data_CaYCrCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYCrCd
_chemical_formula_sum   'Ca1 Y1 Cr1 Cd1'
_cell_volume   98.71
_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
  Y  Y3  1  0.5  0.5  0.5  1.0
  Cr  Cr2  1  0.83  0.83  0.83  1.0
  Cd  Cd1  1  0.67  0.67  0.67  1.0

data_CaYCrCd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaYCrCd
_chemical_formula_sum   'Ca3 Y3 Cr3 Cd3'
_cell_volume   296.13
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.5  1.0
  Cr  Cr2  3  0.0  0.0  0.17  1.0
  Cd  Cd3  3  0.0  0.0  0.33  1.0

Ca Y Cr Cd
Ca Y Cr Cd 0 2 - - - 1 3 o o o 2 3 o o o 
CaYCrCd crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 4-coordinate geometry to one Cr(1) and three equivalent Cd(1) atoms. The Ca(1)-Cr(1) bond length is 2.11 Å. All Ca(1)-Cd(1) bond lengths are 3.00 Å. Y(1) is bonded in a distorted single-bond geometry to three equivalent Cr(1) and one Cd(1) atom. All Y(1)-Cr(1) bond lengths are 3.00 Å. The Y(1)-Cd(1) bond length is 2.11 Å. Cr(1) is bonded to one Ca(1), three equivalent Y(1), and one Cd(1) atom to form distorted CrCaY3Cd trigonal bipyramids that share corners with six equivalent Cr(1)CaY3Cd trigonal bipyramids and edges with three equivalent Cd(1)Ca3YCr trigonal bipyramids. The Cr(1)-Cd(1) bond length is 2.11 Å. Cd(1) is bonded to three equivalent Ca(1), one Y(1), and one Cr(1) atom to form distorted CdCa3YCr trigonal bipyramids that share corners with six equivalent Cd(1)Ca3YCr trigonal bipyramids and edges with three equivalent Cr(1)CaY3Cd trigonal bipyramids.