data_Mn4CdTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4CdTe
_chemical_formula_sum   'Mn4 Cd1 Te1'
_cell_volume   92.64
_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
  Mn  Mn1  1  0.49  0.49  0.69  1.0
  Mn  Mn2  1  0.49  0.69  0.49  1.0
  Mn  Mn3  1  0.69  0.49  0.49  1.0
  Mn  Mn4  1  0.69  0.69  0.69  1.0
  Cd  Cd0  1  0.0  0.0  0.0  1.0
  Te  Te5  1  0.39  0.39  0.39  1.0

data_Mn4CdTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   12.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mn4CdTe
_chemical_formula_sum   'Mn12 Cd3 Te3'
_cell_volume   277.92
_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
  Mn  Mn0  9  0.07  0.14  0.44  1.0
  Mn  Mn1  3  0.0  0.0  0.31  1.0
  Cd  Cd2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.61  1.0

Mn Mn Mn Mn Cd Te
Mn Mn Mn Mn Cd Te 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + o + 0 4 o + + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + + o 1 4 o + + 1 5 o o o 2 3 o o o 2 4 + + o 2 4 + o + 2 5 o o o 3 4 + + o 3 4 + o + 3 4 o + + 4 5 - o o 4 5 o - o 4 5 o o - 
Mn4CdTe crystallizes in the trigonal R3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to one Mn(2), two equivalent Mn(1), two equivalent Cd(1), and two equivalent Te(1) atoms. The Mn(1)-Mn(2) bond length is 1.78 Å. Both Mn(1)-Mn(1) bond lengths are 1.03 Å. Both Mn(1)-Cd(1) bond lengths are 3.01 Å. There is one shorter (2.20 Å) and one longer (3.09 Å) Mn(1)-Te(1) bond length. In the second Mn site, Mn(2) is bonded in a 9-coordinate geometry to three equivalent Mn(1), three equivalent Cd(1), and three equivalent Te(1) atoms. All Mn(2)-Cd(1) bond lengths are 2.95 Å. All Mn(2)-Te(1) bond lengths are 2.95 Å. Cd(1) is bonded in a 12-coordinate geometry to three equivalent Mn(2), six equivalent Mn(1), and three equivalent Te(1) atoms. All Cd(1)-Te(1) bond lengths are 3.01 Å. Te(1) is bonded to three equivalent Mn(2), six equivalent Mn(1), and three equivalent Cd(1) atoms to form a mixture of distorted edge and corner-sharing TeMn9Cd3 cuboctahedra.