data_[Ca4Si4Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8621]
_cell_length_b [10.6402]
_cell_length_c [7.1801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaSiPd2]
_chemical_formula_sum '[Ca4 Si4 Pd8]'
_cell_volume [295.0561]
_cell_formula_units_Z [4]
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  4  0.0000  0.0550  0.7500  1.0
  Si  Si1  4  0.0000  0.2241  0.2500  1.0
  Pd  Pd2  8  0.0000  0.3420  0.5550  1.0
]