data_[Pr12Ni4Hg2Cl6]
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
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.9918]
_cell_length_b [4.0769]
_cell_length_c [8.8911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0555]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Ni2HgCl3]
_chemical_formula_sum '[Pr12 Ni4 Hg2 Cl6]'
_cell_volume [661.5576]
_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  0.0098  0.0000  0.2700  1.0
  Pr  Pr1  4  0.1684  0.5000  0.1198  1.0
  Pr  Pr2  4  0.1765  0.5000  0.5592  1.0
  Ni  Ni3  4  0.1655  0.0000  0.3357  1.0
  Hg  Hg4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1664  0.0000  0.8367  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]