data_MgZn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZn2Sn
_chemical_formula_sum   'Mg1 Zn2 Sn1'
_cell_volume   81.04
_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  Mg0  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.15  0.15  0.15  1.0
  Zn  Zn3  1  0.72  0.72  0.72  1.0
  Sn  Sn1  1  0.43  0.43  0.43  1.0

data_MgZn2Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   11.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZn2Sn
_chemical_formula_sum   'Mg3 Zn6 Sn3'
_cell_volume   243.13
_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
  Zn  Zn1  3  0.0  0.0  0.28  1.0
  Zn  Zn2  3  0.0  0.0  0.85  1.0
  Sn  Sn3  3  0.0  0.0  0.57  1.0

Mg Zn Zn Sn
Mg Zn Zn Sn 0 1 o o o 0 2 o - - 0 2 - o - 0 2 - - o 0 2 - - - 0 3 o o - 0 3 o - o 0 3 - o o 1 2 o - - 1 2 - o - 1 2 - - o 1 3 o o o 1 3 o o - 1 3 o - o 1 3 - o o 2 3 o o o 2 3 o o + 2 3 o + o 2 3 + o o 
MgZn2Sn is Heusler structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to one Zn(1), three equivalent Zn(2), and three equivalent Sn(1) atoms. The Mg(1)-Zn(1) bond length is 1.81 Å. All Mg(1)-Zn(2) bond lengths are 2.87 Å. All Mg(1)-Sn(1) bond lengths are 3.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Mg(1) and four equivalent Sn(1) atoms. There are three shorter (2.87 Å) and one longer (3.36 Å) Zn(1)-Sn(1) bond length. In the second Zn site, Zn(2) is bonded in a distorted hexagonal planar geometry to three equivalent Mg(1) and four equivalent Sn(1) atoms. There are three shorter (2.87 Å) and one longer (3.36 Å) Zn(2)-Sn(1) bond length. Sn(1) is bonded in a 11-coordinate geometry to three equivalent Mg(1), four equivalent Zn(1), and four equivalent Zn(2) atoms.