data_[Pr12Hg4Te2Se6]
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
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.4745]
_cell_length_b [4.2724]
_cell_length_c [9.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Hg2TeSe3]
_chemical_formula_sum '[Pr12 Hg4 Te2 Se6]'
_cell_volume [715.9647]
_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  0.0001  0.0000  0.2648  1.0
  Pr  Pr1  4  0.1589  0.5000  0.6087  1.0
  Pr  Pr2  4  0.1715  0.5000  0.0853  1.0
  Hg  Hg3  4  0.1753  0.0000  0.3573  1.0
  Te  Te4  2  0.0000  0.5000  0.0000  1.0
  Se  Se5  4  0.1632  0.0000  0.8445  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]