data_InSiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InSiSb2
_chemical_formula_sum   'In1 Si1 Sb2'
_cell_volume   98.35
_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  0.83  0.83  0.83  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.5  0.5  0.5  1.0
  Sb  Sb2  1  0.66  0.66  0.66  1.0

data_InSiSb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InSiSb2
_chemical_formula_sum   'In3 Si3 Sb6'
_cell_volume   295.04
_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  0.17  1.0
  Si  Si1  3  0.0  0.0  1.0  1.0
  Sb  Sb2  3  0.0  0.0  0.34  1.0
  Sb  Sb3  3  0.0  0.0  0.5  1.0

In Si Sb Sb
In Si Sb Sb 0 3 o o o 0 1 + + + 2 3 o o o 
InSiSb2 crystallizes in the trigonal R3m space group. In(1) is bonded to one Si(1), one Sb(2), and three equivalent Sb(1) atoms to form distorted InSiSb4 trigonal bipyramids that share corners with six equivalent In(1)SiSb4 trigonal bipyramids,  a cornercorner with one Sb(1)In3Sb trigonal pyramid, corners with three equivalent Si(1)InSb3 trigonal pyramids, and edges with three equivalent Sb(2)InSi3Sb trigonal bipyramids. The In(1)-Si(1) bond length is 2.13 Å. The In(1)-Sb(2) bond length is 2.13 Å. All In(1)-Sb(1) bond lengths are 2.99 Å. Si(1) is bonded to one In(1) and three equivalent Sb(2) atoms to form SiInSb3 trigonal pyramids that share  a cornercorner with one Sb(2)InSi3Sb trigonal bipyramid, corners with three equivalent In(1)SiSb4 trigonal bipyramids, corners with six equivalent Si(1)InSb3 trigonal pyramids, and edges with three equivalent Sb(1)In3Sb trigonal pyramids. All Si(1)-Sb(2) bond lengths are 2.99 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent In(1) and one Sb(2) atom to form SbIn3Sb trigonal pyramids that share  a cornercorner with one In(1)SiSb4 trigonal bipyramid, corners with three equivalent Sb(2)InSi3Sb trigonal bipyramids, corners with six equivalent Sb(1)In3Sb trigonal pyramids, and edges with three equivalent Si(1)InSb3 trigonal pyramids. The Sb(1)-Sb(2) bond length is 2.13 Å. In the second Sb site, Sb(2) is bonded to one In(1), three equivalent Si(1), and one Sb(1) atom to form distorted SbInSi3Sb trigonal bipyramids that share corners with six equivalent Sb(2)InSi3Sb trigonal bipyramids,  a cornercorner with one Si(1)InSb3 trigonal pyramid, corners with three equivalent Sb(1)In3Sb trigonal pyramids, and edges with three equivalent In(1)SiSb4 trigonal bipyramids.