data_[Ca16Ir16Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ir  2.2000  1.3500  0.7650
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [4.7561]
_cell_length_b [11.6159]
_cell_length_c [17.4205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [CaIrPd]
_chemical_formula_sum '[Ca16 Ir16 Pd16]'
_cell_volume [962.4290]
_cell_formula_units_Z [16]
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  16  0.0000  0.1395  0.3801  1
  Pd  Pd1  16  0.0000  0.1244  0.2085  1
  Ir  Ir2  8  0.0000  0.0000  0.0728  1
  Ir  Ir3  8  0.0000  0.1950  0.0000  1
]