The compound described by AgInSe2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. Ag(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form AgSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra and corners with eight equivalent In(1)Se4 tetrahedra. In(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form InSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with eight equivalent Ag(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form corner-sharing SeIn2Ag2 tetrahedra. is represented by the CIF file [CIF]
data_InAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.488
_cell_length_b   8.755
_cell_length_c   7.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.190
_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
  In  In0  1  0.073  0.629  0.613  1.0
  In  In1  1  0.927  0.371  0.113  1.0
  In  In2  1  0.427  0.129  0.113  1.0
  In  In3  1  0.573  0.871  0.613  1.0
  Ag  Ag4  1  0.088  0.130  0.621  1.0
  Ag  Ag5  1  0.912  0.870  0.121  1.0
  Ag  Ag6  1  0.412  0.630  0.121  1.0
  Ag  Ag7  1  0.588  0.370  0.621  1.0
  Se  Se8  1  0.078  0.622  0.985  1.0
  Se  Se9  1  0.922  0.378  0.485  1.0
  Se  Se10  1  0.422  0.122  0.485  1.0
  Se  Se11  1  0.578  0.878  0.985  1.0
  Se  Se12  1  0.091  0.122  0.996  1.0
  Se  Se13  1  0.909  0.878  0.496  1.0
  Se  Se14  1  0.409  0.622  0.496  1.0
  Se  Se15  1  0.591  0.378  0.996  1.0
[/CIF]
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The compound described by AgInSe2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. Ag(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form AgSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra and corners with eight equivalent In(1)Se4 tetrahedra. In(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form InSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with eight equivalent Ag(1)Se4 tetrahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form corner-sharing SeIn2Ag2 tetrahedra. In the second Se site, Se(2) is bonded to two equivalent Ag(1) and two equivalent In(1) atoms to form corner-sharing SeIn2Ag2 tetrahedra. is represented by the CIF file [CIF]
data_InAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.488
_cell_length_b   8.755
_cell_length_c   7.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   468.190
_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
  In  In0  1  0.073  0.629  0.613  1.0
  In  In1  1  0.927  0.371  0.113  1.0
  In  In2  1  0.427  0.129  0.113  1.0
  In  In3  1  0.573  0.871  0.613  1.0
  Ag  Ag4  1  0.088  0.130  0.621  1.0
  Ag  Ag5  1  0.912  0.870  0.121  1.0
  Ag  Ag6  1  0.412  0.630  0.121  1.0
  Ag  Ag7  1  0.588  0.370  0.621  1.0
  Se  Se8  1  0.078  0.622  0.985  1.0
  Se  Se9  1  0.922  0.378  0.485  1.0
  Se  Se10  1  0.422  0.122  0.485  1.0
  Se  Se11  1  0.578  0.878  0.985  1.0
  Se  Se12  1  0.091  0.122  0.996  1.0
  Se  Se13  1  0.909  0.878  0.496  1.0
  Se  Se14  1  0.409  0.622  0.496  1.0
  Se  Se15  1  0.591  0.378  0.996  1.0
[/CIF]
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