data_[Ba6Ca3In36Pd9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.4588]
_cell_length_b [9.4588]
_cell_length_c [21.7071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Ca(In4Pd)3]
_chemical_formula_sum '[Ba6 Ca3 In36 Pd9]'
_cell_volume [1681.9175]
_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
[
  Ba  Ba0  6  0.0000  0.0000  0.4142  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  In  In2  18  0.0776  0.5388  0.7911  1
  In  In3  18  0.0823  0.5411  0.3781  1
  Pd  Pd4  9  0.0000  0.5000  0.5000  1
]