data_Na2ZrTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrTe
_chemical_formula_sum   'Na2 Zr1 Te1'
_cell_volume   100.2
_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
  Na  Na0  1  0.84  0.84  0.84  1.0
  Na  Na1  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.69  0.69  0.69  1.0
  Te  Te2  1  0.53  0.53  0.53  1.0

data_Na2ZrTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Na2ZrTe
_chemical_formula_sum   'Na6 Zr3 Te3'
_cell_volume   300.59
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Na  Na1  3  0.0  0.0  0.16  1.0
  Zr  Zr2  3  0.0  0.0  0.31  1.0
  Te  Te3  3  0.0  0.0  0.47  1.0

Na Na Zr Te
Na Na Zr Te 0 2 o o o 0 1 + + + 2 3 o o o 
Na2ZrTe crystallizes in the trigonal R3m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one Na(2), one Zr(1), and three equivalent Te(1) atoms to form distorted NaNaZrTe3 trigonal bipyramids that share corners with six equivalent Na(1)NaZrTe3 trigonal bipyramids,  a cornercorner with one Te(1)Na3Zr trigonal pyramid, and corners with three equivalent Na(2)NaZr3 trigonal pyramids. The Na(1)-Na(2) bond length is 2.00 Å. The Na(1)-Zr(1) bond length is 2.00 Å. All Na(1)-Te(1) bond lengths are 3.02 Å. In the second Na site, Na(2) is bonded to one Na(1) and three equivalent Zr(1) atoms to form NaNaZr3 trigonal pyramids that share corners with three equivalent Na(1)NaZrTe3 trigonal bipyramids, corners with six equivalent Na(2)NaZr3 trigonal pyramids, and edges with three equivalent Te(1)Na3Zr trigonal pyramids. All Na(2)-Zr(1) bond lengths are 3.02 Å. Zr(1) is bonded in a distorted linear geometry to one Na(1), three equivalent Na(2), and one Te(1) atom. The Zr(1)-Te(1) bond length is 2.00 Å. Te(1) is bonded to three equivalent Na(1) and one Zr(1) atom to form distorted TeNa3Zr trigonal pyramids that share  a cornercorner with one Na(1)NaZrTe3 trigonal bipyramid, corners with six equivalent Te(1)Na3Zr trigonal pyramids, and edges with three equivalent Na(2)NaZr3 trigonal pyramids.