data_[Pr8As4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3225]
_cell_length_b [4.7369]
_cell_length_c [12.8916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2AsI3]
_chemical_formula_sum '[Pr8 As4 I12]'
_cell_volume [969.0107]
_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  4  0.0973  0.5000  0.4465  1.0
  Pr  Pr1  4  0.1424  0.0000  0.8082  1.0
  As  As2  4  0.0840  0.5000  0.6614  1.0
  I  I3  4  0.0526  0.0000  0.2461  1.0
  I  I4  4  0.1564  0.5000  0.0109  1.0
  I  I5  4  0.2310  0.0000  0.6130  1.0
]