data_NiPbBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiPbBr
_chemical_formula_sum   'Ni1 Pb1 Br1'
_cell_volume   85.2
_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
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.24  0.24  0.24  1.0
  Br  Br0  1  0.49  0.49  0.49  1.0

data_NiPbBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NiPbBr
_chemical_formula_sum   'Ni3 Pb3 Br3'
_cell_volume   255.6
_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
  Ni  Ni0  3  0.0  0.0  0.0  1.0
  Pb  Pb1  3  0.0  0.0  0.76  1.0
  Br  Br2  3  0.0  0.0  0.51  1.0

Ni Pb Br
Ni Pb Br 0 1 o - o 0 1 - o o 0 1 o o - 0 1 o o o 0 2 - - o 0 2 - o - 0 2 - o o 0 2 o - - 0 2 o - o 0 2 o o - 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o o o 
NiPbBr is half-Heusler structured and crystallizes in the trigonal R3m space group. Ni(1) is bonded to four equivalent Pb(1) atoms to form NiPb4 tetrahedra that share corners with four equivalent Br(1)Pb4 tetrahedra, corners with twelve equivalent Ni(1)Pb4 tetrahedra, and edges with six equivalent Br(1)Pb4 tetrahedra. There is one shorter (2.89 Å) and three longer (3.07 Å) Ni(1)-Pb(1) bond lengths. Pb(1) is bonded in a body-centered cubic geometry to four equivalent Ni(1) and four equivalent Br(1) atoms. There are three shorter (3.01 Å) and one longer (3.07 Å) Pb(1)-Br(1) bond length. Br(1) is bonded to four equivalent Pb(1) atoms to form BrPb4 tetrahedra that share corners with four equivalent Ni(1)Pb4 tetrahedra, corners with twelve equivalent Br(1)Pb4 tetrahedra, and edges with six equivalent Ni(1)Pb4 tetrahedra.