data_[Ba12As8Pd4]
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 [Pnma]
_cell_length_a [12.9853]
_cell_length_b [4.7150]
_cell_length_c [12.8848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3As2Pd]
_chemical_formula_sum '[Ba12 As8 Pd4]'
_cell_volume [788.8784]
_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  0.0574  0.2500  0.3748  1
  Ba  Ba1  4  0.1185  0.7500  0.9484  1
  Ba  Ba2  4  0.2136  0.2500  0.6939  1
  As  As3  4  0.0283  0.7500  0.1872  1
  As  As4  4  0.1980  0.7500  0.5145  1
  Pd  Pd5  4  0.1243  0.2500  0.1343  1
]