data_Mg4CdAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4CdAs
_chemical_formula_sum   'Mg4 Cd1 As1'
_cell_volume   134.37
_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
  Mg  Mg2  1  0.05  0.05  0.08  1.0
  Mg  Mg3  1  0.05  0.08  0.05  1.0
  Mg  Mg4  1  0.08  0.05  0.05  1.0
  Mg  Mg5  1  0.08  0.08  0.08  1.0
  Cd  Cd1  1  0.03  0.03  0.03  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Mg4CdAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   14.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg4CdAs
_chemical_formula_sum   'Mg12 Cd3 As3'
_cell_volume   403.11
_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
  Mg  Mg0  9  0.01  0.03  0.94  1.0
  Mg  Mg1  3  0.0  0.0  0.92  1.0
  Cd  Cd2  3  0.0  0.0  0.97  1.0
  As  As3  3  0.0  0.0  0.0  1.0

Mg Mg Mg Mg Cd As
Mg4CdAs is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three Mg4CdAs clusters. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 3-coordinate geometry to one Mg(2), two equivalent Mg(1), and one Cd(1) atom. The Mg(1)-Mg(2) bond length is 0.39 Å. Both Mg(1)-Mg(1) bond lengths are 0.23 Å. The Mg(1)-Cd(1) bond length is 0.39 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to three equivalent Mg(1) atoms. Cd(1) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one As(1) atom. The Cd(1)-As(1) bond length is 0.46 Å. As(1) is bonded in a single-bond geometry to one Cd(1) atom.