data_HfBiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBiP
_chemical_formula_sum   'Hf1 Bi1 P1'
_cell_volume   76.76
_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
  Hf  Hf1  1  0.69  0.69  0.69  1.0
  Bi  Bi0  1  0.37  0.37  0.37  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_HfBiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   11.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   HfBiP
_chemical_formula_sum   'Hf3 Bi3 P3'
_cell_volume   230.27
_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
  Hf  Hf0  3  0.0  0.0  0.31  1.0
  Bi  Bi1  3  0.0  0.0  0.63  1.0
  P  P2  3  0.0  0.0  0.0  1.0

Hf Bi P
HfBiP is half-Heusler structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded to four equivalent Bi(1) and three equivalent P(1) atoms to form distorted HfBi4P3 hexagonal pyramids that share corners with three equivalent Bi(1)Hf4P3 hexagonal pyramids, corners with six equivalent Hf(1)Bi4P3 hexagonal pyramids, edges with three equivalent Bi(1)Hf4P3 hexagonal pyramids, and edges with six equivalent Hf(1)Bi4P3 hexagonal pyramids. There are three shorter (2.76 Å) and one longer (3.66 Å) Hf(1)-Bi(1) bond length. All Hf(1)-P(1) bond lengths are 2.76 Å. Bi(1) is bonded to four equivalent Hf(1) and three equivalent P(1) atoms to form BiHf4P3 hexagonal pyramids that share corners with three equivalent Hf(1)Bi4P3 hexagonal pyramids, corners with six equivalent Bi(1)Hf4P3 hexagonal pyramids, edges with three equivalent Hf(1)Bi4P3 hexagonal pyramids, and edges with six equivalent Bi(1)Hf4P3 hexagonal pyramids. All Bi(1)-P(1) bond lengths are 2.79 Å. P(1) is bonded in a distorted hexagonal planar geometry to three equivalent Hf(1) and three equivalent Bi(1) atoms.