data_[Ca24Tm96Pd40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [17.6602]
_cell_length_b [17.6602]
_cell_length_c [17.6602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca3Tm12Pd5]
_chemical_formula_sum '[Ca24 Tm96 Pd40]'
_cell_volume [5507.9269]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.1250  1
  Tm  Tm1  96  0.0431  0.0572  0.6367  1
  Pd  Pd2  24  0.0000  0.2500  0.3750  1
  Pd  Pd3  16  0.0000  0.0000  0.0000  1
]