data_[Hf12P4Pb4]
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 [C2/m]
_cell_length_a [15.6811]
_cell_length_b [3.4418]
_cell_length_c [9.6387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf3PPb]
_chemical_formula_sum '[Hf12 P4 Pb4]'
_cell_volume [438.9065]
_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  0.0486  0.0000  0.7229  1
  Hf  Hf1  4  0.0927  0.5000  0.2104  1
  Hf  Hf2  4  0.2489  0.5000  0.8657  1
  P  P3  4  0.1079  0.5000  0.9567  1
  Pb  Pb4  4  0.1663  0.0000  0.5489  1
]