data_[Pr6Hg4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5005]
_cell_length_b [4.5167]
_cell_length_c [9.6263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4357]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3(HgI)2]
_chemical_formula_sum '[Pr6 Hg4 I4]'
_cell_volume [481.9961]
_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  4  0.2029  0.0000  0.7186  1
  Pr  Pr1  2  0.0000  0.0000  0.0000  1
  Hg  Hg2  4  0.1715  0.5000  0.9320  1
  I  I3  4  0.1046  0.0000  0.3597  1
]