The compound described by In4As3Se is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. In(1) is bonded to one As(1), two equivalent As(2), and one Se(1) atom to form corner-sharing InAs3Se tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent In(1) atoms to form AsIn4 tetrahedra that share corners with four equivalent Se(1)In4 tetrahedra and corners with eight equivalent As(2)In4 tetrahedra. In the second As site, As(2) is bonded to four equivalent In(1) atoms to form AsIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra, corners with four equivalent As(2)In4 tetrahedra, and corners with four equivalent Se(1)In4 tetrahedra. Se(1) is bonded to four equivalent In(1) atoms to form SeIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra and corners with eight equivalent As(2)In4 tetrahedra. is represented by the CIF card [CIF]
data_In4As3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.722
_cell_length_b   7.722
_cell_length_c   7.722
_cell_angle_alpha   131.800
_cell_angle_beta   131.800
_cell_angle_gamma   70.545
_symmetry_Int_Tables_number   1
_cell_volume   250.700
_cell_formula_units_Z   1
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
  In  In0  1  0.628  0.116  0.000  1.0
  In  In1  1  0.116  0.628  0.000  1.0
  In  In2  1  0.372  0.372  0.488  1.0
  In  In3  1  0.884  0.884  0.512  1.0
  As  As4  1  0.000  0.000  0.000  1.0
  As  As5  1  0.250  0.750  0.500  1.0
  As  As6  1  0.750  0.250  0.500  1.0
  Se  Se7  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by In4As3Se is Chalcopyrite-like structured and crystallizes in the tetragonal I-42m space group. In(1) is bonded to one As(1), two equivalent As(2), and one Se(1) atom to form corner-sharing InAs3Se tetrahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to four equivalent In(1) atoms to form AsIn4 tetrahedra that share corners with four equivalent Se(1)In4 tetrahedra and corners with eight equivalent As(2)In4 tetrahedra. In the second As site, As(2) is bonded to four equivalent In(1) atoms to form AsIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra, corners with four equivalent As(2)In4 tetrahedra, and corners with four equivalent Se(1)In4 tetrahedra. Se(1) is bonded to four equivalent In(1) atoms to form SeIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra and corners with eight equivalent As(2)In4 tetrahedra. is represented by the CIF card [CIF]
data_In4As3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.722
_cell_length_b   7.722
_cell_length_c   7.722
_cell_angle_alpha   131.800
_cell_angle_beta   131.800
_cell_angle_gamma   70.545
_symmetry_Int_Tables_number   1
_cell_volume   250.700
_cell_formula_units_Z   1
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
  In  In0  1  0.628  0.116  0.000  1.0
  In  In1  1  0.116  0.628  0.000  1.0
  In  In2  1  0.372  0.372  0.488  1.0
  In  In3  1  0.884  0.884  0.512  1.0
  As  As4  1  0.000  0.000  0.000  1.0
  As  As5  1  0.250  0.750  0.500  1.0
  As  As6  1  0.750  0.250  0.500  1.0
  Se  Se7  1  0.500  0.500  0.000  1.0
[/CIF]
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