data_Zr2InB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   148.53
_cell_angle_beta   132.52
_cell_angle_gamma   58.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InB
_chemical_formula_sum   'Zr2 In1 B1'
_cell_volume   73.85
_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  0.07  1.0
  Zr  Zr3  1  0.57  0.0  0.05  1.0
  In  In1  1  0.0  0.33  0.01  1.0
  B  B0  1  0.0  0.0  0.98  1.0

data_Zr2InB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.66
_cell_length_c   5.78
_cell_angle_alpha   113.74
_cell_angle_beta   105.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InB
_chemical_formula_sum   'Zr2 In1 B1'
_cell_volume   73.85
_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  0.51  0.95  0.51  1.0
  Zr  Zr1  1  0.93  0.93  0.93  1.0
  In  In2  1  0.99  0.32  0.32  1.0
  B  B3  1  0.02  0.02  0.02  1.0

Zr Zr In B
Zr2InB crystallizes in the triclinic P1 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Zr(2) and one B(1) atom. The Zr(1)-Zr(2) bond length is 2.45 Å. The Zr(1)-B(1) bond length is 0.48 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to one Zr(1), four equivalent In(1), and one B(1) atom. There are a spread of Zr(2)-In(1) bond distances ranging from 2.75-3.21 Å. The Zr(2)-B(1) bond length is 3.02 Å. In(1) is bonded in a distorted single-bond geometry to four equivalent Zr(2) and one B(1) atom. The In(1)-B(1) bond length is 1.77 Å. B(1) is bonded in a distorted single-bond geometry to one Zr(1), one Zr(2), and one In(1) atom.