data_MoPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.02
_cell_length_b   11.02
_cell_length_c   11.02
_cell_angle_alpha   17.41
_cell_angle_beta   17.41
_cell_angle_gamma   17.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPb3
_chemical_formula_sum   'Mo1 Pb3'
_cell_volume   104.64
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.0  0.0  0.95  1.0
  Pb  Pb2  1  0.0  0.0  0.28  1.0
  Pb  Pb3  1  0.0  0.0  0.6  1.0

data_MoPb3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   3.34
_cell_length_c   11.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoPb3
_chemical_formula_sum   'Mo2 Pb6'
_cell_volume   209.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mo  Mo0  2  0.0  0.0  0.0  1.0
  Pb  Pb1  2  0.0  0.0  0.05  1.0
  Pb  Pb2  2  0.0  0.0  0.4  1.0
  Pb  Pb3  2  0.0  0.0  0.72  1.0

Mo Pb Pb Pb