data_[Ba4As8Pd12]
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 [C2/m]
_cell_length_a [16.2012]
_cell_length_b [4.2347]
_cell_length_c [7.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaAs2Pd3]
_chemical_formula_sum '[Ba4 As8 Pd12]'
_cell_volume [499.5962]
_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
[
  Ba  Ba0  4  0.1535  0.0000  0.0684  1.0
  As  As1  4  0.0216  0.5000  0.1865  1.0
  As  As2  4  0.1836  0.0000  0.6622  1.0
  Pd  Pd3  4  0.0458  0.0000  0.3719  1.0
  Pd  Pd4  4  0.0901  0.5000  0.6669  1.0
  Pd  Pd5  4  0.1851  0.5000  0.4400  1.0
]