data_MgCd2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCd2Sn
_chemical_formula_sum   'Mg1 Cd2 Sn1'
_cell_volume   95.75
_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  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.63  0.63  0.63  1.0
  Cd  Cd1  1  0.82  0.82  0.82  1.0
  Sn  Sn3  1  0.45  0.45  0.45  1.0

data_MgCd2Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgCd2Sn
_chemical_formula_sum   'Mg3 Cd6 Sn3'
_cell_volume   287.24
_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  3  0.0  0.0  0.0  1.0
  Cd  Cd1  3  0.0  0.0  0.18  1.0
  Cd  Cd2  3  0.0  0.0  0.37  1.0
  Sn  Sn3  3  0.0  0.0  0.55  1.0

Mg Cd Cd Sn
MgCd2Sn crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 7-coordinate geometry to one Cd(2), three equivalent Cd(1), and three equivalent Sn(1) atoms. The Mg(1)-Cd(2) bond length is 2.32 Å. All Mg(1)-Cd(1) bond lengths are 3.00 Å. All Mg(1)-Sn(1) bond lengths are 3.29 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to three equivalent Mg(1), one Cd(2), and one Sn(1) atom to form distorted corner-sharing CdMg3CdSn trigonal bipyramids. The Cd(1)-Cd(2) bond length is 2.32 Å. The Cd(1)-Sn(1) bond length is 2.32 Å. In the second Cd site, Cd(2) is bonded in a 5-coordinate geometry to one Mg(1), one Cd(1), and three equivalent Sn(1) atoms. All Cd(2)-Sn(1) bond lengths are 3.00 Å. Sn(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Cd(1), and three equivalent Cd(2) atoms.