data_[Pr3S1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [9.0351]
_cell_length_b [9.0351]
_cell_length_c [7.6987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Pr3SI7]
_chemical_formula_sum '[Pr3 S1 I7]'
_cell_volume [544.2677]
_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  0.0184  0.5092  0.2303  1.0
  S  S1  1  0.3333  0.6667  0.3890  1.0
  I  I2  3  0.1669  0.3338  0.9847  1.0
  I  I3  3  0.3397  0.1699  0.4549  1.0
  I  I4  1  0.6667  0.3333  0.9862  1.0
]