data_NaHPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHPb3
_chemical_formula_sum   'Na1 H1 Pb3'
_cell_volume   125.17
_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  Na3  1  0.5  0.5  0.5  1.0
  H  H4  1  0.0  0.0  0.0  1.0
  Pb  Pb0  1  0.0  0.5  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.5  1.0
  Pb  Pb2  1  0.5  0.0  0.0  1.0

data_NaHPb3
_symmetry_space_group_name_H-M   Pm-3m
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   221
_chemical_formula_structural   NaHPb3
_chemical_formula_sum   'Na1 H1 Pb3'
_cell_volume   125.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, z'
  17  'z, x, y'
  18  '-z, -x, -y'
  19  'z, -y, x'
  20  '-z, y, -x'
  21  'z, -x, -y'
  22  '-z, x, y'
  23  'z, y, -x'
  24  '-z, -y, x'
  25  '-z, x, -y'
  26  'z, -x, y'
  27  '-z, -y, -x'
  28  'z, y, x'
  29  '-z, -x, y'
  30  'z, x, -y'
  31  '-z, y, x'
  32  'z, -y, -x'
  33  'y, z, x'
  34  '-y, -z, -x'
  35  'x, z, -y'
  36  '-x, -z, y'
  37  '-y, z, -x'
  38  'y, -z, x'
  39  '-x, z, y'
  40  'x, -z, -y'
  41  '-y, -z, x'
  42  'y, z, -x'
  43  '-x, -z, -y'
  44  'x, z, y'
  45  'y, -z, -x'
  46  '-y, z, x'
  47  'x, -z, y'
  48  '-x, z, -y'
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  1  0.5  0.5  0.5  1.0
  H  H1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  3  0.0  0.0  0.5  1.0

Na H Pb Pb Pb
NaPb3H is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Na(1) is bonded to twelve equivalent Pb(1) atoms to form NaPb12 cuboctahedra that share corners with twelve equivalent Na(1)Pb12 cuboctahedra, faces with six equivalent Na(1)Pb12 cuboctahedra, and faces with eight equivalent H(1)Pb6 octahedra. There are a spread of Na(1)-Pb(1) bond distances ranging from 3.53-3.55 Å. Pb(1) is bonded to four equivalent Na(1) and two equivalent H(1) atoms to form a mixture of distorted edge, face, and corner-sharing PbNa4H2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. There is one shorter (2.50 Å) and one longer (2.51 Å) Pb(1)-H(1) bond length. H(1) is bonded to six equivalent Pb(1) atoms to form HPb6 octahedra that share corners with six equivalent H(1)Pb6 octahedra and faces with eight equivalent Na(1)Pb12 cuboctahedra. The corner-sharing octahedra are not tilted.