data_Zr2AlTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlTe
_chemical_formula_sum   'Zr2 Al1 Te1'
_cell_volume   87.1
_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  0.0  0.0  0.02  1.0
  Zr  Zr3  1  0.58  0.0  0.56  1.0
  Al  Al0  1  0.0  0.0  0.52  1.0
  Te  Te1  1  0.58  0.0  0.48  1.0

data_Zr2AlTe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.69
_cell_length_b   3.69
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr2AlTe
_chemical_formula_sum   'Zr2 Al1 Te1'
_cell_volume   87.13
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Zr0  1  0.0  0.0  0.02  1.0
  Zr  Zr1  1  0.58  0.0  0.56  1.0
  Al  Al2  1  0.0  0.0  0.52  1.0
  Te  Te3  1  0.58  0.0  0.48  1.0

Zr Zr Al Te
Zr Zr Al Te 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 1 - o - 0 1 - o o 0 1 o o - 0 1 o o o 0 0 o + o 0 0 + o o 0 2 o o - 0 2 o o o 1 3 o o o 1 2 + o o 2 3 - o o 
Zr2AlTe crystallizes in the monoclinic Pm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to two equivalent Zr(2), four equivalent Zr(1), two equivalent Al(1), and two equivalent Te(1) atoms. There is one shorter (3.34 Å) and one longer (3.64 Å) Zr(1)-Zr(2) bond length. All Zr(1)-Zr(1) bond lengths are 3.69 Å. There is one shorter (3.17 Å) and one longer (3.21 Å) Zr(1)-Al(1) bond length. There is one shorter (3.35 Å) and one longer (3.65 Å) Zr(1)-Te(1) bond length. In the second Zr site, Zr(2) is bonded in a single-bond geometry to two equivalent Zr(1), two equivalent Al(1), and one Te(1) atom. There is one shorter (1.58 Å) and one longer (2.15 Å) Zr(2)-Al(1) bond length. The Zr(2)-Te(1) bond length is 0.47 Å. Al(1) is bonded in a distorted hexagonal planar geometry to two equivalent Zr(1), two equivalent Zr(2), and two equivalent Te(1) atoms. There is one shorter (1.58 Å) and one longer (2.15 Å) Al(1)-Te(1) bond length. Te(1) is bonded in a single-bond geometry to one Zr(2), two equivalent Zr(1), and two equivalent Al(1) atoms.