data_In4SeCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In4SeCl
_chemical_formula_sum   'In4 Se1 Cl1'
_cell_volume   171.14
_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  In1  1  0.5  0.5  0.31  1.0
  In  In2  1  0.5  0.31  0.5  1.0
  In  In3  1  0.31  0.5  0.5  1.0
  In  In4  1  0.31  0.31  0.31  1.0
  Se  Se5  1  0.61  0.61  0.61  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_In4SeCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   15.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   In4SeCl
_chemical_formula_sum   'In12 Se3 Cl3'
_cell_volume   513.42
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.13  0.06  0.56  1.0
  In  In1  3  0.0  0.0  0.69  1.0
  Se  Se2  3  0.0  0.0  0.39  1.0
  Cl  Cl3  3  0.0  0.0  1.0  1.0

In In In In Se Cl
In In In In Se Cl 0 1 o o o 0 2 o o o 0 3 o o o 0 4 o o o 0 5 + o o 0 5 o + o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + o o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 o + o 2 5 o o + 3 5 + o o 3 5 o + o 3 5 o o + 4 5 + + o 4 5 + o + 4 5 o + + 
(In4Se)2Cl2 is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three hydrochloric acid atoms and three In4Se clusters. In each In4Se cluster, there are two inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to one In(2), two equivalent In(1), and one Se(1) atom. The In(1)-In(2) bond length is 2.08 Å. Both In(1)-In(1) bond lengths are 1.20 Å. The In(1)-Se(1) bond length is 2.70 Å. In the second In site, In(2) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms. Se(1) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms.