data_Ca4CoBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4CoBi
_chemical_formula_sum   'Ca4 Co1 Bi1'
_cell_volume   185.34
_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
  Ca  Ca1  1  0.39  0.39  0.66  1.0
  Ca  Ca2  1  0.39  0.66  0.39  1.0
  Ca  Ca3  1  0.66  0.39  0.39  1.0
  Ca  Ca4  1  0.66  0.66  0.66  1.0
  Co  Co5  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.26  0.26  0.26  1.0

data_Ca4CoBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   15.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4CoBi
_chemical_formula_sum   'Ca12 Co3 Bi3'
_cell_volume   556.03
_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
  Ca  Ca0  9  0.09  0.18  0.52  1.0
  Ca  Ca1  3  0.0  0.0  0.34  1.0
  Co  Co2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.74  1.0

Ca Ca Ca Ca Co Bi
Ca Ca Ca Ca Co Bi 0 2 o o o 0 1 o o o 0 3 o o o 0 4 + o + 0 4 o + + 0 4 o o + 0 5 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + + o 1 4 o + + 1 4 o + o 1 5 o + o 1 5 o o o 2 3 o o o 2 4 + + o 2 4 + o + 2 4 + o o 2 5 + o o 2 5 o o o 3 4 + + o 3 4 + o + 3 4 o + + 3 5 + o o 3 5 o + o 3 5 o o + 4 5 - o o 4 5 o - o 4 5 o o - 4 5 o o o 
Ca4CoBi crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to one Ca(2), two equivalent Ca(1), one Co(1), and two equivalent Bi(1) atoms. The Ca(1)-Ca(2) bond length is 2.97 Å. Both Ca(1)-Ca(1) bond lengths are 1.71 Å. The Ca(1)-Co(1) bond length is 3.56 Å. There is one shorter (3.25 Å) and one longer (3.56 Å) Ca(1)-Bi(1) bond length. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Co(1), and three equivalent Bi(1) atoms. All Ca(2)-Co(1) bond lengths are 3.70 Å. All Ca(2)-Bi(1) bond lengths are 3.83 Å. Co(1) is bonded in a distorted hexagonal planar geometry to three equivalent Ca(1) and three equivalent Ca(2) atoms. Bi(1) is bonded in a 9-coordinate geometry to three equivalent Ca(2) and six equivalent Ca(1) atoms.