The material described by In4Se3 crystallizes in the orthorhombic Pnnm space group. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. In the second In site, In(2) is bonded in a 3-coordinate geometry to one In(3), one Se(3), and two equivalent Se(1) atoms. In the third In site, In(3) is bonded in a distorted L-shaped geometry to one In(2), one In(4), and two equivalent Se(2) atoms. In the fourth In site, In(4) is bonded in a distorted trigonal non-coplanar geometry to one In(3), one Se(2), and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one In(4), two equivalent In(1), and two equivalent In(3) atoms. In the third Se site, Se(3) is bonded in a distorted trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. is represented by the CIF file [CIF]
data_In4Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.115
_cell_length_b   12.485
_cell_length_c   15.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   800.328
_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  0.000  0.607  0.575  1.0
  In  In1  1  0.000  0.393  0.425  1.0
  In  In2  1  0.500  0.107  0.925  1.0
  In  In3  1  0.500  0.893  0.075  1.0
  In  In4  1  0.500  0.144  0.536  1.0
  In  In5  1  0.500  0.856  0.464  1.0
  In  In6  1  0.000  0.644  0.964  1.0
  In  In7  1  0.000  0.356  0.036  1.0
  In  In8  1  0.500  0.026  0.688  1.0
  In  In9  1  0.500  0.974  0.312  1.0
  In  In10  1  0.000  0.526  0.812  1.0
  In  In11  1  0.000  0.474  0.188  1.0
  In  In12  1  0.500  0.840  0.789  1.0
  In  In13  1  0.500  0.160  0.211  1.0
  In  In14  1  0.000  0.340  0.711  1.0
  In  In15  1  0.000  0.660  0.289  1.0
  Se  Se16  1  0.500  0.657  0.071  1.0
  Se  Se17  1  0.500  0.343  0.929  1.0
  Se  Se18  1  0.000  0.157  0.429  1.0
  Se  Se19  1  0.000  0.843  0.571  1.0
  Se  Se20  1  0.500  0.640  0.729  1.0
  Se  Se21  1  0.500  0.360  0.271  1.0
  Se  Se22  1  0.000  0.140  0.771  1.0
  Se  Se23  1  0.000  0.860  0.229  1.0
  Se  Se24  1  0.500  0.347  0.599  1.0
  Se  Se25  1  0.500  0.653  0.401  1.0
  Se  Se26  1  0.000  0.847  0.901  1.0
  Se  Se27  1  0.000  0.153  0.099  1.0
[/CIF]
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The material described by In4Se3 crystallizes in the orthorhombic Pnnm space group. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one Se(1) and two equivalent Se(2) atoms. In the second In site, In(2) is bonded in a 3-coordinate geometry to one In(3), one Se(3), and two equivalent Se(1) atoms. In the third In site, In(3) is bonded in a distorted L-shaped geometry to one In(2), one In(4), and two equivalent Se(2) atoms. In the fourth In site, In(4) is bonded in a distorted trigonal non-coplanar geometry to one In(3), one Se(2), and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one In(1) and two equivalent In(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one In(4), two equivalent In(1), and two equivalent In(3) atoms. In the third Se site, Se(3) is bonded in a distorted trigonal non-coplanar geometry to one In(2) and two equivalent In(4) atoms. is represented by the CIF file [CIF]
data_In4Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.115
_cell_length_b   12.485
_cell_length_c   15.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   800.328
_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  0.000  0.607  0.575  1.0
  In  In1  1  0.000  0.393  0.425  1.0
  In  In2  1  0.500  0.107  0.925  1.0
  In  In3  1  0.500  0.893  0.075  1.0
  In  In4  1  0.500  0.144  0.536  1.0
  In  In5  1  0.500  0.856  0.464  1.0
  In  In6  1  0.000  0.644  0.964  1.0
  In  In7  1  0.000  0.356  0.036  1.0
  In  In8  1  0.500  0.026  0.688  1.0
  In  In9  1  0.500  0.974  0.312  1.0
  In  In10  1  0.000  0.526  0.812  1.0
  In  In11  1  0.000  0.474  0.188  1.0
  In  In12  1  0.500  0.840  0.789  1.0
  In  In13  1  0.500  0.160  0.211  1.0
  In  In14  1  0.000  0.340  0.711  1.0
  In  In15  1  0.000  0.660  0.289  1.0
  Se  Se16  1  0.500  0.657  0.071  1.0
  Se  Se17  1  0.500  0.343  0.929  1.0
  Se  Se18  1  0.000  0.157  0.429  1.0
  Se  Se19  1  0.000  0.843  0.571  1.0
  Se  Se20  1  0.500  0.640  0.729  1.0
  Se  Se21  1  0.500  0.360  0.271  1.0
  Se  Se22  1  0.000  0.140  0.771  1.0
  Se  Se23  1  0.000  0.860  0.229  1.0
  Se  Se24  1  0.500  0.347  0.599  1.0
  Se  Se25  1  0.500  0.653  0.401  1.0
  Se  Se26  1  0.000  0.847  0.901  1.0
  Se  Se27  1  0.000  0.153  0.099  1.0
[/CIF]
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