data_MoPb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoPb2Se
_chemical_formula_sum   'Mo1 Pb2 Se1'
_cell_volume   95.9
_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  0.63  0.63  0.36  1.0
  Pb  Pb1  1  0.0  0.0  0.52  1.0
  Pb  Pb2  1  0.63  0.63  0.45  1.0
  Se  Se3  1  0.0  0.0  0.17  1.0

data_MoPb2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoPb2Se
_chemical_formula_sum   'Mo2 Pb4 Se2'
_cell_volume   191.8
_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  0.13  0.5  0.36  1.0
  Pb  Pb1  2  0.0  0.0  0.52  1.0
  Pb  Pb2  2  0.13  0.5  0.45  1.0
  Se  Se3  2  0.0  0.0  0.17  1.0

Mo Pb Pb Se
Mo Pb Pb Se 0 2 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 - - o 1 3 o o o 2 3 + + o 2 3 + o o 2 3 o + o 3 3 + o o 3 3 o + o 