data_MgZnSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZnSb2
_chemical_formula_sum   'Mg1 Zn1 Sb2'
_cell_volume   96.46
_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  Zn3  1  0.82  0.82  0.82  1.0
  Sb  Sb1  1  0.64  0.64  0.64  1.0
  Sb  Sb2  1  0.46  0.46  0.46  1.0

data_MgZnSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZnSb2
_chemical_formula_sum   'Mg3 Zn3 Sb6'
_cell_volume   289.38
_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  0.18  1.0
  Sb  Sb2  3  0.0  0.0  0.36  1.0
  Sb  Sb3  3  0.0  0.0  0.54  1.0

Mg Zn Sb Sb
MgZnSb2 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 7-coordinate geometry to one Zn(1), three equivalent Sb(1), and three equivalent Sb(2) atoms. The Mg(1)-Zn(1) bond length is 2.27 Å. All Mg(1)-Sb(1) bond lengths are 2.99 Å. All Mg(1)-Sb(2) bond lengths are 3.37 Å. Zn(1) is bonded to one Mg(1), one Sb(1), and three equivalent Sb(2) atoms to form distorted ZnMgSb4 trigonal bipyramids that share corners with six equivalent Zn(1)MgSb4 trigonal bipyramids and edges with three equivalent Sb(1)Mg3ZnSb trigonal bipyramids. The Zn(1)-Sb(1) bond length is 2.27 Å. All Zn(1)-Sb(2) bond lengths are 2.99 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Mg(1), one Zn(1), and one Sb(2) atom to form distorted SbMg3ZnSb trigonal bipyramids that share corners with six equivalent Sb(1)Mg3ZnSb trigonal bipyramids and edges with three equivalent Zn(1)MgSb4 trigonal bipyramids. The Sb(1)-Sb(2) bond length is 2.27 Å. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Zn(1), and one Sb(1) atom.