data_CaIn2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   139.01
_cell_angle_beta   139.01
_cell_angle_gamma   59.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn2Sb
_chemical_formula_sum   'Ca1 In2 Sb1'
_cell_volume   111.87
_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  0.24  0.0  0.78  1.0
  In  In2  1  0.0  0.24  0.78  1.0
  Sb  Sb3  1  0.0  0.0  0.56  1.0

data_CaIn2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   119.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaIn2Sb
_chemical_formula_sum   'Ca2 In4 Sb2'
_cell_volume   223.74
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  In  In1  4  0.12  0.12  0.46  1.0
  Sb  Sb2  2  0.0  0.0  0.44  1.0

Ca In In Sb
CaIn2Sb crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 6-coordinate geometry to four equivalent In(1) and two equivalent Sb(1) atoms. There are two shorter (2.76 Å) and two longer (3.91 Å) Ca(1)-In(1) bond lengths. There is one shorter (2.79 Å) and one longer (3.61 Å) Ca(1)-Sb(1) bond length. In(1) is bonded in a single-bond geometry to two equivalent Ca(1) and one Sb(1) atom. The In(1)-Sb(1) bond length is 1.04 Å. Sb(1) is bonded in an L-shaped geometry to two equivalent Ca(1) and two equivalent In(1) atoms.