data_[Ca6Ag27Pb3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7112]
_cell_length_b [5.7112]
_cell_length_c [28.0006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Ag9Pb]
_chemical_formula_sum '[Ca6 Ag27 Pb3]'
_cell_volume [790.9545]
_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  6  0.0000  0.0000  0.1357  1.0
  Ag  Ag1  18  0.0037  0.5019  0.9155  1.0
  Ag  Ag2  6  0.0000  0.0000  0.3334  1.0
  Ag  Ag3  3  -0.0000  -0.0000  0.5000  1.0
  Pb  Pb4  3  0.0000  0.0000  0.0000  1.0
]