data_[Ca9Ag3Pd24]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.4377]
_cell_length_b [5.4377]
_cell_length_c [26.3680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3AgPd8]
_chemical_formula_sum '[Ca9 Ag3 Pd24]'
_cell_volume [675.1975]
_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  0.3763  1.0
  Ca  Ca1  3  0.0000  0.0000  0.5059  1.0
  Ca  Ca2  3  0.0000  0.0000  0.9923  1.0
  Ag  Ag3  3  0.0000  0.0000  0.8715  1.0
  Pd  Pd4  9  0.0004  0.5002  0.4382  1.0
  Pd  Pd5  9  0.0008  0.5004  0.9378  1.0
  Pd  Pd6  3  0.0000  0.0000  0.1881  1.0
  Pd  Pd7  3  0.0000  0.0000  0.6879  1.0
]