data_CaInSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInSb
_chemical_formula_sum   'Ca1 In1 Sb1'
_cell_volume   100.2
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  In  In1  1  0.84  0.84  0.84  1.0
  Sb  Sb2  1  0.69  0.69  0.69  1.0

data_CaInSb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaInSb
_chemical_formula_sum   'Ca3 In3 Sb3'
_cell_volume   300.6
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  In  In1  3  0.0  0.0  0.16  1.0
  Sb  Sb2  3  0.0  0.0  0.31  1.0

Ca In Sb
CaInSb crystallizes in the trigonal R3m space group. Ca(1) is bonded to one In(1) and three equivalent Sb(1) atoms to form distorted CaInSb3 trigonal pyramids that share  a cornercorner with one Sb(1)Ca3In trigonal pyramid and corners with six equivalent Ca(1)InSb3 trigonal pyramids. The Ca(1)-In(1) bond length is 2.00 Å. All Ca(1)-Sb(1) bond lengths are 3.02 Å. In(1) is bonded in a linear geometry to one Ca(1) and one Sb(1) atom. The In(1)-Sb(1) bond length is 2.00 Å. Sb(1) is bonded to three equivalent Ca(1) and one In(1) atom to form SbCa3In trigonal pyramids that share  a cornercorner with one Ca(1)InSb3 trigonal pyramid and corners with six equivalent Sb(1)Ca3In trigonal pyramids.