data_[La8P12Pd20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2283]
_cell_length_b [23.4437]
_cell_length_c [7.6823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2P3Pd5]
_chemical_formula_sum '[La8 P12 Pd20]'
_cell_volume [761.5295]
_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
[
  La  La0  4  0.0000  0.1842  0.2180  1
  La  La1  4  0.0000  0.4630  0.2710  1
  P  P2  4  0.0000  0.0438  0.4669  1
  P  P3  4  0.0000  0.2149  0.8104  1
  P  P4  4  0.0000  0.3973  0.5920  1
  Pd  Pd5  4  0.0000  0.0480  0.1120  1
  Pd  Pd6  4  0.0000  0.1357  0.6217  1
  Pd  Pd7  4  0.0000  0.2904  0.0098  1
  Pd  Pd8  4  0.0000  0.3280  0.3581  1
  Pd  Pd9  4  0.0000  0.4076  0.9049  1
]