data_CaTiGaPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTiGaPb
_chemical_formula_sum   'Ca1 Ti1 Ga1 Pb1'
_cell_volume   99.84
_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
  Ti  Ti3  1  0.52  0.52  0.52  1.0
  Ga  Ga1  1  0.68  0.68  0.68  1.0
  Pb  Pb2  1  0.84  0.84  0.84  1.0

data_CaTiGaPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaTiGaPb
_chemical_formula_sum   'Ca3 Ti3 Ga3 Pb3'
_cell_volume   299.51
_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
  Ti  Ti1  3  0.0  0.0  0.48  1.0
  Ga  Ga2  3  0.0  0.0  0.32  1.0
  Pb  Pb3  3  0.0  0.0  0.16  1.0

Ca Ti Ga Pb
Ca Ti Ga Pb 0 3 - - - 1 2 o o o 2 3 o o o 
CaTiGaPb crystallizes in the trigonal R3m space group. Ca(1) is bonded in a distorted single-bond geometry to three equivalent Ga(1) and one Pb(1) atom. All Ca(1)-Ga(1) bond lengths are 3.01 Å. The Ca(1)-Pb(1) bond length is 2.03 Å. Ti(1) is bonded to one Ga(1) and three equivalent Pb(1) atoms to form distorted TiGaPb3 trigonal pyramids that share corners with three equivalent Ga(1)Ca3TiPb trigonal bipyramids and corners with six equivalent Ti(1)GaPb3 trigonal pyramids. The Ti(1)-Ga(1) bond length is 2.03 Å. All Ti(1)-Pb(1) bond lengths are 3.01 Å. Ga(1) is bonded to three equivalent Ca(1), one Ti(1), and one Pb(1) atom to form distorted GaCa3TiPb trigonal bipyramids that share corners with six equivalent Ga(1)Ca3TiPb trigonal bipyramids and corners with three equivalent Ti(1)GaPb3 trigonal pyramids. The Ga(1)-Pb(1) bond length is 2.03 Å. Pb(1) is bonded in a distorted linear geometry to one Ca(1), three equivalent Ti(1), and one Ga(1) atom.