data_RbCu2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCu2Bi
_chemical_formula_sum   'Rb1 Cu2 Bi1'
_cell_volume   94.65
_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
  Rb  Rb3  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.43  0.43  0.43  1.0
  Cu  Cu2  1  0.81  0.81  0.81  1.0
  Bi  Bi0  1  0.62  0.62  0.62  1.0

data_RbCu2Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   RbCu2Bi
_chemical_formula_sum   'Rb3 Cu6 Bi3'
_cell_volume   283.96
_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
  Rb  Rb0  3  0.0  0.0  0.0  1.0
  Cu  Cu1  3  0.0  0.0  0.19  1.0
  Cu  Cu2  3  0.0  0.0  0.57  1.0
  Bi  Bi3  3  0.0  0.0  0.38  1.0

Rb Cu Cu Bi
Rb Cu Cu Bi 0 2 - - - 0 3 - - o 0 3 - o - 0 3 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 - o o 1 2 o - o 1 2 o o - 1 3 o o o 2 3 o o o 
RbCu2Bi crystallizes in the trigonal R3m space group. Rb(1) is bonded in a 1-coordinate geometry to one Cu(2), three equivalent Cu(1), and three equivalent Bi(1) atoms. The Rb(1)-Cu(2) bond length is 2.40 Å. All Rb(1)-Cu(1) bond lengths are 3.17 Å. All Rb(1)-Bi(1) bond lengths are 3.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Rb(1) and one Bi(1) atom to form distorted CuRb3Bi tetrahedra that share corners with six equivalent Cu(1)Rb3Bi tetrahedra, corners with three equivalent Bi(1)Rb3Cu2 trigonal bipyramids, and edges with three equivalent Bi(1)Rb3Cu2 trigonal bipyramids. The Cu(1)-Bi(1) bond length is 2.40 Å. In the second Cu site, Cu(2) is bonded in a distorted linear geometry to one Rb(1) and one Bi(1) atom. The Cu(2)-Bi(1) bond length is 2.40 Å. Bi(1) is bonded to three equivalent Rb(1), one Cu(1), and one Cu(2) atom to form distorted BiRb3Cu2 trigonal bipyramids that share corners with three equivalent Cu(1)Rb3Bi tetrahedra, corners with six equivalent Bi(1)Rb3Cu2 trigonal bipyramids, and edges with three equivalent Cu(1)Rb3Bi tetrahedra.