data_[Pr28Pb4Se20]
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 [Cmcm]
_cell_length_a [4.3396]
_cell_length_b [13.9374]
_cell_length_c [25.3414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pr7PbSe5]
_chemical_formula_sum '[Pr28 Pb4 Se20]'
_cell_volume [1532.7176]
_cell_formula_units_Z [4]
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  8  0.0000  0.1367  0.5364  1
  Pr  Pr1  8  0.0000  0.3193  0.1760  1
  Pr  Pr2  8  0.0000  0.4060  0.6125  1
  Pr  Pr3  4  0.0000  0.0272  0.2500  1
  Pb  Pb4  4  0.0000  0.3028  0.7500  1
  Se  Se5  8  0.0000  0.0460  0.6415  1
  Se  Se6  8  0.0000  0.2265  0.0710  1
  Se  Se7  4  0.0000  0.5000  0.0000  1
]