data_[Ca20Tl8Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [16.7635]
_cell_length_b [7.8103]
_cell_length_c [7.8052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca5(TlPd)2]
_chemical_formula_sum '[Ca20 Tl8 Pd8]'
_cell_volume [1021.9095]
_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  16  0.1227  0.1735  0.3278  1
  Ca  Ca1  4  0.0000  0.0000  0.0000  1
  Tl  Tl2  8  0.2198  0.0000  0.0000  1
  Pd  Pd3  8  0.0000  0.1243  0.6250  1
]