data_[Pr12Hg2P4Se6]
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
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6591]
_cell_length_b [4.2391]
_cell_length_c [8.6751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6HgP2Se3]
_chemical_formula_sum '[Pr12 Hg2 P4 Se6]'
_cell_volume [667.8910]
_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  0.0055  0.0000  0.2650  1
  Pr  Pr1  4  0.1712  0.5000  0.5731  1
  Pr  Pr2  4  0.1713  0.5000  0.1010  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1680  0.0000  0.3358  1
  Se  Se5  4  0.1653  0.0000  0.8327  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]