data_Mg2ZrTe
_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   Mg2ZrTe
_chemical_formula_sum   'Mg2 Zr1 Te1'
_cell_volume   95.16
_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  0.44  0.44  0.44  1.0
  Mg  Mg1  1  0.81  0.81  0.81  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.62  0.62  0.62  1.0

data_Mg2ZrTe
_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   Mg2ZrTe
_chemical_formula_sum   'Mg6 Zr3 Te3'
_cell_volume   285.48
_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  0.19  1.0
  Mg  Mg1  3  0.0  0.0  0.56  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  Te  Te3  3  0.0  0.0  0.38  1.0

Mg Mg Zr Te
Mg Mg Zr Te 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 0 3 o o o 1 3 o o o 1 2 + + + 2 3 - - o 2 3 - o - 2 3 o - - 
Mg2ZrTe crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one Te(1) atom. The Mg(1)-Te(1) bond length is 2.36 Å. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to one Zr(1) and one Te(1) atom. The Mg(2)-Zr(1) bond length is 2.36 Å. The Mg(2)-Te(1) bond length is 2.36 Å. Zr(1) is bonded in a 4-coordinate geometry to one Mg(2) and three equivalent Te(1) atoms. All Zr(1)-Te(1) bond lengths are 3.01 Å. Te(1) is bonded in a 5-coordinate geometry to one Mg(1), one Mg(2), and three equivalent Zr(1) atoms.