data_[Pr4Tl4Hg12]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0093]
_cell_length_b [5.0947]
_cell_length_c [6.7952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrTlHg3]
_chemical_formula_sum '[Pr4 Tl4 Hg12]'
_cell_volume [536.3971]
_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  0.1272  0.0000  0.9738  1.0
  Tl  Tl1  4  0.0112  0.5000  0.2374  1.0
  Hg  Hg2  4  0.0924  0.0000  0.4470  1.0
  Hg  Hg3  4  0.1795  0.5000  0.7073  1.0
  Hg  Hg4  4  0.2122  0.5000  0.2539  1.0
]