data_CrCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCuBi2
_chemical_formula_sum   'Cr1 Cu1 Bi2'
_cell_volume   95.39
_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
  Cu  Cu3  1  0.81  0.81  0.81  1.0
  Bi  Bi0  1  0.63  0.63  0.63  1.0
  Bi  Bi1  1  0.44  0.44  0.44  1.0

data_CrCuBi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrCuBi2
_chemical_formula_sum   'Cr3 Cu3 Bi6'
_cell_volume   286.18
_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
  Cu  Cu1  3  0.0  0.0  0.19  1.0
  Bi  Bi2  3  0.0  0.0  0.37  1.0
  Bi  Bi3  3  0.0  0.0  0.56  1.0

Cr Cu Bi Bi
Cr Cu Bi Bi 0 1 - - - 0 2 - - o 0 2 - o - 0 2 o - - 1 2 o o o 1 3 + o o 1 3 o + o 1 3 o o + 2 3 o o o 
CrCuBi2 crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 7-coordinate geometry to one Cu(1), three equivalent Bi(1), and three equivalent Bi(2) atoms. The Cr(1)-Cu(1) bond length is 2.35 Å. All Cr(1)-Bi(1) bond lengths are 3.00 Å. All Cr(1)-Bi(2) bond lengths are 3.25 Å. Cu(1) is bonded in a distorted linear geometry to one Cr(1), one Bi(1), and three equivalent Bi(2) atoms. The Cu(1)-Bi(1) bond length is 2.35 Å. All Cu(1)-Bi(2) bond lengths are 3.00 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to three equivalent Cr(1), one Cu(1), and one Bi(2) atom to form distorted corner-sharing BiCr3CuBi trigonal bipyramids. The Bi(1)-Bi(2) bond length is 2.35 Å. In the second Bi site, Bi(2) is bonded in a 7-coordinate geometry to three equivalent Cr(1), three equivalent Cu(1), and one Bi(1) atom.