The crystal structure described by In3Se3As crystallizes in the monoclinic Cm space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one As(1), one Se(3), and two equivalent Se(2) atoms to form InAsSe3 tetrahedra that share corners with two equivalent In(1)AsSe3 tetrahedra, corners with three equivalent In(2)AsSe3 tetrahedra, and corners with four equivalent In(3)As2Se2 tetrahedra. In the second In site, In(2) is bonded to one As(1), one Se(1), and two equivalent Se(3) atoms to form InAsSe3 tetrahedra that share corners with two equivalent In(2)AsSe3 tetrahedra, corners with three equivalent In(3)As2Se2 tetrahedra, and corners with three equivalent In(1)AsSe3 tetrahedra. In the third In site, In(3) is bonded to two equivalent As(1), one Se(1), and one Se(2) atom to form InAs2Se2 tetrahedra that share corners with two equivalent In(3)As2Se2 tetrahedra, corners with three equivalent In(2)AsSe3 tetrahedra, and corners with four equivalent In(1)AsSe3 tetrahedra. As(1) is bonded to one In(1), one In(2), and two equivalent In(3) atoms to form corner-sharing AsIn4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one In(2) and one In(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one In(3) and two equivalent In(1) atoms. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(2) atoms. is represented by the CIF card [CIF]
data_In3AsSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.233
_cell_length_b   7.422
_cell_length_c   7.420
_cell_angle_alpha   98.417
_cell_angle_beta   106.575
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.820
_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  0.754  0.253  0.507  1.0
  In  In1  1  0.491  0.512  0.981  1.0
  In  In2  1  0.259  0.747  0.518  1.0
  As  As3  1  0.682  0.563  0.364  1.0
  Se  Se4  1  0.440  0.827  0.881  1.0
  Se  Se5  1  0.183  0.059  0.365  1.0
  Se  Se6  1  0.942  0.290  0.884  1.0
[/CIF]
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The crystal structure described by In3Se3As crystallizes in the monoclinic Cm space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one As(1), one Se(3), and two equivalent Se(2) atoms to form InAsSe3 tetrahedra that share corners with two equivalent In(1)AsSe3 tetrahedra, corners with three equivalent In(2)AsSe3 tetrahedra, and corners with four equivalent In(3)As2Se2 tetrahedra. In the second In site, In(2) is bonded to one As(1), one Se(1), and two equivalent Se(3) atoms to form InAsSe3 tetrahedra that share corners with two equivalent In(2)AsSe3 tetrahedra, corners with three equivalent In(3)As2Se2 tetrahedra, and corners with three equivalent In(1)AsSe3 tetrahedra. In the third In site, In(3) is bonded to two equivalent As(1), one Se(1), and one Se(2) atom to form InAs2Se2 tetrahedra that share corners with two equivalent In(3)As2Se2 tetrahedra, corners with three equivalent In(2)AsSe3 tetrahedra, and corners with four equivalent In(1)AsSe3 tetrahedra. As(1) is bonded to one In(1), one In(2), and two equivalent In(3) atoms to form corner-sharing AsIn4 tetrahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one In(2) and one In(3) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one In(3) and two equivalent In(1) atoms. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one In(1) and two equivalent In(2) atoms. is represented by the CIF card [CIF]
data_In3AsSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.233
_cell_length_b   7.422
_cell_length_c   7.420
_cell_angle_alpha   98.417
_cell_angle_beta   106.575
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.820
_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  0.754  0.253  0.507  1.0
  In  In1  1  0.491  0.512  0.981  1.0
  In  In2  1  0.259  0.747  0.518  1.0
  As  As3  1  0.682  0.563  0.364  1.0
  Se  Se4  1  0.440  0.827  0.881  1.0
  Se  Se5  1  0.183  0.059  0.365  1.0
  Se  Se6  1  0.942  0.290  0.884  1.0
[/CIF]
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