data_[Hf2Ag4Pb6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ag  1.9300  1.6000  1.0867
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2552]
_cell_length_b [12.7327]
_cell_length_c [7.2115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3824]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfAg2(PbSe2)3]
_chemical_formula_sum '[Hf2 Ag4 Pb6 Se12]'
_cell_volume [635.7627]
_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
[
  Hf  Hf0  2  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  4  0.0000  0.3216  0.0000  1.0
  Pb  Pb2  4  0.0000  0.1648  0.5000  1.0
  Pb  Pb3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2354  0.1517  0.2107  1.0
  Se  Se5  4  0.2264  0.0000  0.7603  1.0
]