data_[Pr2Cu4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [6.7835]
_cell_length_b [6.7835]
_cell_length_c [11.9918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [97]
_chemical_formula_structural [Pr(CuCl4)2]
_chemical_formula_sum '[Pr2 Cu4 Cl16]'
_cell_volume [551.8104]
_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  0.5000  1.0
  Cu  Cu1  4  0.0000  0.5000  0.2500  1.0
  Cl  Cl2  16  0.1668  0.3296  0.3800  1.0
]