The compound described by Tc3Ir is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to eight equivalent Tc(1) and four equivalent Ir(1) atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent Ir(1)Tc12 cuboctahedra; corners with fourteen Tc(1,1)Tc8Ir4 cuboctahedra; edges with six equivalent Ir(1)Tc12 cuboctahedra; edges with twelve equivalent Tc(1)Tc8Ir4 cuboctahedra; faces with four equivalent Ir(1)Tc12 cuboctahedra; and faces with sixteen Tc(1,1)Tc8Ir4 cuboctahedra. In the second Tc site, Tc(1) is bonded to eight Tc(1,1) and four equivalent Ir(1) atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent Ir(1)Tc12 cuboctahedra; corners with fourteen Tc(1,1)Tc8Ir4 cuboctahedra; edges with six equivalent Ir(1)Tc12 cuboctahedra; edges with twelve Tc(1,1)Tc8Ir4 cuboctahedra; faces with four equivalent Ir(1)Tc12 cuboctahedra; and faces with sixteen Tc(1,1)Tc8Ir4 cuboctahedra. Ir(1) is bonded to twelve Tc(1,1) atoms to form IrTc12 cuboctahedra that share corners with six equivalent Ir(1)Tc12 cuboctahedra; corners with twelve Tc(1,1)Tc8Ir4 cuboctahedra; edges with eighteen Tc(1,1)Tc8Ir4 cuboctahedra; faces with eight equivalent Ir(1)Tc12 cuboctahedra; and faces with twelve Tc(1,1)Tc8Ir4 cuboctahedra. is represented by the CIF card [CIF]
data_Tc3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.496
_cell_length_b   5.496
_cell_length_c   4.342
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   113.572
_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
  Tc  Tc0  1  0.840  0.160  0.750  1.0
  Tc  Tc1  1  0.321  0.160  0.750  1.0
  Tc  Tc2  1  0.840  0.679  0.750  1.0
  Tc  Tc3  1  0.160  0.840  0.250  1.0
  Tc  Tc4  1  0.679  0.840  0.250  1.0
  Tc  Tc5  1  0.160  0.321  0.250  1.0
  Ir  Ir6  1  0.667  0.333  0.250  1.0
  Ir  Ir7  1  0.333  0.667  0.750  1.0
[/CIF]
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The compound described by Tc3Ir is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded to eight equivalent Tc(1) and four equivalent Ir(1) atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent Ir(1)Tc12 cuboctahedra; corners with fourteen Tc(1,1)Tc8Ir4 cuboctahedra; edges with six equivalent Ir(1)Tc12 cuboctahedra; edges with twelve equivalent Tc(1)Tc8Ir4 cuboctahedra; faces with four equivalent Ir(1)Tc12 cuboctahedra; and faces with sixteen Tc(1,1)Tc8Ir4 cuboctahedra. In the second Tc site, Tc(1) is bonded to eight Tc(1,1) and four equivalent Ir(1) atoms to form distorted TcTc8Ir4 cuboctahedra that share corners with four equivalent Ir(1)Tc12 cuboctahedra; corners with fourteen Tc(1,1)Tc8Ir4 cuboctahedra; edges with six equivalent Ir(1)Tc12 cuboctahedra; edges with twelve Tc(1,1)Tc8Ir4 cuboctahedra; faces with four equivalent Ir(1)Tc12 cuboctahedra; and faces with sixteen Tc(1,1)Tc8Ir4 cuboctahedra. Ir(1) is bonded to twelve Tc(1,1) atoms to form IrTc12 cuboctahedra that share corners with six equivalent Ir(1)Tc12 cuboctahedra; corners with twelve Tc(1,1)Tc8Ir4 cuboctahedra; edges with eighteen Tc(1,1)Tc8Ir4 cuboctahedra; faces with eight equivalent Ir(1)Tc12 cuboctahedra; and faces with twelve Tc(1,1)Tc8Ir4 cuboctahedra. is represented by the CIF card [CIF]
data_Tc3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.496
_cell_length_b   5.496
_cell_length_c   4.342
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   113.572
_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
  Tc  Tc0  1  0.840  0.160  0.750  1.0
  Tc  Tc1  1  0.321  0.160  0.750  1.0
  Tc  Tc2  1  0.840  0.679  0.750  1.0
  Tc  Tc3  1  0.160  0.840  0.250  1.0
  Tc  Tc4  1  0.679  0.840  0.250  1.0
  Tc  Tc5  1  0.160  0.321  0.250  1.0
  Ir  Ir6  1  0.667  0.333  0.250  1.0
  Ir  Ir7  1  0.333  0.667  0.750  1.0
[/CIF]
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