data_CaBiSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   138.01
_cell_angle_beta   138.01
_cell_angle_gamma   60.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBiSb2
_chemical_formula_sum   'Ca1 Bi1 Sb2'
_cell_volume   116.81
_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  Ca1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.3  0.77  1.0
  Sb  Sb2  1  0.3  0.0  0.77  1.0
  Sb  Sb3  1  0.0  0.0  0.53  1.0

data_CaBiSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   6.41
_cell_angle_alpha   110.99
_cell_angle_beta   110.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBiSb2
_chemical_formula_sum   'Ca1 Bi1 Sb2'
_cell_volume   116.81
_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
  Bi  Bi1  1  0.47  0.77  0.47  1.0
  Sb  Sb2  1  0.53  0.53  0.53  1.0
  Sb  Sb3  1  0.77  0.47  0.47  1.0

Ca Bi Sb Sb
CaBiSb2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a 8-coordinate geometry to three equivalent Bi(1), two equivalent Sb(2), and three equivalent Sb(1) atoms. There are a spread of Ca(1)-Bi(1) bond distances ranging from 3.19-3.71 Å. There is one shorter (3.01 Å) and one longer (3.40 Å) Ca(1)-Sb(2) bond length. There are a spread of Ca(1)-Sb(1) bond distances ranging from 3.19-3.71 Å. Bi(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one Sb(2) atom. The Bi(1)-Sb(2) bond length is 1.28 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one Sb(2) atom. The Sb(1)-Sb(2) bond length is 1.28 Å. In the second Sb site, Sb(2) is bonded in a distorted water-like geometry to two equivalent Ca(1), one Bi(1), and one Sb(1) atom.