data_Ca5Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.44
_cell_length_b   7.44
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Bi3
_chemical_formula_sum   'Ca5 Bi3'
_cell_volume   264.28
_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  Ca3  1  0.0  0.0  0.0  1.0
  Ca  Ca4  1  0.11  0.06  0.0  1.0
  Ca  Ca5  1  0.11  0.94  0.0  1.0
  Ca  Ca6  1  0.43  0.0  0.56  1.0
  Ca  Ca7  1  0.99  0.0  0.56  1.0
  Bi  Bi0  1  0.21  0.0  0.0  1.0
  Bi  Bi1  1  0.21  0.13  0.56  1.0
  Bi  Bi2  1  0.21  0.87  0.56  1.0

data_Ca5Bi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   7.44
_cell_length_c   7.44
_cell_angle_alpha   111.02
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Bi3
_chemical_formula_sum   'Ca5 Bi3'
_cell_volume   264.28
_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
  Ca  Ca1  1  0.0  0.11  0.06  1.0
  Ca  Ca2  1  0.0  0.11  0.94  1.0
  Ca  Ca3  1  0.56  0.43  0.0  1.0
  Ca  Ca4  1  0.56  0.99  0.0  1.0
  Bi  Bi5  1  0.0  0.21  0.0  1.0
  Bi  Bi6  1  0.56  0.21  0.13  1.0
  Bi  Bi7  1  0.56  0.21  0.87  1.0

Ca Ca Ca Ca Ca Bi Bi Bi
Ca5Bi3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ca3Bi cluster and two CaBi clusters. In the Ca3Bi cluster, there are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Ca(2) atom. The Ca(1)-Ca(2) bond length is 0.76 Å. In the second Ca site, Ca(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(3), and one Bi(1) atom. The Ca(2)-Ca(3) bond length is 0.96 Å. The Ca(2)-Bi(1) bond length is 1.06 Å. In the third Ca site, Ca(3) is bonded in a distorted single-bond geometry to one Ca(2) and one Bi(1) atom. The Ca(3)-Bi(1) bond length is 0.76 Å. Bi(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Ca(3) atom. In each CaBi cluster, Ca(4) is bonded in a distorted single-bond geometry to one Bi(3) atom. The Ca(4)-Bi(3) bond length is 1.56 Å. Bi(3) is bonded in a distorted single-bond geometry to one Ca(4) atom.