data_CaCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCuBi2
_chemical_formula_sum   'Ca1 Cu1 Bi2'
_cell_volume   104.7
_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  Ca2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.64  0.64  0.0  1.0
  Bi  Bi0  1  0.64  0.0  0.88  1.0
  Bi  Bi1  1  0.0  0.64  0.88  1.0

data_CaCuBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   3.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaCuBi2
_chemical_formula_sum   'Ca2 Cu2 Bi4'
_cell_volume   209.4
_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
  Cu  Cu1  2  0.14  0.5  0.0  1.0
  Bi  Bi2  4  0.32  0.32  0.88  1.0

Ca Cu Bi Bi
Ca Cu Bi Bi 0 2 - o - 0 3 o - - 1 3 + o - 1 2 o + - 
CaCuBi2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaCuBi2 clusters. Ca(1) is bonded in a distorted L-shaped geometry to two equivalent Bi(1) atoms. Both Ca(1)-Bi(1) bond lengths are 1.97 Å. Cu(1) is bonded in a distorted L-shaped geometry to two equivalent Bi(1) atoms. Both Cu(1)-Bi(1) bond lengths are 1.97 Å. Bi(1) is bonded in a 1-coordinate geometry to one Ca(1) and one Cu(1) atom.