data_[Pr8Hg1Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [11.0131]
_cell_length_b [11.0131]
_cell_length_c [4.2766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Pr8HgSe6]
_chemical_formula_sum '[Pr8 Hg1 Se6]'
_cell_volume [449.2063]
_cell_formula_units_Z [1]
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  6  0.0360  0.3273  0.2503  1
  Pr  Pr1  2  0.3333  0.6667  0.7501  1
  Hg  Hg2  1  0.0000  0.0000  0.5000  1
  Se  Se3  6  0.1319  0.6479  0.2507  1
]