data_CaNiBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiBi2
_chemical_formula_sum   'Ca1 Ni1 Bi2'
_cell_volume   104.09
_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  0.71  1.0
  Ni  Ni3  1  0.73  0.73  0.74  1.0
  Bi  Bi0  1  0.0  0.0  0.99  1.0
  Bi  Bi1  1  0.73  0.73  0.31  1.0

data_CaNiBi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   8.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNiBi2
_chemical_formula_sum   'Ca2 Ni2 Bi4'
_cell_volume   208.17
_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  0.71  1.0
  Ni  Ni1  2  0.23  0.5  0.74  1.0
  Bi  Bi2  2  0.0  0.0  0.99  1.0
  Bi  Bi3  2  0.23  0.5  0.31  1.0

Ca Ni Bi Bi
CaNiBi2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted single-bond geometry to one Ni(1), one Bi(1), and one Bi(2) atom. The Ca(1)-Ni(1) bond length is 1.36 Å. The Ca(1)-Bi(1) bond length is 2.51 Å. The Ca(1)-Bi(2) bond length is 3.71 Å. Ni(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 1-coordinate geometry to one Ca(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 3.02 Å. In the second Bi site, Bi(2) is bonded to one Ca(1), one Bi(1), and four equivalent Bi(2) atoms to form a mixture of distorted edge and corner-sharing BiCaBi5 octahedra. The corner-sharing octahedra are not tilted. All Bi(2)-Bi(2) bond lengths are 3.46 Å.