data_ZrMn4Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn4Cd
_chemical_formula_sum   'Zr1 Mn4 Cd1'
_cell_volume   83.35
_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  Zr5  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.6  0.6  0.33  1.0
  Mn  Mn2  1  0.6  0.33  0.6  1.0
  Mn  Mn3  1  0.33  0.6  0.6  1.0
  Mn  Mn4  1  0.33  0.33  0.33  1.0
  Cd  Cd0  1  0.73  0.73  0.73  1.0

data_ZrMn4Cd
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrMn4Cd
_chemical_formula_sum   'Zr3 Mn12 Cd3'
_cell_volume   250.04
_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  0.0  1.0
  Mn  Mn1  9  0.18  0.09  0.49  1.0
  Mn  Mn2  3  0.0  0.0  0.67  1.0
  Cd  Cd3  3  0.0  0.0  0.27  1.0

Zr Mn Mn Mn Mn Cd
ZrMn4Cd crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 9-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), and three equivalent Cd(1) atoms. All Zr(1)-Mn(1) bond lengths are 2.76 Å. All Zr(1)-Mn(2) bond lengths are 2.83 Å. All Zr(1)-Cd(1) bond lengths are 2.94 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Zr(1), one Mn(2), two equivalent Mn(1), and one Cd(1) atom. The Mn(1)-Mn(2) bond length is 2.34 Å. Both Mn(1)-Mn(1) bond lengths are 1.35 Å. The Mn(1)-Cd(1) bond length is 2.46 Å. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Mn(1), and three equivalent Cd(1) atoms. All Mn(2)-Cd(1) bond lengths are 2.96 Å. Cd(1) is bonded in a 3-coordinate geometry to three equivalent Zr(1), three equivalent Mn(1), and three equivalent Mn(2) atoms.