data_In3Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52
_cell_length_b   6.97
_cell_length_c   9.23
_cell_angle_alpha   53.11
_cell_angle_beta   47.89
_cell_angle_gamma   79.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Se2
_chemical_formula_sum   'In6 Se4'
_cell_volume   268.27
_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  0.61  0.96  0.68  1.0
  In  In1  1  0.82  0.68  0.68  1.0
  In  In2  1  0.72  0.09  0.26  1.0
  In  In3  1  0.93  0.37  0.26  1.0
  In  In4  1  0.22  0.82  0.06  1.0
  In  In5  1  0.11  0.41  0.31  1.0
  Se  Se6  1  0.06  0.09  0.78  1.0
  Se  Se7  1  0.38  0.55  0.78  1.0
  Se  Se8  1  0.16  0.96  0.36  1.0
  Se  Se9  1  0.48  0.5  0.36  1.0

data_In3Se2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.33
_cell_length_b   6.97
_cell_length_c   7.52
_cell_angle_alpha   79.0
_cell_angle_beta   65.11
_cell_angle_gamma   63.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Se2
_chemical_formula_sum   'In6 Se4'
_cell_volume   268.27
_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  0.04  0.64  0.71  1.0
  In  In1  1  0.18  0.88  0.72  1.0
  In  In2  1  0.32  0.36  0.5  1.0
  In  In3  1  0.59  0.73  0.58  1.0
  In  In4  1  0.63  0.63  0.81  1.0
  In  In5  1  0.91  0.35  0.02  1.0
  Se  Se6  1  0.04  0.32  0.47  1.0
  Se  Se7  1  0.45  0.33  0.84  1.0
  Se  Se8  1  0.5  0.86  0.15  1.0
  Se  Se9  1  0.91  0.87  0.16  1.0

In In In In In In Se Se Se Se
In In In In In In Se Se Se Se 0 4 o o + 0 1 o o o 0 3 o + o 0 2 o + o 0 7 o o o 1 8 + o o 1 7 o o o 2 7 o - o 2 9 o o o 2 6 + o - 2 3 o o o 3 5 + o o 3 7 + o - 3 9 o o o 4 5 o o o 4 6 o + - 5 6 o o o 5 7 o o - 5 9 o o o 6 9 o o o 
In3Se2 crystallizes in the triclinic P1 space group. There are six inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to one In(2), one In(3), one In(4), one In(5), and one Se(2) atom. The In(1)-In(2) bond length is 2.27 Å. The In(1)-In(3) bond length is 2.87 Å. The In(1)-In(4) bond length is 2.41 Å. The In(1)-In(5) bond length is 2.26 Å. The In(1)-Se(2) bond length is 2.93 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to one In(1), one Se(2), and one Se(3) atom. The In(2)-Se(2) bond length is 2.99 Å. The In(2)-Se(3) bond length is 1.98 Å. In the third In site, In(3) is bonded in a 5-coordinate geometry to one In(1), one In(4), one Se(1), one Se(2), and one Se(4) atom. The In(3)-In(4) bond length is 2.75 Å. The In(3)-Se(1) bond length is 3.32 Å. The In(3)-Se(2) bond length is 3.05 Å. The In(3)-Se(4) bond length is 3.34 Å. In the fourth In site, In(4) is bonded in a 3-coordinate geometry to one In(1), one In(3), one In(6), one Se(2), and one Se(4) atom. The In(4)-In(6) bond length is 1.81 Å. The In(4)-Se(2) bond length is 2.73 Å. The In(4)-Se(4) bond length is 2.94 Å. In the fifth In site, In(5) is bonded in a 4-coordinate geometry to one In(1), one In(6), one Se(1), and one Se(3) atom. The In(5)-In(6) bond length is 2.15 Å. The In(5)-Se(1) bond length is 3.02 Å. The In(5)-Se(3) bond length is 3.26 Å. In the sixth In site, In(6) is bonded in a 4-coordinate geometry to one In(4), one In(5), one Se(1), one Se(3), and one Se(4) atom. The In(6)-Se(1) bond length is 3.20 Å. The In(6)-Se(3) bond length is 2.87 Å. The In(6)-Se(4) bond length is 3.36 Å. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one In(3), one In(5), one In(6), and one Se(4) atom. The Se(1)-Se(4) bond length is 2.65 Å. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one In(1), one In(2), one In(3), and one In(4) atom. In the third Se site, Se(3) is bonded in a distorted single-bond geometry to one In(2), one In(5), and one In(6) atom. In the fourth Se site, Se(4) is bonded in a 4-coordinate geometry to one In(3), one In(4), one In(6), and one Se(1) atom.