data_[Ba8Ca24Pd8]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.5925]
_cell_length_b [15.6007]
_cell_length_c [7.4980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaCa3Pd]
_chemical_formula_sum '[Ba8 Ca24 Pd8]'
_cell_volume [1579.1497]
_cell_formula_units_Z [8]
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  8  0.1258  0.2978  0.6133  1.0
  Ca  Ca1  8  0.1193  0.0444  0.4709  1.0
  Ca  Ca2  8  0.1207  0.1836  0.0655  1.0
  Ca  Ca3  8  0.1311  0.4337  0.1384  1.0
  Pd  Pd4  4  0.0000  0.1023  0.7500  1.0
  Pd  Pd5  4  0.0000  0.3024  0.2500  1.0
]