The material described by In2AsSe is Chalcopyrite structured and crystallizes in the orthorhombic I2_12_12_1 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent As(1) and two equivalent Se(1) atoms to form corner-sharing InAs2Se2 tetrahedra. In the second In site, In(2) is bonded to two equivalent As(1) and two equivalent Se(1) atoms to form corner-sharing InAs2Se2 tetrahedra. As(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form AsIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra and corners with eight equivalent Se(1)In4 tetrahedra. Se(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form SeIn4 tetrahedra that share corners with four equivalent Se(1)In4 tetrahedra and corners with eight equivalent As(1)In4 tetrahedra. is represented by the CIF card [CIF]
data_In2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.859
_cell_length_b   7.859
_cell_length_c   7.859
_cell_angle_alpha   132.165
_cell_angle_beta   131.972
_cell_angle_gamma   70.121
_symmetry_Int_Tables_number   1
_cell_volume   262.221
_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
  In  In0  1  0.750  0.493  0.743  1.0
  In  In1  1  0.250  0.007  0.757  1.0
  In  In2  1  0.487  0.750  0.237  1.0
  In  In3  1  0.013  0.250  0.263  1.0
  As  As4  1  0.122  0.372  0.750  1.0
  As  As5  1  0.378  0.128  0.250  1.0
  Se  Se6  1  0.627  0.877  0.750  1.0
  Se  Se7  1  0.873  0.623  0.250  1.0
[/CIF]
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The material described by In2AsSe is Chalcopyrite structured and crystallizes in the orthorhombic I2_12_12_1 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent As(1) and two equivalent Se(1) atoms to form corner-sharing InAs2Se2 tetrahedra. In the second In site, In(2) is bonded to two equivalent As(1) and two equivalent Se(1) atoms to form corner-sharing InAs2Se2 tetrahedra. As(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form AsIn4 tetrahedra that share corners with four equivalent As(1)In4 tetrahedra and corners with eight equivalent Se(1)In4 tetrahedra. Se(1) is bonded to two equivalent In(1) and two equivalent In(2) atoms to form SeIn4 tetrahedra that share corners with four equivalent Se(1)In4 tetrahedra and corners with eight equivalent As(1)In4 tetrahedra. is represented by the CIF card [CIF]
data_In2AsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.859
_cell_length_b   7.859
_cell_length_c   7.859
_cell_angle_alpha   132.165
_cell_angle_beta   131.972
_cell_angle_gamma   70.121
_symmetry_Int_Tables_number   1
_cell_volume   262.221
_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
  In  In0  1  0.750  0.493  0.743  1.0
  In  In1  1  0.250  0.007  0.757  1.0
  In  In2  1  0.487  0.750  0.237  1.0
  In  In3  1  0.013  0.250  0.263  1.0
  As  As4  1  0.122  0.372  0.750  1.0
  As  As5  1  0.378  0.128  0.250  1.0
  Se  Se6  1  0.627  0.877  0.750  1.0
  Se  Se7  1  0.873  0.623  0.250  1.0
[/CIF]
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