data_[Ca5Al5Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [5.6200]
_cell_length_b [5.6200]
_cell_length_c [10.3892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ca5Al5Pb]
_chemical_formula_sum '[Ca5 Al5 Pb1]'
_cell_volume [284.1802]
_cell_formula_units_Z [1]
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
[
  Ca  Ca0  2  0.0000  0.0000  0.3296  1.0
  Ca  Ca1  2  0.3333  0.6667  0.1946  1.0
  Ca  Ca2  1  0.6667  0.3333  0.0000  1.0
  Al  Al3  3  0.0075  0.5038  0.5000  1.0
  Al  Al4  2  0.6667  0.3333  0.2956  1.0
  Pb  Pb5  1  0.0000  0.0000  0.0000  1.0
]