data_[Pr12Sn2Pb4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sn  1.9600  1.4500  0.8300
  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 [19.4006]
_cell_length_b [4.4054]
_cell_length_c [8.9867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6SnPb2Se3]
_chemical_formula_sum '[Pr12 Sn2 Pb4 Se6]'
_cell_volume [744.7868]
_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  0.0029  0.0000  0.7469  1.0
  Pr  Pr1  4  0.1632  0.5000  0.5906  1.0
  Pr  Pr2  4  0.1683  0.5000  0.0751  1.0
  Sn  Sn3  2  0.0000  0.5000  0.0000  1.0
  Pb  Pb4  4  0.1668  0.0000  0.3335  1.0
  Se  Se5  4  0.1667  0.0000  0.8335  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]