data_CrAsPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAsPb2
_chemical_formula_sum   'Cr1 As1 Pb2'
_cell_volume   91.56
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.58  0.58  0.58  1.0
  Pb  Pb2  1  0.79  0.79  0.79  1.0
  Pb  Pb3  1  0.37  0.37  0.37  1.0

data_CrAsPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrAsPb2
_chemical_formula_sum   'Cr3 As3 Pb6'
_cell_volume   274.69
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  As  As1  3  0.0  0.0  0.42  1.0
  Pb  Pb2  3  0.0  0.0  0.21  1.0
  Pb  Pb3  3  0.0  0.0  0.63  1.0

Cr As Pb Pb
CrPb2As is Heusler structured and crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 10-coordinate geometry to three equivalent Pb(2), four equivalent Pb(1), and three equivalent As(1) atoms. All Cr(1)-Pb(2) bond lengths are 2.95 Å. There is one shorter (2.62 Å) and three longer (3.29 Å) Cr(1)-Pb(1) bond lengths. All Cr(1)-As(1) bond lengths are 3.12 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 2-coordinate geometry to four equivalent Cr(1) and four equivalent As(1) atoms. There is one shorter (2.62 Å) and three longer (3.29 Å) Pb(1)-As(1) bond lengths. In the second Pb site, Pb(2) is bonded to three equivalent Cr(1) and four equivalent As(1) atoms to form a mixture of distorted corner and edge-sharing PbCr3As4 trigonal pyramids. There is one shorter (2.62 Å) and three longer (3.29 Å) Pb(2)-As(1) bond lengths. As(1) is bonded in a 11-coordinate geometry to three equivalent Cr(1), four equivalent Pb(1), and four equivalent Pb(2) atoms.