data_NaMoPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   6.58
_cell_angle_alpha   99.04
_cell_angle_beta   99.04
_cell_angle_gamma   39.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMoPb2
_chemical_formula_sum   'Na1 Mo1 Pb2'
_cell_volume   103.14
_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
  Mo  Mo0  1  0.16  0.0  0.25  1.0
  Pb  Pb2  1  0.47  0.0  0.62  1.0
  Pb  Pb3  1  0.85  0.0  0.87  1.0

data_NaMoPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   5.0
_cell_length_c   6.58
_cell_angle_alpha   99.04
_cell_angle_beta   90.0
_cell_angle_gamma   109.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMoPb2
_chemical_formula_sum   'Na1 Mo1 Pb2'
_cell_volume   103.14
_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  Na0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.84  0.75  1.0
  Pb  Pb2  1  0.0  0.15  0.13  1.0
  Pb  Pb3  1  0.0  0.53  0.38  1.0

Na Mo Pb Pb
Na Mo Pb Pb 0 3 - o - 0 1 o o o 1 2 o o o 2 3 o o o 