data_[Ca4Sm8Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4006]
_cell_length_b [9.9695]
_cell_length_c [6.4876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaSm2Pd]
_chemical_formula_sum '[Ca4 Sm8 Pd4]'
_cell_volume [478.6597]
_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  0.0312  0.2500  0.8646  1
  Sm  Sm1  8  0.1774  0.0604  0.3318  1
  Pd  Pd2  4  0.1115  0.7500  0.5823  1
]