data_CrGaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrGaBi
_chemical_formula_sum   'Cr1 Ga1 Bi1'
_cell_volume   70.61
_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  Cr1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.28  0.28  0.28  1.0
  Bi  Bi0  1  0.64  0.64  0.64  1.0

data_CrGaBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrGaBi
_chemical_formula_sum   'Cr3 Ga3 Bi3'
_cell_volume   211.82
_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
  Ga  Ga1  3  0.0  0.0  0.72  1.0
  Bi  Bi2  3  0.0  0.0  0.36  1.0

Cr Ga Bi
Cr Ga Bi 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 0 1 o o o 1 2 - o o 1 2 o - o 1 2 o o - 
CrGaBi crystallizes in the trigonal R3m space group. Cr(1) is bonded to four equivalent Ga(1) and three equivalent Bi(1) atoms to form CrGa4Bi3 hexagonal pyramids that share corners with three equivalent Ga(1)Cr4Bi3 hexagonal pyramids, corners with six equivalent Cr(1)Ga4Bi3 hexagonal pyramids, edges with three equivalent Ga(1)Cr4Bi3 hexagonal pyramids, and edges with six equivalent Cr(1)Ga4Bi3 hexagonal pyramids. There are three shorter (2.74 Å) and one longer (3.19 Å) Cr(1)-Ga(1) bond length. All Cr(1)-Bi(1) bond lengths are 2.70 Å. Ga(1) is bonded to four equivalent Cr(1) and three equivalent Bi(1) atoms to form GaCr4Bi3 hexagonal pyramids that share corners with three equivalent Cr(1)Ga4Bi3 hexagonal pyramids, corners with six equivalent Ga(1)Cr4Bi3 hexagonal pyramids, edges with three equivalent Cr(1)Ga4Bi3 hexagonal pyramids, and edges with six equivalent Ga(1)Cr4Bi3 hexagonal pyramids. All Ga(1)-Bi(1) bond lengths are 2.70 Å. Bi(1) is bonded in a hexagonal planar geometry to three equivalent Cr(1) and three equivalent Ga(1) atoms.