0.0  0.0  0.22  1.0
  Cd  Cd3  3  0.0  0.0  0.0  1.0

Ba Cr Cr Cr Cr Cd
BaCr4Cd crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 3-coordinate geometry to three equivalent Cr(1) and three equivalent Cr(2) atoms. All Ba(1)-Cr(1) bond lengths are 1.60 Å. All Ba(1)-Cr(2) bond lengths are 3.38 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to one Ba(1), one Cr(2), and two equivalent Cr(1) atoms. The Cr(1)-Cr(2) bond length is 1.32 Å. Both Cr(1)-Cr(1) bond lengths are 0.76 Å. In the second Cr site, Cr(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Cr(1), and one Cd(1) atom. The Cr(2)-Cd(1) bond length is 2.78 Å. Cd(1) is bonded in a 1-coordinate geometry to one Cr(2) atom.