data_[Pr3Se1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [9.0992]
_cell_length_b [9.0992]
_cell_length_c [7.6789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Pr3SeI7]
_chemical_formula_sum '[Pr3 Se1 I7]'
_cell_volume [550.5971]
_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
[
  Pr  Pr0  3  0.3176  0.1588  0.7724  1.0
  Se  Se1  1  0.0000  0.0000  0.5857  1.0
  I  I2  3  0.1648  0.3296  0.0170  1.0
  I  I3  3  0.5037  0.0075  0.5481  1.0
  I  I4  1  0.6667  0.3333  0.0172  1.0
]