The material described by IrAsS crystallizes in the cubic P2_13 space group. Ir(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form IrAs3S3 octahedra that share corners with twelve equivalent Ir(1)As3S3 octahedra, corners with three equivalent As(1)Ir3S tetrahedra, and corners with three equivalent S(1)AsIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. As(1) is bonded to three equivalent Ir(1) and one S(1) atom to form distorted AsIr3S tetrahedra that share corners with three equivalent Ir(1)As3S3 octahedra, corners with six equivalent As(1)Ir3S tetrahedra, and corners with nine equivalent S(1)AsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. S(1) is bonded to three equivalent Ir(1) and one As(1) atom to form SAsIr3 tetrahedra that share corners with three equivalent Ir(1)As3S3 octahedra, corners with six equivalent S(1)AsIr3 tetrahedra, and corners with nine equivalent As(1)Ir3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the CIF file [CIF]
data_AsIrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.816
_cell_length_b   5.816
_cell_length_c   5.816
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.752
_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  0.117  0.883  0.383  1.0
  As  As1  1  0.883  0.383  0.117  1.0
  As  As2  1  0.383  0.117  0.883  1.0
  As  As3  1  0.617  0.617  0.617  1.0
  Ir  Ir4  1  0.497  0.503  0.003  1.0
  Ir  Ir5  1  0.503  0.003  0.497  1.0
  Ir  Ir6  1  0.003  0.497  0.503  1.0
  Ir  Ir7  1  0.997  0.997  0.997  1.0
  S  S8  1  0.887  0.113  0.613  1.0
  S  S9  1  0.113  0.613  0.887  1.0
  S  S10  1  0.613  0.887  0.113  1.0
  S  S11  1  0.387  0.387  0.387  1.0
[/CIF]
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The material described by IrAsS crystallizes in the cubic P2_13 space group. Ir(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form IrAs3S3 octahedra that share corners with twelve equivalent Ir(1)As3S3 octahedra, corners with three equivalent As(1)Ir3S tetrahedra, and corners with three equivalent S(1)AsIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 64-65°. As(1) is bonded to three equivalent Ir(1) and one S(1) atom to form distorted AsIr3S tetrahedra that share corners with three equivalent Ir(1)As3S3 octahedra, corners with six equivalent As(1)Ir3S tetrahedra, and corners with nine equivalent S(1)AsIr3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. S(1) is bonded to three equivalent Ir(1) and one As(1) atom to form SAsIr3 tetrahedra that share corners with three equivalent Ir(1)As3S3 octahedra, corners with six equivalent S(1)AsIr3 tetrahedra, and corners with nine equivalent As(1)Ir3S tetrahedra. The corner-sharing octahedral tilt angles are 78°. is represented by the CIF file [CIF]
data_AsIrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.816
_cell_length_b   5.816
_cell_length_c   5.816
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   196.752
_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  0.117  0.883  0.383  1.0
  As  As1  1  0.883  0.383  0.117  1.0
  As  As2  1  0.383  0.117  0.883  1.0
  As  As3  1  0.617  0.617  0.617  1.0
  Ir  Ir4  1  0.497  0.503  0.003  1.0
  Ir  Ir5  1  0.503  0.003  0.497  1.0
  Ir  Ir6  1  0.003  0.497  0.503  1.0
  Ir  Ir7  1  0.997  0.997  0.997  1.0
  S  S8  1  0.887  0.113  0.613  1.0
  S  S9  1  0.113  0.613  0.887  1.0
  S  S10  1  0.613  0.887  0.113  1.0
  S  S11  1  0.387  0.387  0.387  1.0
[/CIF]
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