data_[Pr2In2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1532]
_cell_length_b [4.6840]
_cell_length_c [8.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.6353]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrInI4]
_chemical_formula_sum '[Pr2 In2 I8]'
_cell_volume [613.3760]
_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  0.5000  0.5000  1
  In  In1  2  0.0000  0.0000  0.0000  1
  I  I2  4  0.1178  0.5000  0.3191  1
  I  I3  4  0.1185  0.0000  0.7588  1
]