data_[Hf4P4Pb4]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4_2/m]
_cell_length_a [9.1441]
_cell_length_b [9.1441]
_cell_length_c [3.7627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [84]
_chemical_formula_structural [HfPPb]
_chemical_formula_sum '[Hf4 P4 Pb4]'
_cell_volume [314.6185]
_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  0.2609  0.3367  0.0000  1
  P  P1  4  0.1970  0.5028  0.5000  1
  Pb  Pb2  4  0.0525  0.7682  0.0000  1
]