data_[Ca9Al24Ag3]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.6842]
_cell_length_b [5.6842]
_cell_length_c [26.7981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Al8Ag]
_chemical_formula_sum '[Ca9 Al24 Ag3]'
_cell_volume [749.8396]
_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  3  0.0000  0.0000  0.3767  1.0
  Ca  Ca1  3  0.0000  0.0000  0.5034  1.0
  Ca  Ca2  3  0.0000  0.0000  0.9956  1.0
  Al  Al3  9  0.1673  0.8327  0.2718  1.0
  Al  Al4  9  0.1675  0.3350  0.7727  1.0
  Al  Al5  3  0.0000  0.0000  0.1885  1.0
  Al  Al6  3  0.0000  0.0000  0.6901  1.0
  Ag  Ag7  3  0.0000  0.0000  0.8621  1.0
]