data_ZrMnCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMnCd
_chemical_formula_sum   'Zr1 Mn1 Cd1'
_cell_volume   65.67
_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
  Zr  Zr2  1  0.8  0.8  0.8  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.2  0.2  0.2  1.0

data_ZrMnCd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrMnCd
_chemical_formula_sum   'Zr3 Mn3 Cd3'
_cell_volume   197.01
_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
  Zr  Zr0  3  0.0  0.0  0.2  1.0
  Mn  Mn1  3  0.0  0.0  0.0  1.0
  Cd  Cd2  3  0.0  0.0  0.8  1.0

Zr Mn Cd
Zr Mn Cd 0 2 o + + 0 2 + o + 0 2 + + o 0 1 + + + 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 
ZrMnCd is half-Heusler structured and crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 7-coordinate geometry to four equivalent Mn(1) and three equivalent Cd(1) atoms. There is one shorter (2.18 Å) and three longer (3.02 Å) Zr(1)-Mn(1) bond lengths. All Zr(1)-Cd(1) bond lengths are 2.71 Å. Mn(1) is bonded in a distorted linear geometry to four equivalent Zr(1) and four equivalent Cd(1) atoms. There is one shorter (2.24 Å) and three longer (2.99 Å) Mn(1)-Cd(1) bond lengths. Cd(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1) and four equivalent Mn(1) atoms.