data_LiYTaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYTaPb
_chemical_formula_sum   'Li1 Y1 Ta1 Pb1'
_cell_volume   96.36
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Y  Y3  1  0.46  0.46  0.46  1.0
  Ta  Ta2  1  0.64  0.64  0.64  1.0
  Pb  Pb1  1  0.82  0.82  0.82  1.0

data_LiYTaPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   12.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiYTaPb
_chemical_formula_sum   'Li3 Y3 Ta3 Pb3'
_cell_volume   289.08
_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
  Li  Li0  3  0.0  0.0  0.0  1.0
  Y  Y1  3  0.0  0.0  0.54  1.0
  Ta  Ta2  3  0.0  0.0  0.36  1.0
  Pb  Pb3  3  0.0  0.0  0.18  1.0

Li Y Ta Pb
Li Y Ta Pb 0 3 - - - 1 2 o o o 2 3 o o o 
LiYTaPb crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to three equivalent Ta(1) and one Pb(1) atom. All Li(1)-Ta(1) bond lengths are 2.99 Å. The Li(1)-Pb(1) bond length is 2.28 Å. Y(1) is bonded in a 4-coordinate geometry to one Ta(1) and three equivalent Pb(1) atoms. The Y(1)-Ta(1) bond length is 2.28 Å. All Y(1)-Pb(1) bond lengths are 2.99 Å. Ta(1) is bonded in a 5-coordinate geometry to three equivalent Li(1), one Y(1), and one Pb(1) atom. The Ta(1)-Pb(1) bond length is 2.28 Å. Pb(1) is bonded to one Li(1), three equivalent Y(1), and one Ta(1) atom to form distorted corner-sharing PbLiY3Ta trigonal bipyramids.