data_AgBiCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgBiCl
_chemical_formula_sum   'Ag1 Bi1 Cl1'
_cell_volume   83.96
_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
  Ag  Ag0  1  0.74  0.74  0.74  1.0
  Bi  Bi1  1  0.48  0.48  0.48  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_AgBiCl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   12.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   AgBiCl
_chemical_formula_sum   'Ag3 Bi3 Cl3'
_cell_volume   251.89
_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
  Ag  Ag0  3  0.0  0.0  0.26  1.0
  Bi  Bi1  3  0.0  0.0  0.52  1.0
  Cl  Cl2  3  0.0  0.0  0.0  1.0

Ag Bi Cl
Ag Bi Cl 0 1 o o o 0 1 o o + 0 1 o + o 0 1 + o o 0 2 o + + 0 2 + o + 0 2 + + o 0 2 + + + 1 2 o o + 1 2 o + o 1 2 o + + 1 2 + o o 1 2 + o + 1 2 + + o 
AgBiCl is half-Heusler structured and crystallizes in the trigonal R3m space group. Ag(1) is bonded in a distorted body-centered cubic geometry to four equivalent Bi(1) and four equivalent Cl(1) atoms. There are three shorter (2.96 Å) and one longer (3.16 Å) Ag(1)-Bi(1) bond length. There are three shorter (2.96 Å) and one longer (3.16 Å) Ag(1)-Cl(1) bond length. Bi(1) is bonded to four equivalent Ag(1) atoms to form distorted BiAg4 tetrahedra that share corners with four equivalent Cl(1)Ag4 tetrahedra, corners with twelve equivalent Bi(1)Ag4 tetrahedra, and edges with six equivalent Cl(1)Ag4 tetrahedra. Cl(1) is bonded to four equivalent Ag(1) atoms to form distorted ClAg4 tetrahedra that share corners with four equivalent Bi(1)Ag4 tetrahedra, corners with twelve equivalent Cl(1)Ag4 tetrahedra, and edges with six equivalent Bi(1)Ag4 tetrahedra.