The material structure described by ZrIr3B4 crystallizes in the hexagonal P6_3/m space group. Zr(1) is bonded in a 9-coordinate geometry to nine equivalent B(1) atoms. Ir(1) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a body-centered cubic geometry to six equivalent Ir(1) and two equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1), four equivalent Ir(1), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_ZrB4Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.606
_cell_length_b   7.606
_cell_length_c   3.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   176.656
_cell_formula_units_Z   2
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  0.333  0.667  0.250  1.0
  Zr  Zr1  1  0.667  0.333  0.750  1.0
  B  B2  1  0.397  0.949  0.750  1.0
  B  B3  1  0.051  0.447  0.750  1.0
  B  B4  1  0.553  0.603  0.750  1.0
  B  B5  1  0.603  0.051  0.250  1.0
  B  B6  1  0.949  0.553  0.250  1.0
  B  B7  1  0.447  0.397  0.250  1.0
  B  B8  1  0.000  0.000  0.500  1.0
  B  B9  1  0.000  0.000  0.000  1.0
  Ir  Ir10  1  0.074  0.743  0.750  1.0
  Ir  Ir11  1  0.257  0.332  0.750  1.0
  Ir  Ir12  1  0.668  0.926  0.750  1.0
  Ir  Ir13  1  0.926  0.257  0.250  1.0
  Ir  Ir14  1  0.743  0.668  0.250  1.0
  Ir  Ir15  1  0.332  0.074  0.250  1.0
[/CIF]
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The material structure described by ZrIr3B4 crystallizes in the hexagonal P6_3/m space group. Zr(1) is bonded in a 9-coordinate geometry to nine equivalent B(1) atoms. Ir(1) is bonded in a 6-coordinate geometry to two equivalent B(2) and four equivalent B(1) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a body-centered cubic geometry to six equivalent Ir(1) and two equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1), four equivalent Ir(1), and two equivalent B(1) atoms. is represented by the CIF card [CIF]
data_ZrB4Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.606
_cell_length_b   7.606
_cell_length_c   3.526
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   176.656
_cell_formula_units_Z   2
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  0.333  0.667  0.250  1.0
  Zr  Zr1  1  0.667  0.333  0.750  1.0
  B  B2  1  0.397  0.949  0.750  1.0
  B  B3  1  0.051  0.447  0.750  1.0
  B  B4  1  0.553  0.603  0.750  1.0
  B  B5  1  0.603  0.051  0.250  1.0
  B  B6  1  0.949  0.553  0.250  1.0
  B  B7  1  0.447  0.397  0.250  1.0
  B  B8  1  0.000  0.000  0.500  1.0
  B  B9  1  0.000  0.000  0.000  1.0
  Ir  Ir10  1  0.074  0.743  0.750  1.0
  Ir  Ir11  1  0.257  0.332  0.750  1.0
  Ir  Ir12  1  0.668  0.926  0.750  1.0
  Ir  Ir13  1  0.926  0.257  0.250  1.0
  Ir  Ir14  1  0.743  0.668  0.250  1.0
  Ir  Ir15  1  0.332  0.074  0.250  1.0
[/CIF]
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