data_[Pr2Ni2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [14.3932]
_cell_length_b [4.0594]
_cell_length_c [20.1330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [PrNiI4]
_chemical_formula_sum '[Pr2 Ni2 I8]'
_cell_volume [1176.3304]
_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  0.2045  0.7500  0.9891  1
  Ni  Ni1  2  0.3899  0.2500  0.0251  1
  I  I2  2  0.0882  0.2500  0.0746  1
  I  I3  2  0.1717  0.2500  0.8725  1
  I  I4  2  0.3460  0.7500  0.1090  1
  I  I5  2  0.4157  0.7500  0.9360  1
]