data_Zr2BiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2BiTe
_chemical_formula_sum   'Zr2 Bi1 Te1'
_cell_volume   98.87
_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
  Zr  Zr2  1  0.51  0.51  0.51  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.84  0.84  0.84  1.0
  Te  Te1  1  0.67  0.67  0.67  1.0

data_Zr2BiTe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   12.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2BiTe
_chemical_formula_sum   'Zr6 Bi3 Te3'
_cell_volume   296.61
_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
  Zr  Zr0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.49  1.0
  Bi  Bi2  3  0.0  0.0  0.16  1.0
  Te  Te3  3  0.0  0.0  0.33  1.0

Zr Zr Bi Te
Zr Zr Bi Te 0 3 o o o 1 2 - - - 2 3 o o o 
Zr2BiTe crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent Bi(1) and one Te(1) atom to form distorted ZrBi3Te trigonal pyramids that share  a cornercorner with one Bi(1)Zr4Te trigonal bipyramid, corners with three equivalent Te(1)Zr4Bi trigonal bipyramids, corners with six equivalent Zr(1)Bi3Te trigonal pyramids, and edges with three equivalent Zr(2)BiTe3 trigonal pyramids. All Zr(1)-Bi(1) bond lengths are 3.00 Å. The Zr(1)-Te(1) bond length is 2.10 Å. In the second Zr site, Zr(2) is bonded to one Bi(1) and three equivalent Te(1) atoms to form distorted ZrBiTe3 trigonal pyramids that share  a cornercorner with one Te(1)Zr4Bi trigonal bipyramid, corners with three equivalent Bi(1)Zr4Te trigonal bipyramids, corners with six equivalent Zr(2)BiTe3 trigonal pyramids, and edges with three equivalent Zr(1)Bi3Te trigonal pyramids. The Zr(2)-Bi(1) bond length is 2.10 Å. All Zr(2)-Te(1) bond lengths are 3.00 Å. Bi(1) is bonded to one Zr(2), three equivalent Zr(1), and one Te(1) atom to form distorted BiZr4Te trigonal bipyramids that share corners with six equivalent Bi(1)Zr4Te trigonal bipyramids,  a cornercorner with one Zr(1)Bi3Te trigonal pyramid, corners with three equivalent Zr(2)BiTe3 trigonal pyramids, and edges with three equivalent Te(1)Zr4Bi trigonal bipyramids. The Bi(1)-Te(1) bond length is 2.10 Å. Te(1) is bonded to one Zr(1), three equivalent Zr(2), and one Bi(1) atom to form distorted TeZr4Bi trigonal bipyramids that share corners with six equivalent Te(1)Zr4Bi trigonal bipyramids,  a cornercorner with one Zr(2)BiTe3 trigonal pyramid, corners with three equivalent Zr(1)Bi3Te trigonal pyramids, and edges with three equivalent Bi(1)Zr4Te trigonal bipyramids.