data_[Pr4Tl4Hg4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4658]
_cell_length_b [4.3503]
_cell_length_c [11.5501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrTlHgSe3]
_chemical_formula_sum '[Pr4 Tl4 Hg4 Se12]'
_cell_volume [726.8538]
_cell_formula_units_Z [4]
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  0.0301  0.2500  0.8430  1
  Tl  Tl1  4  0.2432  0.2500  0.5441  1
  Hg  Hg2  4  0.0204  0.7500  0.6071  1
  Se  Se3  4  0.0940  0.7500  0.3793  1
  Se  Se4  4  0.0987  0.2500  0.0809  1
  Se  Se5  4  0.1581  0.7500  0.7615  1
]