data_ZrB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   115.64
_cell_angle_beta   115.64
_cell_angle_gamma   115.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrB3
_chemical_formula_sum   'Zr1 B3'
_cell_volume   45.1
_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  Zr3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.87  0.92  0.93  1.0
  B  B1  1  0.13  0.92  0.93  1.0
  B  B2  1  0.0  0.16  0.93  1.0

data_ZrB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   115.64
_cell_angle_beta   102.23
_cell_angle_gamma   102.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrB3
_chemical_formula_sum   'Zr1 B3'
_cell_volume   45.1
_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  Zr0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.93  0.07  0.01  1.0
  B  B2  1  0.93  0.8  0.01  1.0
  B  B3  1  0.93  0.93  0.78  1.0

Zr B B B
ZrB3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ZrB3 cluster. Zr(1) is bonded in a 3-coordinate geometry to one B(1), one B(2), and one B(3) atom. The Zr(1)-B(1) bond length is 0.37 Å. The Zr(1)-B(2) bond length is 0.89 Å. The Zr(1)-B(3) bond length is 0.85 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a single-bond geometry to one Zr(1) atom. In the second B site, B(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third B site, B(3) is bonded in a single-bond geometry to one Zr(1) atom.