data_BaCr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCr2Pb
_chemical_formula_sum   'Ba1 Cr2 Pb1'
_cell_volume   114.37
_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
  Ba  Ba0  1  0.85  0.85  0.85  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.93  0.93  0.93  1.0
  Pb  Pb3  1  0.78  0.78  0.78  1.0

data_BaCr2Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   13.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaCr2Pb
_chemical_formula_sum   'Ba3 Cr6 Pb3'
_cell_volume   343.11
_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
  Ba  Ba0  3  0.0  0.0  0.15  1.0
  Cr  Cr1  3  0.0  0.0  -0.0  1.0
  Cr  Cr2  3  0.0  0.0  0.07  1.0
  Pb  Pb3  3  0.0  0.0  0.22  1.0

Ba Cr Cr Pb
Ba Cr Cr Pb 0 3 o o o 0 2 o o o 1 2 - - - 
BaCr2Pb crystallizes in the trigonal R3m space group. Ba(1) is bonded in a linear geometry to one Cr(2) and one Pb(1) atom. The Ba(1)-Cr(2) bond length is 0.98 Å. The Ba(1)-Pb(1) bond length is 0.98 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one Cr(2) and three equivalent Pb(1) atoms to form distorted corner-sharing CrCrPb3 tetrahedra. The Cr(1)-Cr(2) bond length is 0.98 Å. All Cr(1)-Pb(1) bond lengths are 3.48 Å. In the second Cr site, Cr(2) is bonded in a distorted linear geometry to one Ba(1) and one Cr(1) atom. Pb(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Cr(1) atoms.