data_[Pr2Sc4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.1764]
_cell_length_b [10.7531]
_cell_length_c [7.3252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.1187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr(ScI4)2]
_chemical_formula_sum '[Pr2 Sc4 I16]'
_cell_volume [1194.6171]
_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  2  0.0000  0.0000  0.0000  1.0
  Sc  Sc1  4  0.1781  0.0000  0.6413  1.0
  I  I2  8  0.0871  0.2095  0.7575  1.0
  I  I3  4  0.1520  0.5000  0.2461  1.0
  I  I4  4  0.1781  0.0000  0.2575  1.0
]