data_TiBePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBePb
_chemical_formula_sum   'Ti1 Be1 Pb1'
_cell_volume   61.87
_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
  Ti  Ti2  1  0.14  0.14  0.14  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.57  0.57  0.57  1.0

data_TiBePb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   10.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiBePb
_chemical_formula_sum   'Ti3 Be3 Pb3'
_cell_volume   185.62
_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
  Ti  Ti0  3  0.0  0.0  0.86  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  3  0.0  0.0  0.43  1.0

Ti Be Pb
Ti Be Pb 0 1 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o - - 1 2 - o - 1 2 - - o 
BeTiPb crystallizes in the trigonal R3m space group. Be(1) is bonded to one Ti(1) and three equivalent Pb(1) atoms to form BeTiPb3 tetrahedra that share corners with three equivalent Ti(1)BePb3 tetrahedra, corners with six equivalent Be(1)TiPb3 tetrahedra, and edges with three equivalent Ti(1)BePb3 tetrahedra. The Be(1)-Ti(1) bond length is 1.51 Å. All Be(1)-Pb(1) bond lengths are 2.77 Å. Ti(1) is bonded to one Be(1) and three equivalent Pb(1) atoms to form TiBePb3 tetrahedra that share corners with three equivalent Be(1)TiPb3 tetrahedra, corners with six equivalent Ti(1)BePb3 tetrahedra, and edges with three equivalent Be(1)TiPb3 tetrahedra. All Ti(1)-Pb(1) bond lengths are 2.77 Å. Pb(1) is bonded in a 6-coordinate geometry to three equivalent Be(1) and three equivalent Ti(1) atoms.