data_[Ca3Ac3H18Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9236]
_cell_length_b [4.9236]
_cell_length_c [17.4070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaAc(H3Pd)2]
_chemical_formula_sum '[Ca3 Ac3 H18 Pd6]'
_cell_volume [365.4471]
_cell_formula_units_Z [3]
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  3  -0.0000  -0.0000  0.5000  1
  Ac  Ac1  3  0.0000  0.0000  0.0000  1
  H  H2  18  0.0044  0.5022  0.9370  1
  Pd  Pd3  6  0.0000  0.0000  0.2138  1
]