data_CaTa4Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTa4Pb
_chemical_formula_sum   'Ca1 Ta4 Pb1'
_cell_volume   150.15
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.16  0.16  0.27  1.0
  Ta  Ta3  1  0.16  0.27  0.16  1.0
  Ta  Ta4  1  0.27  0.16  0.16  1.0
  Ta  Ta5  1  0.27  0.27  0.27  1.0
  Pb  Pb1  1  0.11  0.11  0.11  1.0

data_CaTa4Pb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   14.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTa4Pb
_chemical_formula_sum   'Ca3 Ta12 Pb3'
_cell_volume   450.45
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  9  0.04  0.07  0.8  1.0
  Ta  Ta2  3  0.0  0.0  0.73  1.0
  Pb  Pb3  3  0.0  0.0  0.89  1.0

Ca Ta Ta Ta Ta Pb
CaTa4Pb crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to three equivalent Ta(1), three equivalent Ta(2), and one Pb(1) atom. All Ca(1)-Ta(1) bond lengths are 3.63 Å. All Ca(1)-Ta(2) bond lengths are 3.55 Å. The Ca(1)-Pb(1) bond length is 1.60 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ta(2), two equivalent Ta(1), and one Pb(1) atom. The Ta(1)-Ta(2) bond length is 1.13 Å. Both Ta(1)-Ta(1) bond lengths are 0.65 Å. The Ta(1)-Pb(1) bond length is 1.38 Å. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ta(1) atoms. Pb(1) is bonded in a distorted single-bond geometry to one Ca(1) and three equivalent Ta(1) atoms.