data_MgZrTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrTe2
_chemical_formula_sum   'Mg1 Zr1 Te2'
_cell_volume   101.16
_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  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.85  0.85  0.85  1.0
  Te  Te1  1  0.7  0.7  0.7  1.0
  Te  Te2  1  0.55  0.55  0.55  1.0

data_MgZrTe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZrTe2
_chemical_formula_sum   'Mg3 Zr3 Te6'
_cell_volume   303.49
_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
  Zr  Zr1  3  0.0  0.0  0.15  1.0
  Te  Te2  3  0.0  0.0  0.3  1.0
  Te  Te3  3  0.0  0.0  0.45  1.0

Mg Zr Te Te
MgZrTe2 crystallizes in the trigonal R3m space group. Mg(1) is bonded to one Zr(1) and three equivalent Te(1) atoms to form distorted MgZrTe3 trigonal pyramids that share corners with six equivalent Mg(1)ZrTe3 trigonal pyramids and edges with three equivalent Te(2)Zr3Te trigonal pyramids. The Mg(1)-Zr(1) bond length is 1.93 Å. All Mg(1)-Te(1) bond lengths are 3.05 Å. Zr(1) is bonded in a distorted single-bond geometry to one Mg(1), one Te(1), and three equivalent Te(2) atoms. The Zr(1)-Te(1) bond length is 1.93 Å. All Zr(1)-Te(2) bond lengths are 3.05 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted single-bond geometry to three equivalent Mg(1), one Zr(1), and one Te(2) atom. The Te(1)-Te(2) bond length is 1.93 Å. In the second Te site, Te(2) is bonded to three equivalent Zr(1) and one Te(1) atom to form distorted TeZr3Te trigonal pyramids that share corners with six equivalent Te(2)Zr3Te trigonal pyramids and edges with three equivalent Mg(1)ZrTe3 trigonal pyramids.