The crystal structure described by Ir7B3Sn4 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent B(1), one Sn(2), and three equivalent Sn(1) atoms. In the second Ir site, Ir(2) is bonded to six equivalent B(1) atoms to form face-sharing IrB6 octahedra. B(1) is bonded to two equivalent Ir(2) and four equivalent Ir(1) atoms to form a mixture of distorted corner and edge-sharing BIr6 pentagonal pyramids. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. is represented by the CIF file [CIF]
data_Sn4B3Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.315
_cell_length_b   9.315
_cell_length_c   5.663
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   425.556
_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
  Sn  Sn0  1  0.502  0.092  0.750  1.0
  Sn  Sn1  1  0.092  0.590  0.250  1.0
  Sn  Sn2  1  0.908  0.410  0.750  1.0
  Sn  Sn3  1  0.590  0.498  0.750  1.0
  Sn  Sn4  1  0.498  0.908  0.250  1.0
  Sn  Sn5  1  0.333  0.667  0.750  1.0
  Sn  Sn6  1  0.410  0.502  0.250  1.0
  Sn  Sn7  1  0.667  0.333  0.250  1.0
  B  B8  1  0.827  0.790  0.250  1.0
  B  B9  1  0.963  0.173  0.250  1.0
  B  B10  1  0.210  0.037  0.250  1.0
  B  B11  1  0.790  0.963  0.750  1.0
  B  B12  1  0.037  0.827  0.750  1.0
  B  B13  1  0.173  0.210  0.750  1.0
  Ir  Ir14  1  0.124  0.356  0.999  1.0
  Ir  Ir15  1  0.769  0.124  0.499  1.0
  Ir  Ir16  1  0.769  0.124  0.001  1.0
  Ir  Ir17  1  0.644  0.769  0.501  1.0
  Ir  Ir18  1  0.124  0.356  0.501  1.0
  Ir  Ir19  1  0.876  0.644  0.001  1.0
  Ir  Ir20  1  0.356  0.231  0.001  1.0
  Ir  Ir21  1  0.231  0.876  0.501  1.0
  Ir  Ir22  1  0.876  0.644  0.499  1.0
  Ir  Ir23  1  0.356  0.231  0.499  1.0
  Ir  Ir24  1  0.231  0.876  0.999  1.0
  Ir  Ir25  1  1.000  0.000  0.500  1.0
  Ir  Ir26  1  1.000  0.000  0.000  1.0
  Ir  Ir27  1  0.644  0.769  0.999  1.0
[/CIF]
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The crystal structure described by Ir7B3Sn4 crystallizes in the hexagonal P6_3/m space group. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 6-coordinate geometry to two equivalent B(1), one Sn(2), and three equivalent Sn(1) atoms. In the second Ir site, Ir(2) is bonded to six equivalent B(1) atoms to form face-sharing IrB6 octahedra. B(1) is bonded to two equivalent Ir(2) and four equivalent Ir(1) atoms to form a mixture of distorted corner and edge-sharing BIr6 pentagonal pyramids. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to six equivalent Ir(1) atoms. is represented by the CIF file [CIF]
data_Sn4B3Ir7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.315
_cell_length_b   9.315
_cell_length_c   5.663
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   425.556
_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
  Sn  Sn0  1  0.502  0.092  0.750  1.0
  Sn  Sn1  1  0.092  0.590  0.250  1.0
  Sn  Sn2  1  0.908  0.410  0.750  1.0
  Sn  Sn3  1  0.590  0.498  0.750  1.0
  Sn  Sn4  1  0.498  0.908  0.250  1.0
  Sn  Sn5  1  0.333  0.667  0.750  1.0
  Sn  Sn6  1  0.410  0.502  0.250  1.0
  Sn  Sn7  1  0.667  0.333  0.250  1.0
  B  B8  1  0.827  0.790  0.250  1.0
  B  B9  1  0.963  0.173  0.250  1.0
  B  B10  1  0.210  0.037  0.250  1.0
  B  B11  1  0.790  0.963  0.750  1.0
  B  B12  1  0.037  0.827  0.750  1.0
  B  B13  1  0.173  0.210  0.750  1.0
  Ir  Ir14  1  0.124  0.356  0.999  1.0
  Ir  Ir15  1  0.769  0.124  0.499  1.0
  Ir  Ir16  1  0.769  0.124  0.001  1.0
  Ir  Ir17  1  0.644  0.769  0.501  1.0
  Ir  Ir18  1  0.124  0.356  0.501  1.0
  Ir  Ir19  1  0.876  0.644  0.001  1.0
  Ir  Ir20  1  0.356  0.231  0.001  1.0
  Ir  Ir21  1  0.231  0.876  0.501  1.0
  Ir  Ir22  1  0.876  0.644  0.499  1.0
  Ir  Ir23  1  0.356  0.231  0.499  1.0
  Ir  Ir24  1  0.231  0.876  0.999  1.0
  Ir  Ir25  1  1.000  0.000  0.500  1.0
  Ir  Ir26  1  1.000  0.000  0.000  1.0
  Ir  Ir27  1  0.644  0.769  0.999  1.0
[/CIF]
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