data_InSi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42
_cell_length_b   7.42
_cell_length_c   7.42
_cell_angle_alpha   28.77
_cell_angle_beta   28.77
_cell_angle_gamma   28.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSi2Se
_chemical_formula_sum   'In1 Si2 Se1'
_cell_volume   83.7
_cell_formula_units_Z   1
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  0.66  1.0
  Si  Si2  1  0.0  0.0  0.47  1.0
  Si  Si3  1  0.0  0.0  0.86  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_InSi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   3.69
_cell_length_c   7.42
_cell_angle_alpha   90.0
_cell_angle_beta   106.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InSi2Se
_chemical_formula_sum   'In2 Si4 Se2'
_cell_volume   167.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.34  1.0
  Si  Si1  2  0.0  0.0  0.14  1.0
  Si  Si2  2  0.0  0.0  0.53  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

In Si Si Se
In Si Si Se 0 1 o o o 0 2 o o o 2 3 o o + 
InSi2Se is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two InSi2Se clusters. In(1) is bonded in a linear geometry to one Si(1) and one Si(2) atom. The In(1)-Si(1) bond length is 1.48 Å. The In(1)-Si(2) bond length is 1.48 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one In(1) atom. In the second Si site, Si(2) is bonded in a linear geometry to one In(1) and one Se(1) atom. The Si(2)-Se(1) bond length is 1.01 Å. Se(1) is bonded in a single-bond geometry to one Si(2) atom.