data_ZrTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.57
_cell_length_b   8.57
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   153.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe5
_chemical_formula_sum   'Zr1 Te5'
_cell_volume   187.54
_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  Zr5  1  0.0  0.0  0.0  1.0
  Te  Te0  1  0.99  0.16  0.82  1.0
  Te  Te1  1  0.99  0.29  0.0  1.0
  Te  Te2  1  0.99  0.0  0.82  1.0
  Te  Te3  1  0.99  0.71  0.0  1.0
  Te  Te4  1  0.99  0.84  0.82  1.0

data_ZrTe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   5.64
_cell_length_c   8.57
_cell_angle_alpha   90.0
_cell_angle_beta   103.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTe5
_chemical_formula_sum   'Zr1 Te5'
_cell_volume   187.54
_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  Zr0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.18  0.01  1.0
  Te  Te2  1  0.16  0.18  0.16  1.0
  Te  Te3  1  0.29  0.0  0.3  1.0
  Te  Te4  1  0.71  0.0  0.72  1.0
  Te  Te5  1  0.84  0.18  0.85  1.0

Zr Te Te Te Te Te
ZrTe5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrTe5 cluster. Zr(1) is bonded in a single-bond geometry to one Te(1), one Te(2), one Te(3), one Te(4), and one Te(5) atom. The Zr(1)-Te(1) bond length is 1.72 Å. The Zr(1)-Te(2) bond length is 2.53 Å. The Zr(1)-Te(3) bond length is 1.01 Å. The Zr(1)-Te(4) bond length is 2.43 Å. The Zr(1)-Te(5) bond length is 1.64 Å. There are five inequivalent Te sites. In the first Te site, Te(1) is bonded in a 3-coordinate geometry to one Zr(1), one Te(2), and one Te(3) atom. The Te(1)-Te(2) bond length is 1.52 Å. The Te(1)-Te(3) bond length is 1.34 Å. In the second Te site, Te(2) is bonded in a 2-coordinate geometry to one Zr(1) and one Te(1) atom. In the third Te site, Te(3) is bonded in a single-bond geometry to one Zr(1), one Te(1), and one Te(5) atom. The Te(3)-Te(5) bond length is 1.34 Å. In the fourth Te site, Te(4) is bonded in a 2-coordinate geometry to one Zr(1) and one Te(5) atom. The Te(4)-Te(5) bond length is 1.52 Å. In the fifth Te site, Te(5) is bonded in a 3-coordinate geometry to one Zr(1), one Te(3), and one Te(4) atom.