data_[Ca24H6Pb9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.9669]
_cell_length_b [6.9669]
_cell_length_c [26.8441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca8H2Pb3]
_chemical_formula_sum '[Ca24 H6 Pb9]'
_cell_volume [1128.3955]
_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
[
  Ca  Ca0  18  0.0005  0.5003  0.7732  1
  Ca  Ca1  6  0.0000  0.0000  0.3174  1
  H  H2  6  0.0000  0.0000  0.4007  1
  Pb  Pb3  6  0.0000  0.0000  0.2038  1
  Pb  Pb4  3  0.0000  0.0000  0.0000  1
]