data_[Hf4Mn4Pb8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0022]
_cell_length_b [18.0455]
_cell_length_c [13.4724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [HfMnPb2Se5]
_chemical_formula_sum '[Hf4 Mn4 Pb8 Se20]'
_cell_volume [973.0019]
_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
[
  Hf  Hf0  4  0.0000  0.2193  0.0275  1.0
  Mn  Mn1  4  0.0000  0.4274  0.4497  1.0
  Pb  Pb2  4  0.0000  0.1039  0.6488  1.0
  Pb  Pb3  4  0.0000  0.1095  0.2936  1.0
  Se  Se4  4  0.0000  0.0679  0.0638  1.0
  Se  Se5  4  0.0000  0.2700  0.6652  1.0
  Se  Se6  4  0.0000  0.2950  0.3935  1.0
  Se  Se7  4  0.0000  0.3639  0.9946  1.0
  Se  Se8  4  0.0000  0.4920  0.2872  1.0
]