data_Mg2ZnTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZnTe
_chemical_formula_sum   'Mg2 Zn1 Te1'
_cell_volume   95.07
_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  0.81  0.81  0.81  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.62  0.62  0.62  1.0
  Te  Te2  1  0.43  0.43  0.43  1.0

data_Mg2ZnTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg2ZnTe
_chemical_formula_sum   'Mg6 Zn3 Te3'
_cell_volume   285.2
_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
  Mg  Mg1  3  0.0  0.0  0.19  1.0
  Zn  Zn2  3  0.0  0.0  0.38  1.0
  Te  Te3  3  0.0  0.0  0.57  1.0

Mg Mg Zn Te
Mg Mg Zn Te 0 2 o o o 0 1 + + + 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 1 3 o - o 1 3 o o - 2 3 o o o 
Mg2ZnTe crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Mg(2), one Zn(1), and three equivalent Te(1) atoms. The Mg(1)-Mg(2) bond length is 2.37 Å. The Mg(1)-Zn(1) bond length is 2.37 Å. All Mg(1)-Te(1) bond lengths are 3.01 Å. In the second Mg site, Mg(2) is bonded to one Mg(1), three equivalent Zn(1), and three equivalent Te(1) atoms to form distorted edge-sharing MgMgZn3Te3 hexagonal pyramids. All Mg(2)-Zn(1) bond lengths are 3.01 Å. All Mg(2)-Te(1) bond lengths are 3.21 Å. Zn(1) is bonded in a distorted linear geometry to one Mg(1), three equivalent Mg(2), and one Te(1) atom. The Zn(1)-Te(1) bond length is 2.37 Å. Te(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Mg(2), and one Zn(1) atom.