The material structure described by IrAsSe crystallizes in the cubic P2_13 space group. Ir(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form IrAs3Se3 octahedra that share corners with twelve equivalent Ir(1)As3Se3 octahedra, corners with three equivalent As(1)Ir3Se tetrahedra, and corners with three equivalent Se(1)AsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. As(1) is bonded to three equivalent Ir(1) and one Se(1) atom to form distorted AsIr3Se tetrahedra that share corners with three equivalent Ir(1)As3Se3 octahedra, corners with six equivalent As(1)Ir3Se tetrahedra, and corners with nine equivalent Se(1)AsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. Se(1) is bonded to three equivalent Ir(1) and one As(1) atom to form SeAsIr3 tetrahedra that share corners with three equivalent Ir(1)As3Se3 octahedra, corners with six equivalent Se(1)AsIr3 tetrahedra, and corners with nine equivalent As(1)Ir3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°. is represented by the CIF card [CIF]
data_AsIrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.977
_cell_length_b   5.977
_cell_length_c   5.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   213.527
_cell_formula_units_Z   4
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
  As  As0  1  0.119  0.881  0.381  1.0
  As  As1  1  0.881  0.381  0.119  1.0
  As  As2  1  0.381  0.119  0.881  1.0
  As  As3  1  0.619  0.619  0.619  1.0
  Ir  Ir4  1  0.505  0.495  0.995  1.0
  Ir  Ir5  1  0.495  0.995  0.505  1.0
  Ir  Ir6  1  0.995  0.505  0.495  1.0
  Ir  Ir7  1  0.005  0.005  0.005  1.0
  Se  Se8  1  0.883  0.117  0.617  1.0
  Se  Se9  1  0.117  0.617  0.883  1.0
  Se  Se10  1  0.617  0.883  0.117  1.0
  Se  Se11  1  0.383  0.383  0.383  1.0
[/CIF]
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The material structure described by IrAsSe crystallizes in the cubic P2_13 space group. Ir(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form IrAs3Se3 octahedra that share corners with twelve equivalent Ir(1)As3Se3 octahedra, corners with three equivalent As(1)Ir3Se tetrahedra, and corners with three equivalent Se(1)AsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. As(1) is bonded to three equivalent Ir(1) and one Se(1) atom to form distorted AsIr3Se tetrahedra that share corners with three equivalent Ir(1)As3Se3 octahedra, corners with six equivalent As(1)Ir3Se tetrahedra, and corners with nine equivalent Se(1)AsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. Se(1) is bonded to three equivalent Ir(1) and one As(1) atom to form SeAsIr3 tetrahedra that share corners with three equivalent Ir(1)As3Se3 octahedra, corners with six equivalent Se(1)AsIr3 tetrahedra, and corners with nine equivalent As(1)Ir3Se tetrahedra. The corner-sharing octahedral tilt angles are 79°. is represented by the CIF card [CIF]
data_AsIrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.977
_cell_length_b   5.977
_cell_length_c   5.977
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   213.527
_cell_formula_units_Z   4
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
  As  As0  1  0.119  0.881  0.381  1.0
  As  As1  1  0.881  0.381  0.119  1.0
  As  As2  1  0.381  0.119  0.881  1.0
  As  As3  1  0.619  0.619  0.619  1.0
  Ir  Ir4  1  0.505  0.495  0.995  1.0
  Ir  Ir5  1  0.495  0.995  0.505  1.0
  Ir  Ir6  1  0.995  0.505  0.495  1.0
  Ir  Ir7  1  0.005  0.005  0.005  1.0
  Se  Se8  1  0.883  0.117  0.617  1.0
  Se  Se9  1  0.117  0.617  0.883  1.0
  Se  Se10  1  0.617  0.883  0.117  1.0
  Se  Se11  1  0.383  0.383  0.383  1.0
[/CIF]
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