data_[Pr4Pb34Se40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.1136]
_cell_length_b [4.3653]
_cell_length_c [29.2228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Pb17Se20]
_chemical_formula_sum '[Pr4 Pb34 Se40]'
_cell_volume [2386.6222]
_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
[
  Pr  Pr0  4  0.0980  0.5000  0.9037  1
  Pb  Pb1  4  0.0020  0.5000  0.2512  1
  Pb  Pb2  4  0.0932  0.0000  0.1440  1
  Pb  Pb3  4  0.1010  0.0000  0.6500  1
  Pb  Pb4  4  0.1015  0.5000  0.4012  1
  Pb  Pb5  4  0.1968  0.5000  0.0503  1
  Pb  Pb6  4  0.1990  0.0000  0.2977  1
  Pb  Pb7  4  0.2008  0.5000  0.5514  1
  Pb  Pb8  4  0.2038  0.0000  0.7998  1
  Pb  Pb9  2  0.0000  0.0000  0.5000  1
  Se  Se10  4  0.0466  0.5000  0.0776  1
  Se  Se11  4  0.0485  0.0000  0.3226  1
  Se  Se12  4  0.0494  0.5000  0.5753  1
  Se  Se13  4  0.0544  0.0000  0.8310  1
  Se  Se14  4  0.1486  0.5000  0.7261  1
  Se  Se15  4  0.1487  0.0000  0.4734  1
  Se  Se16  4  0.1528  0.5000  0.2275  1
  Se  Se17  4  0.1535  0.0000  0.9711  1
  Se  Se18  4  0.2462  0.5000  0.8770  1
  Se  Se19  4  0.2481  0.0000  0.6231  1
]