The material structure described by InGaSe3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(3), one Se(4), one Se(6), and one Se(9) atom to form InSe5 trigonal bipyramids that share  a cornercorner with one Ga(2)Se4 tetrahedra, corners with three equivalent Ga(3)Se4 tetrahedra,  an edgeedge with one Ga(1)Se4 tetrahedra,  an edgeedge with one In(2)Se5 trigonal bipyramid, and  an edgeedge with one In(3)Se5 trigonal bipyramid. In the second In site, In(2) is bonded to one Se(1), one Se(2), one Se(4), one Se(5), and one Se(7) atom to form InSe5 trigonal bipyramids that share  a cornercorner with one Ga(3)Se4 tetrahedra, corners with three equivalent Ga(1)Se4 tetrahedra,  an edgeedge with one Ga(2)Se4 tetrahedra,  an edgeedge with one In(1)Se5 trigonal bipyramid, and  an edgeedge with one In(3)Se5 trigonal bipyramid. In the third In site, In(3) is bonded to one Se(2), one Se(3), one Se(5), one Se(6), and one Se(8) atom to form InSe5 trigonal bipyramids that share  a cornercorner with one Ga(1)Se4 tetrahedra, corners with three equivalent Ga(2)Se4 tetrahedra,  an edgeedge with one Ga(3)Se4 tetrahedra,  an edgeedge with one In(1)Se5 trigonal bipyramid, and  an edgeedge with one In(2)Se5 trigonal bipyramid. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(1), one Se(5), one Se(7), and one Se(9) atom to form GaSe4 tetrahedra that share  a cornercorner with one Ga(2)Se4 tetrahedra,  a cornercorner with one Ga(3)Se4 tetrahedra,  a cornercorner with one In(3)Se5 trigonal bipyramid, corners with three equivalent In(2)Se5 trigonal bipyramids, and  an edgeedge with one In(1)Se5 trigonal bipyramid. In the second Ga site, Ga(2) is bonded to one Se(2), one Se(6), one Se(7), and one Se(8) atom to form GaSe4 tetrahedra that share  a cornercorner with one Ga(1)Se4 tetrahedra,  a cornercorner with one Ga(3)Se4 tetrahedra,  a cornercorner with one In(1)Se5 trigonal bipyramid, corners with three equivalent In(3)Se5 trigonal bipyramids, and  an edgeedge with one In(2)Se5 trigonal bipyramid. In the third Ga site, Ga(3) is bonded to one Se(3), one Se(4), one Se(8), and one Se(9) atom to form GaSe4 tetrahedra that share  a cornercorner with one Ga(1)Se4 tetrahedra,  a cornercorner with one Ga(2)Se4 tetrahedra,  a cornercorner with one In(2)Se5 trigonal bipyramid, corners with three equivalent In(1)Se5 trigonal bipyramids, and  an edgeedge with one In(3)Se5 trigonal bipyramid. There are nine inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one In(1), one In(2), and one Ga(1) atom. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one In(2), one In(3), and one Ga(2) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one In(1), one In(3), and one Ga(3) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one In(1), one In(2), and one Ga(3) atom. In the fifth Se site, Se(5) is bonded in a trigonal non-coplanar geometry to one In(2), one In(3), and one Ga(1) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to one In(1), one In(3), and one Ga(2) atom. In the seventh Se site, Se(7) is bonded in a trigonal non-coplanar geometry to one In(2), one Ga(1), and one Ga(2) atom. In the eighth Se site, Se(8) is bonded in a trigonal non-coplanar geometry to one In(3), one Ga(2), and one Ga(3) atom. In the ninth Se site, Se(9) is bonded in a trigonal non-coplanar geometry to one In(1), one Ga(1), and one Ga(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_InGaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.059
_cell_length_b   7.059
_cell_length_c   18.979
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   119.929
_symmetry_Int_Tables_number   1
_cell_volume   819.593
_cell_formula_units_Z   6
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  0.329  0.329  0.004  1.0
  In  In1  1  0.002  0.330  0.170  1.0
  In  In2  1  0.329  0.999  0.837  1.0
  In  In3  1  0.671  0.001  0.337  1.0
  In  In4  1  0.998  0.670  0.670  1.0
  In  In5  1  0.671  0.671  0.504  1.0
  Ga  Ga6  1  0.666  0.682  0.141  1.0
  Ga  Ga7  1  0.984  0.665  0.308  1.0
  Ga  Ga8  1  0.682  0.016  0.975  1.0
  Ga  Ga9  1  0.318  0.984  0.475  1.0
  Ga  Ga10  1  0.016  0.335  0.808  1.0
  Ga  Ga11  1  0.334  0.318  0.641  1.0
  Se  Se12  1  0.364  0.317  0.153  1.0
  Se  Se13  1  0.047  0.363  0.320  1.0
  Se  Se14  1  0.317  0.953  0.987  1.0
  Se  Se15  1  0.683  0.047  0.487  1.0
  Se  Se16  1  0.953  0.637  0.820  1.0
  Se  Se17  1  0.636  0.683  0.653  1.0
  Se  Se18  1  0.970  0.350  0.022  1.0
  Se  Se19  1  0.622  0.971  0.188  1.0
  Se  Se20  1  0.350  0.379  0.855  1.0
  Se  Se21  1  0.650  0.621  0.355  1.0
  Se  Se22  1  0.378  0.029  0.688  1.0
  Se  Se23  1  0.030  0.650  0.522  1.0
  Se  Se24  1  0.009  0.712  0.180  1.0
  Se  Se25  1  0.296  0.008  0.347  1.0
  Se  Se26  1  0.712  0.703  0.013  1.0
  Se  Se27  1  0.288  0.297  0.513  1.0
  Se  Se28  1  0.704  0.992  0.847  1.0
  Se  Se29  1  0.991  0.288  0.680  1.0
[/CIF]
.
The material structure described by InGaSe3 crystallizes in the monoclinic P2_1 space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one Se(1), one Se(3), one Se(4), one Se(6), and one Se(9) atom to form InSe5 trigonal bipyramids that share  a cornercorner with one Ga(2)Se4 tetrahedra, corners with three equivalent Ga(3)Se4 tetrahedra,  an edgeedge with one Ga(1)Se4 tetrahedra,  an edgeedge with one In(2)Se5 trigonal bipyramid, and  an edgeedge with one In(3)Se5 trigonal bipyramid. In the second In site, In(2) is bonded to one Se(1), one Se(2), one Se(4), one Se(5), and one Se(7) atom to form InSe5 trigonal bipyramids that share  a cornercorner with one Ga(3)Se4 tetrahedra, corners with three equivalent Ga(1)Se4 tetrahedra,  an edgeedge with one Ga(2)Se4 tetrahedra,  an edgeedge with one In(1)Se5 trigonal bipyramid, and  an edgeedge with one In(3)Se5 trigonal bipyramid. In the third In site, In(3) is bonded to one Se(2), one Se(3), one Se(5), one Se(6), and one Se(8) atom to form InSe5 trigonal bipyramids that share  a cornercorner with one Ga(1)Se4 tetrahedra, corners with three equivalent Ga(2)Se4 tetrahedra,  an edgeedge with one Ga(3)Se4 tetrahedra,  an edgeedge with one In(1)Se5 trigonal bipyramid, and  an edgeedge with one In(2)Se5 trigonal bipyramid. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Se(1), one Se(5), one Se(7), and one Se(9) atom to form GaSe4 tetrahedra that share  a cornercorner with one Ga(2)Se4 tetrahedra,  a cornercorner with one Ga(3)Se4 tetrahedra,  a cornercorner with one In(3)Se5 trigonal bipyramid, corners with three equivalent In(2)Se5 trigonal bipyramids, and  an edgeedge with one In(1)Se5 trigonal bipyramid. In the second Ga site, Ga(2) is bonded to one Se(2), one Se(6), one Se(7), and one Se(8) atom to form GaSe4 tetrahedra that share  a cornercorner with one Ga(1)Se4 tetrahedra,  a cornercorner with one Ga(3)Se4 tetrahedra,  a cornercorner with one In(1)Se5 trigonal bipyramid, corners with three equivalent In(3)Se5 trigonal bipyramids, and  an edgeedge with one In(2)Se5 trigonal bipyramid. In the third Ga site, Ga(3) is bonded to one Se(3), one Se(4), one Se(8), and one Se(9) atom to form GaSe4 tetrahedra that share  a cornercorner with one Ga(1)Se4 tetrahedra,  a cornercorner with one Ga(2)Se4 tetrahedra,  a cornercorner with one In(2)Se5 trigonal bipyramid, corners with three equivalent In(1)Se5 trigonal bipyramids, and  an edgeedge with one In(3)Se5 trigonal bipyramid. There are nine inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted T-shaped geometry to one In(1), one In(2), and one Ga(1) atom. In the second Se site, Se(2) is bonded in a distorted T-shaped geometry to one In(2), one In(3), and one Ga(2) atom. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one In(1), one In(3), and one Ga(3) atom. In the fourth Se site, Se(4) is bonded in a trigonal non-coplanar geometry to one In(1), one In(2), and one Ga(3) atom. In the fifth Se site, Se(5) is bonded in a trigonal non-coplanar geometry to one In(2), one In(3), and one Ga(1) atom. In the sixth Se site, Se(6) is bonded in a trigonal non-coplanar geometry to one In(1), one In(3), and one Ga(2) atom. In the seventh Se site, Se(7) is bonded in a trigonal non-coplanar geometry to one In(2), one Ga(1), and one Ga(2) atom. In the eighth Se site, Se(8) is bonded in a trigonal non-coplanar geometry to one In(3), one Ga(2), and one Ga(3) atom. In the ninth Se site, Se(9) is bonded in a trigonal non-coplanar geometry to one In(1), one Ga(1), and one Ga(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_InGaSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.059
_cell_length_b   7.059
_cell_length_c   18.979
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   119.929
_symmetry_Int_Tables_number   1
_cell_volume   819.593
_cell_formula_units_Z   6
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  0.329  0.329  0.004  1.0
  In  In1  1  0.002  0.330  0.170  1.0
  In  In2  1  0.329  0.999  0.837  1.0
  In  In3  1  0.671  0.001  0.337  1.0
  In  In4  1  0.998  0.670  0.670  1.0
  In  In5  1  0.671  0.671  0.504  1.0
  Ga  Ga6  1  0.666  0.682  0.141  1.0
  Ga  Ga7  1  0.984  0.665  0.308  1.0
  Ga  Ga8  1  0.682  0.016  0.975  1.0
  Ga  Ga9  1  0.318  0.984  0.475  1.0
  Ga  Ga10  1  0.016  0.335  0.808  1.0
  Ga  Ga11  1  0.334  0.318  0.641  1.0
  Se  Se12  1  0.364  0.317  0.153  1.0
  Se  Se13  1  0.047  0.363  0.320  1.0
  Se  Se14  1  0.317  0.953  0.987  1.0
  Se  Se15  1  0.683  0.047  0.487  1.0
  Se  Se16  1  0.953  0.637  0.820  1.0
  Se  Se17  1  0.636  0.683  0.653  1.0
  Se  Se18  1  0.970  0.350  0.022  1.0
  Se  Se19  1  0.622  0.971  0.188  1.0
  Se  Se20  1  0.350  0.379  0.855  1.0
  Se  Se21  1  0.650  0.621  0.355  1.0
  Se  Se22  1  0.378  0.029  0.688  1.0
  Se  Se23  1  0.030  0.650  0.522  1.0
  Se  Se24  1  0.009  0.712  0.180  1.0
  Se  Se25  1  0.296  0.008  0.347  1.0
  Se  Se26  1  0.712  0.703  0.013  1.0
  Se  Se27  1  0.288  0.297  0.513  1.0
  Se  Se28  1  0.704  0.992  0.847  1.0
  Se  Se29  1  0.991  0.288  0.680  1.0
[/CIF]
.