data_[Hf3P6Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.5980]
_cell_length_b [6.5980]
_cell_length_c [22.6573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Hf(PSe3)2]
_chemical_formula_sum '[Hf3 P6 Se18]'
_cell_volume [854.2074]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3333  1.0
  P  P1  3  0.0000  0.0000  0.6172  1.0
  P  P2  3  0.0000  0.0000  0.7158  1.0
  Se  Se3  9  0.0116  0.3842  0.0781  1.0
  Se  Se4  9  0.0120  0.6270  0.9217  1.0
]