data_[Ba2As8Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [6.9457]
_cell_length_b [6.9457]
_cell_length_c [9.0067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ba(As2Pd3)2]
_chemical_formula_sum '[Ba2 As8 Pd12]'
_cell_volume [434.5073]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  As  As1  8  0.2055  0.2055  0.6510  1
  Pd  Pd2  8  0.1523  0.1523  0.3750  1
  Pd  Pd3  4  0.0000  0.5000  0.0000  1
]