data_ZrB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   136.86
_cell_angle_beta   115.89
_cell_angle_gamma   80.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrB2As
_chemical_formula_sum   'Zr1 B2 As1'
_cell_volume   53.4
_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  0.42  1.0
  B  B1  1  0.0  0.37  0.92  1.0
  B  B2  1  0.64  0.0  0.5  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_ZrB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   64.11
_cell_angle_beta   68.43
_cell_angle_gamma   68.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrB2As
_chemical_formula_sum   'Zr1 B2 As1'
_cell_volume   53.4
_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  0.42  1.0
  B  B1  1  0.0  0.36  0.5  1.0
  B  B2  1  0.37  0.0  0.54  1.0
  As  As3  1  0.0  0.0  0.0  1.0

Zr B B As
ZrB2As crystallizes in the triclinic P1 space group. Zr(1) is bonded in a 4-coordinate geometry to two equivalent B(1), two equivalent B(2), and one As(1) atom. There is one shorter (1.54 Å) and one longer (1.92 Å) Zr(1)-B(1) bond length. There is one shorter (1.78 Å) and one longer (2.75 Å) Zr(1)-B(2) bond length. The Zr(1)-As(1) bond length is 1.87 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 2-coordinate geometry to two equivalent Zr(1) and one B(2) atom. The B(1)-B(2) bond length is 1.60 Å. In the second B site, B(2) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one B(1), and one As(1) atom. The B(2)-As(1) bond length is 2.11 Å. As(1) is bonded in a distorted single-bond geometry to one Zr(1) and one B(2) atom.