data_CuBi2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBi2Cl
_chemical_formula_sum   'Cu1 Bi2 Cl1'
_cell_volume   93.31
_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
  Cu  Cu3  1  0.6  0.6  0.6  1.0
  Bi  Bi0  1  0.8  0.8  0.8  1.0
  Bi  Bi1  1  0.4  0.4  0.4  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_CuBi2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CuBi2Cl
_chemical_formula_sum   'Cu3 Bi6 Cl3'
_cell_volume   279.93
_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
  Cu  Cu0  3  0.0  0.0  0.4  1.0
  Bi  Bi1  3  0.0  0.0  0.2  1.0
  Bi  Bi2  3  0.0  0.0  0.6  1.0
  Cl  Cl3  3  0.0  0.0  -0.0  1.0

Cu Bi Bi Cl
Cu Bi Bi Cl 0 2 o o o 0 2 o + o 0 2 + o o 0 2 o o + 0 3 o + + 0 3 + o + 0 3 + + o 0 1 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 + + + 1 3 + + o 1 3 o + + 1 3 + o + 2 3 o o + 2 3 o + o 2 3 + o o 
CuBi2Cl crystallizes in the trigonal R3m space group. Cu(1) is bonded in a 5-coordinate geometry to one Bi(1), one Bi(2), and three equivalent Cl(1) atoms. The Cu(1)-Bi(1) bond length is 2.49 Å. The Cu(1)-Bi(2) bond length is 2.49 Å. All Cu(1)-Cl(1) bond lengths are 3.05 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted linear geometry to one Cu(1) and one Cl(1) atom. The Bi(1)-Cl(1) bond length is 2.49 Å. In the second Bi site, Bi(2) is bonded to one Cu(1) and three equivalent Cl(1) atoms to form distorted corner-sharing BiCuCl3 tetrahedra. All Bi(2)-Cl(1) bond lengths are 3.05 Å. Cl(1) is bonded in a 7-coordinate geometry to three equivalent Cu(1), one Bi(1), and three equivalent Bi(2) atoms.