data_InSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSe2
_chemical_formula_sum   'In3 Se6'
_cell_volume   240.01
_cell_formula_units_Z   3
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  0.0  0.26  0.54  1.0
  In  In1  1  0.69  0.13  0.54  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.16  0.0  0.54  1.0
  Se  Se4  1  0.92  0.87  0.54  1.0
  Se  Se5  1  0.61  0.52  0.54  1.0
  Se  Se6  1  0.8  0.0  0.0  1.0
  Se  Se7  1  0.6  0.16  0.0  1.0
  Se  Se8  1  0.29  0.24  0.0  1.0

data_InSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   7.39
_cell_length_c   7.39
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSe2
_chemical_formula_sum   'In3 Se6'
_cell_volume   240.01
_cell_formula_units_Z   3
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  0.0  0.0  0.0  1.0
  In  In1  1  0.54  0.0  0.26  1.0
  In  In2  1  0.54  0.69  0.13  1.0
  Se  Se3  1  -0.0  0.6  0.16  1.0
  Se  Se4  1  0.0  0.29  0.24  1.0
  Se  Se5  1  0.0  0.8  0.0  1.0
  Se  Se6  1  0.54  0.16  0.0  1.0
  Se  Se7  1  0.54  0.61  0.52  1.0
  Se  Se8  1  0.54  0.92  0.87  1.0

In In In Se Se Se Se Se Se
In In In Se Se Se Se Se Se 0 1 - o o 1 7 o o + 1 7 o o o 2 6 - o o 2 8 o o o 3 4 - - o 4 5 o o o 6 7 o o o 7 8 o o o 
InSe2 crystallizes in the triclinic P1 space group. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one In(2), one Se(1), and one Se(2) atom. The In(1)-In(2) bond length is 1.97 Å. The In(1)-Se(1) bond length is 2.77 Å. The In(1)-Se(2) bond length is 2.63 Å. In the second In site, In(2) is bonded in a 7-coordinate geometry to one In(1), one Se(2), one Se(3), two equivalent Se(4), and two equivalent Se(5) atoms. The In(2)-Se(2) bond length is 3.08 Å. The In(2)-Se(3) bond length is 3.23 Å. There is one shorter (2.80 Å) and one longer (3.14 Å) In(2)-Se(4) bond length. There is one shorter (2.48 Å) and one longer (2.86 Å) In(2)-Se(5) bond length. In the third In site, In(3) is bonded in a 2-coordinate geometry to one Se(4), one Se(6), two equivalent Se(1), and two equivalent Se(2) atoms. The In(3)-Se(4) bond length is 1.47 Å. The In(3)-Se(6) bond length is 1.99 Å. There is one shorter (2.64 Å) and one longer (3.00 Å) In(3)-Se(1) bond length. There is one shorter (2.48 Å) and one longer (2.86 Å) In(3)-Se(2) bond length. There are six inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one In(1), two equivalent In(3), one Se(2), and one Se(6) atom. The Se(1)-Se(2) bond length is 1.58 Å. The Se(1)-Se(6) bond length is 2.80 Å. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one In(1), one In(2), two equivalent In(3), one Se(1), and one Se(3) atom. The Se(2)-Se(3) bond length is 2.45 Å. In the third Se site, Se(3) is bonded in a bent 120 degrees geometry to one In(2) and one Se(2) atom. In the fourth Se site, Se(4) is bonded in a single-bond geometry to one In(3), two equivalent In(2), and one Se(5) atom. The Se(4)-Se(5) bond length is 2.31 Å. In the fifth Se site, Se(5) is bonded in a 4-coordinate geometry to two equivalent In(2), one Se(4), and one Se(6) atom. The Se(5)-Se(6) bond length is 2.61 Å. In the sixth Se site, Se(6) is bonded in a single-bond geometry to one In(3), one Se(1), and one Se(5) atom.