data_Cr2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Bi
_chemical_formula_sum   'Cr4 Bi2'
_cell_volume   97.79
_cell_formula_units_Z   2
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  0.74  0.74  0.57  1.0
  Cr  Cr3  1  0.57  0.74  0.74  1.0
  Cr  Cr4  1  0.74  0.57  0.74  1.0
  Cr  Cr5  1  0.57  0.57  0.57  1.0
  Bi  Bi0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.83  0.83  0.83  1.0

data_Cr2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   12.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cr2Bi
_chemical_formula_sum   'Cr12 Bi6'
_cell_volume   293.37
_cell_formula_units_Z   6
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  9  0.11  0.06  0.31  1.0
  Cr  Cr1  3  0.0  0.0  0.43  1.0
  Bi  Bi2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.17  1.0

Cr Cr Cr Cr Bi Bi
Cr Cr Cr Cr Bi Bi 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + + o 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o + + 1 5 o o o 2 3 o o o 2 4 + o + 2 5 o o o 4 5 - - - 
Cr2Bi crystallizes in the trigonal R3m space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one Cr(2), two equivalent Cr(1), one Bi(1), and one Bi(2) atom. The Cr(1)-Cr(2) bond length is 1.54 Å. Both Cr(1)-Cr(1) bond lengths are 0.89 Å. The Cr(1)-Bi(1) bond length is 2.48 Å. The Cr(1)-Bi(2) bond length is 1.88 Å. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to three equivalent Cr(1) and three equivalent Bi(2) atoms. All Cr(2)-Bi(2) bond lengths are 3.14 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a trigonal pyramidal geometry to three equivalent Cr(1) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 2.17 Å. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to three equivalent Cr(1), three equivalent Cr(2), and one Bi(1) atom.