data_[Ca4Nd2Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.7893]
_cell_length_b [4.4689]
_cell_length_c [10.9413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1872]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2NdPd2]
_chemical_formula_sum '[Ca4 Nd2 Pd4]'
_cell_volume [281.4212]
_cell_formula_units_Z [2]
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  2  0.1103  0.2500  0.8796  1
  Ca  Ca1  2  0.2487  0.2500  0.5381  1
  Nd  Nd2  2  0.4023  0.2500  0.2109  1
  Pd  Pd3  2  0.2356  0.7500  0.3541  1
  Pd  Pd4  2  0.3619  0.7500  0.0288  1
]