data_YTiPb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiPb4
_chemical_formula_sum   'Y1 Ti1 Pb4'
_cell_volume   180.18
_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
  Y  Y5  1  0.24  0.24  0.24  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.61  0.36  0.36  1.0
  Pb  Pb1  1  0.36  0.36  0.61  1.0
  Pb  Pb2  1  0.36  0.61  0.36  1.0
  Pb  Pb3  1  0.61  0.61  0.61  1.0

data_YTiPb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   15.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTiPb4
_chemical_formula_sum   'Y3 Ti3 Pb12'
_cell_volume   540.54
_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
  Y  Y0  3  0.0  0.0  0.76  1.0
  Ti  Ti1  3  0.0  0.0  0.0  1.0
  Pb  Pb2  9  0.08  0.16  0.56  1.0
  Pb  Pb3  3  0.0  0.0  0.39  1.0

Y Ti Pb Pb Pb Pb
Y Ti Pb Pb Pb Pb 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 4 o - o 0 4 o o o 0 2 - o o 0 2 o o o 0 5 - o o 0 5 o - o 0 5 o o - 0 3 o o - 0 3 o o o 1 5 - - o 1 5 - o - 1 5 o - - 1 2 - o o 1 4 o - o 1 3 o o - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
YTiPb4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 13-coordinate geometry to four equivalent Ti(1), three equivalent Pb(2), and six equivalent Pb(1) atoms. There is one shorter (3.75 Å) and three longer (3.93 Å) Y(1)-Ti(1) bond lengths. All Y(1)-Pb(2) bond lengths are 3.69 Å. There are three shorter (3.24 Å) and three longer (3.45 Å) Y(1)-Pb(1) bond lengths. Ti(1) is bonded in a 3-coordinate geometry to four equivalent Y(1), three equivalent Pb(1), and three equivalent Pb(2) atoms. All Ti(1)-Pb(1) bond lengths are 3.23 Å. All Ti(1)-Pb(2) bond lengths are 3.78 Å. There are two inequivalent Pb sites. In the first Pb site, Pb(2) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Ti(1), and three equivalent Pb(1) atoms. All Pb(2)-Pb(1) bond lengths are 2.70 Å. In the second Pb site, Pb(1) is bonded in a 6-coordinate geometry to two equivalent Y(1), one Ti(1), one Pb(2), and two equivalent Pb(1) atoms. Both Pb(1)-Pb(1) bond lengths are 1.56 Å.