data_[Ba1Cu2Pd1Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Pd  2.2000  1.4000  0.8462
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.0671]
_cell_length_b [7.0671]
_cell_length_c [8.1739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaCu2PdCl8]
_chemical_formula_sum '[Ba1 Cu2 Pd1 Cl8]'
_cell_volume [353.5431]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Cu  Cu1  2  0.3333  0.6667  0.7334  1
  Pd  Pd2  1  0.0000  0.0000  0.0000  1
  Cl  Cl3  6  0.1561  0.3122  0.8160  1
  Cl  Cl4  2  0.3333  0.6667  0.4678  1
]