data_[Ca3Ga36Pd18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [11.4204]
_cell_length_b [11.4204]
_cell_length_c [8.9615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(Ga2Pd)6]
_chemical_formula_sum '[Ca3 Ga36 Pd18]'
_cell_volume [1012.2152]
_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  0.0000  1.0
  Ga  Ga1  18  0.0000  0.3890  0.5000  1.0
  Ga  Ga2  18  0.0838  0.9162  0.3117  1.0
  Pd  Pd3  18  0.0491  0.5246  0.2362  1.0
]