data_[Ca4Pd8C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.5498]
_cell_length_b [8.8884]
_cell_length_c [5.5376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaPd2C]
_chemical_formula_sum '[Ca4 Pd8 C4]'
_cell_volume [266.1092]
_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  0.1969  0.7797  0.2873  1
  Pd  Pd1  4  0.1689  0.4419  0.2421  1
  Pd  Pd2  4  0.2100  0.1174  0.2162  1
  C  C3  2  0.0000  0.2802  0.0000  1
  C  C4  2  0.0000  0.5448  0.5000  1
]