data_[Pr12Hg4Bi2Te6]
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
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.1368]
_cell_length_b [4.4945]
_cell_length_c [9.1908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Hg2BiTe3]
_chemical_formula_sum '[Pr12 Hg4 Bi2 Te6]'
_cell_volume [792.7403]
_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  0.0047  0.0000  0.2522  1.0
  Pr  Pr1  4  0.1632  0.5000  0.6026  1.0
  Pr  Pr2  4  0.1693  0.5000  0.1033  1.0
  Hg  Hg3  4  0.1763  0.0000  0.3635  1.0
  Bi  Bi4  2  0.0000  0.5000  0.0000  1.0
  Te  Te5  4  0.1626  0.0000  0.8491  1.0
  Te  Te6  2  0.0000  0.5000  0.5000  1.0
]