data_CrBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   3.48
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBi3
_chemical_formula_sum   'Cr1 Bi3'
_cell_volume   108.9
_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
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.74  0.74  0.77  1.0
  Bi  Bi1  1  0.0  0.0  0.49  1.0
  Bi  Bi2  1  0.74  0.74  0.21  1.0

data_CrBi3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrBi3
_chemical_formula_sum   'Cr2 Bi6'
_cell_volume   217.8
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.0  0.0  0.49  1.0
  Bi  Bi2  2  0.24  0.5  0.21  1.0
  Bi  Bi3  2  0.24  0.5  0.77  1.0

Cr Bi Bi Bi
Cr Bi Bi Bi 0 1 - - - 0 3 - - o 1 2 + + o 2 3 - - o 2 2 + o o 2 2 o + o 
CrBi3 crystallizes in the monoclinic Cm space group. Cr(1) is bonded in a distorted bent 120 degrees geometry to one Bi(1) and one Bi(3) atom. The Cr(1)-Bi(1) bond length is 2.41 Å. The Cr(1)-Bi(3) bond length is 2.27 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted single-bond geometry to one Cr(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 2.83 Å. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one Bi(1), one Bi(3), and four equivalent Bi(2) atoms. The Bi(2)-Bi(3) bond length is 2.83 Å. All Bi(2)-Bi(2) bond lengths are 3.48 Å. In the third Bi site, Bi(3) is bonded in a single-bond geometry to one Cr(1) and one Bi(2) atom.