data_NaCaTiPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaTiPb
_chemical_formula_sum   'Na1 Ca1 Ti1 Pb1'
_cell_volume   103.57
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.86  0.86  0.86  1.0
  Ti  Ti3  1  0.73  0.73  0.73  1.0
  Pb  Pb2  1  0.59  0.59  0.59  1.0

data_NaCaTiPb
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NaCaTiPb
_chemical_formula_sum   'Na3 Ca3 Ti3 Pb3'
_cell_volume   310.7
_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
  Na  Na0  3  0.0  0.0  0.0  1.0
  Ca  Ca1  3  0.0  0.0  0.14  1.0
  Ti  Ti2  3  0.0  0.0  0.27  1.0
  Pb  Pb3  3  0.0  0.0  0.41  1.0

Na Ca Ti Pb
NaCaTiPb crystallizes in the trigonal R3m space group. Na(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. The Na(1)-Ca(1) bond length is 1.76 Å. Ca(1) is bonded in a 5-coordinate geometry to one Na(1), one Ti(1), and three equivalent Pb(1) atoms. The Ca(1)-Ti(1) bond length is 1.76 Å. All Ca(1)-Pb(1) bond lengths are 3.14 Å. Ti(1) is bonded in a linear geometry to one Ca(1) and one Pb(1) atom. The Ti(1)-Pb(1) bond length is 1.76 Å. Pb(1) is bonded in a distorted single-bond geometry to three equivalent Ca(1) and one Ti(1) atom.