data_CrGeBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGeBi2
_chemical_formula_sum   'Cr1 Ge1 Bi2'
_cell_volume   101.63
_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  Cr2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.85  0.85  0.85  1.0
  Bi  Bi0  1  0.7  0.7  0.7  1.0
  Bi  Bi1  1  0.56  0.56  0.56  1.0

data_CrGeBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrGeBi2
_chemical_formula_sum   'Cr3 Ge3 Bi6'
_cell_volume   304.9
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ge  Ge1  3  0.0  0.0  0.15  1.0
  Bi  Bi2  3  0.0  0.0  0.3  1.0
  Bi  Bi3  3  0.0  0.0  0.44  1.0

Cr Ge Bi Bi
Cr Ge Bi Bi 0 1 - - - 1 2 o o o 2 3 o o o 
CrGeBi2 crystallizes in the trigonal R3m space group. Cr(1) is bonded in a distorted single-bond geometry to one Ge(1) and three equivalent Bi(1) atoms. The Cr(1)-Ge(1) bond length is 1.90 Å. All Cr(1)-Bi(1) bond lengths are 3.06 Å. Ge(1) is bonded in a distorted linear geometry to one Cr(1) and one Bi(1) atom. The Ge(1)-Bi(1) bond length is 1.90 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent Cr(1), one Ge(1), and one Bi(2) atom to form distorted corner-sharing BiCr3GeBi trigonal bipyramids. The Bi(1)-Bi(2) bond length is 1.90 Å. In the second Bi site, Bi(2) is bonded in a distorted single-bond geometry to one Bi(1) atom.