data_KCoBi
_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   KCoBi
_chemical_formula_sum   'K1 Co1 Bi1'
_cell_volume   95.19
_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
  K  K2  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.62  0.62  0.62  1.0
  Bi  Bi0  1  0.44  0.44  0.44  1.0

data_KCoBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KCoBi
_chemical_formula_sum   'K3 Co3 Bi3'
_cell_volume   285.56
_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
  K  K0  3  0.0  0.0  0.0  1.0
  Co  Co1  3  0.0  0.0  0.38  1.0
  Bi  Bi2  3  0.0  0.0  0.56  1.0

K Co Bi
KCoBi is half-Heusler structured and crystallizes in the trigonal R3m space group. K(1) is bonded in a distorted hexagonal planar geometry to three equivalent Co(1) and three equivalent Bi(1) atoms. All K(1)-Co(1) bond lengths are 3.01 Å. All K(1)-Bi(1) bond lengths are 3.23 Å. Co(1) is bonded to three equivalent K(1) and one Bi(1) atom to form distorted CoK3Bi trigonal pyramids that share corners with three equivalent Bi(1)K3Co tetrahedra, corners with six equivalent Co(1)K3Bi trigonal pyramids, and edges with three equivalent Bi(1)K3Co tetrahedra. The Co(1)-Bi(1) bond length is 2.36 Å. Bi(1) is bonded to three equivalent K(1) and one Co(1) atom to form distorted BiK3Co tetrahedra that share corners with six equivalent Bi(1)K3Co tetrahedra, corners with three equivalent Co(1)K3Bi trigonal pyramids, and edges with three equivalent Co(1)K3Bi trigonal pyramids.