data_[Hf12Ti4Pb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ti  1.5400  1.4000  0.8517
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.3148]
_cell_length_b [13.8992]
_cell_length_c [8.9805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Hf3TiPb2]
_chemical_formula_sum '[Hf12 Ti4 Pb8]'
_cell_volume [538.5783]
_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  8  0.0000  0.1693  0.2307  1.0
  Hf  Hf1  4  0.0000  0.5000  0.2393  1.0
  Ti  Ti2  4  0.0000  0.3257  0.0000  1.0
  Pb  Pb3  4  0.0000  0.3315  0.5000  1.0
  Pb  Pb4  2  0.0000  0.0000  0.0000  1.0
  Pb  Pb5  2  0.0000  0.0000  0.5000  1.0
]