data_MoPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63
_cell_length_b   9.63
_cell_length_c   9.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPb2
_chemical_formula_sum   'Mo8 Pb16'
_cell_volume   631.92
_cell_formula_units_Z   8
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  0.48  0.48  0.33  1.0
  Mo  Mo1  1  0.33  0.33  0.33  1.0
  Mo  Mo2  1  0.48  0.33  0.48  1.0
  Mo  Mo3  1  0.33  0.48  0.48  1.0
  Mo  Mo4  1  0.74  0.74  0.69  1.0
  Mo  Mo5  1  0.69  0.69  0.69  1.0
  Mo  Mo6  1  0.74  0.69  0.74  1.0
  Mo  Mo7  1  0.69  0.74  0.74  1.0
  Pb  Pb8  1  0.7  0.11  0.11  1.0
  Pb  Pb9  1  0.11  0.7  0.11  1.0
  Pb  Pb10  1  0.7  0.7  0.7  1.0
  Pb  Pb11  1  0.11  0.11  0.7  1.0
  Pb  Pb12  1  0.22  0.22  0.56  1.0
  Pb  Pb13  1  0.87  0.22  0.22  1.0
  Pb  Pb14  1  0.22  0.87  0.22  1.0
  Pb  Pb15  1  0.22  0.56  0.22  1.0
  Pb  Pb16  1  0.56  0.22  0.22  1.0
  Pb  Pb17  1  0.22  0.22  0.87  1.0
  Pb  Pb18  1  0.81  0.81  0.46  1.0
  Pb  Pb19  1  0.16  0.81  0.81  1.0
  Pb  Pb20  1  0.81  0.16  0.81  1.0
  Pb  Pb21  1  0.81  0.46  0.81  1.0
  Pb  Pb22  1  0.46  0.81  0.81  1.0
  Pb  Pb23  1  0.81  0.81  0.16  1.0

data_MoPb2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.63
_cell_length_b   9.63
_cell_length_c   23.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MoPb2
_chemical_formula_sum   'Mo24 Pb48'
_cell_volume   1895.76
_cell_formula_units_Z   24
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
  Mo  Mo0  9  0.03  0.01  0.28  1.0
  Mo  Mo1  9  0.1  0.05  0.57  1.0
  Mo  Mo2  3  0.0  0.0  0.31  1.0
  Mo  Mo3  3  0.0  0.0  0.67  1.0
  Pb  Pb4  9  0.1  0.55  0.74  1.0
  Pb  Pb5  9  0.1  0.55  0.33  1.0
  Pb  Pb6  9  0.2  0.4  0.69  1.0
  Pb  Pb7  9  0.22  0.43  0.97  1.0
  Pb  Pb8  9  0.22  0.43  0.57  1.0
  Pb  Pb9  3  0.0  0.0  0.3  1.0

Mo Mo Mo Mo Mo Mo Mo Mo Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb Pb