data_InSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSb2Se
_chemical_formula_sum   'In1 Sb2 Se1'
_cell_volume   102.59
_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  0.86  0.86  0.86  1.0
  Sb  Sb1  1  0.57  0.57  0.57  1.0
  Sb  Sb2  1  0.72  0.72  0.72  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_InSb2Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   12.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InSb2Se
_chemical_formula_sum   'In3 Sb6 Se3'
_cell_volume   307.78
_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  3  0.0  0.0  0.14  1.0
  Sb  Sb1  3  0.0  0.0  0.28  1.0
  Sb  Sb2  3  0.0  0.0  0.43  1.0
  Se  Se3  3  0.0  0.0  1.0  1.0

In Sb Sb Se
InSb2Se crystallizes in the trigonal R3m space group. In(1) is bonded in a distorted linear geometry to one Sb(2), three equivalent Sb(1), and one Se(1) atom. The In(1)-Sb(2) bond length is 1.83 Å. All In(1)-Sb(1) bond lengths are 3.10 Å. The In(1)-Se(1) bond length is 1.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to three equivalent In(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 1.83 Å. In the second Sb site, Sb(2) is bonded in a 5-coordinate geometry to one In(1), one Sb(1), and three equivalent Se(1) atoms. All Sb(2)-Se(1) bond lengths are 3.10 Å. Se(1) is bonded in a single-bond geometry to one In(1) and three equivalent Sb(2) atoms.