data_[Mo30Pb6Se38]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.9163]
_cell_length_b [19.7242]
_cell_length_c [9.9212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8726]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mo15Pb3Se19]
_chemical_formula_sum '[Mo30 Pb6 Se38]'
_cell_volume [1699.2833]
_cell_formula_units_Z [2]
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  4  0.0130  0.0571  0.1547  1
  Mo  Mo1  4  0.1524  0.0555  0.9832  1
  Mo  Mo2  4  0.1655  0.5572  0.1514  1
  Mo  Mo3  4  0.1900  0.1352  0.6885  1
  Mo  Mo4  4  0.3213  0.1353  0.5087  1
  Mo  Mo5  4  0.4942  0.1352  0.8123  1
  Mo  Mo6  2  0.1705  0.2500  0.5187  1
  Mo  Mo7  2  0.3389  0.2500  0.8302  1
  Mo  Mo8  2  0.4841  0.2500  0.6531  1
  Pb  Pb9  4  0.3450  0.6105  0.6661  1
  Pb  Pb10  2  0.0437  0.7500  0.8261  1
  Se  Se11  4  0.0007  0.1592  0.9718  1
  Se  Se12  4  0.0137  0.1338  0.3913  1
  Se  Se13  4  0.0313  0.5503  0.3170  1
  Se  Se14  4  0.2878  0.5547  0.9688  1
  Se  Se15  4  0.3183  0.0515  0.2822  1
  Se  Se16  4  0.3353  0.0328  0.6688  1
  Se  Se17  4  0.3707  0.1418  0.9936  1
  Se  Se18  4  0.3784  0.6418  0.3736  1
  Se  Se19  2  0.0410  0.2500  0.6896  1
  Se  Se20  2  0.3183  0.2500  0.3569  1
  Se  Se21  2  0.3684  0.7500  0.0500  1
]