data_[Ba12Cu2Pd6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.7757]
_cell_length_b [4.5598]
_cell_length_c [15.9920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7199]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba6CuPd3]
_chemical_formula_sum '[Ba12 Cu2 Pd6]'
_cell_volume [803.1498]
_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  0.1351  0.2500  0.4099  1
  Ba  Ba1  2  0.1483  0.7500  0.1700  1
  Ba  Ba2  2  0.1675  0.7500  0.9079  1
  Ba  Ba3  2  0.2413  0.7500  0.6779  1
  Ba  Ba4  2  0.4485  0.2500  0.0970  1
  Ba  Ba5  2  0.4879  0.7500  0.3858  1
  Cu  Cu6  2  0.0890  0.2500  0.7445  1
  Pd  Pd7  2  0.0809  0.2500  0.0247  1
  Pd  Pd8  2  0.3265  0.7500  0.5087  1
  Pd  Pd9  2  0.3293  0.2500  0.8446  1
]