data_[Ba12Pd2Pt6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.0038]
_cell_length_b [4.6371]
_cell_length_c [13.3245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba6PdPt3]
_chemical_formula_sum '[Ba12 Pd2 Pt6]'
_cell_volume [759.5793]
_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  0.0761  0.7500  0.9034  1
  Ba  Ba1  2  0.1146  0.2500  0.4595  1
  Ba  Ba2  2  0.2038  0.7500  0.2441  1
  Ba  Ba3  2  0.2661  0.7500  0.7307  1
  Ba  Ba4  2  0.3962  0.2500  0.0616  1
  Ba  Ba5  2  0.4657  0.2500  0.6086  1
  Pd  Pd6  2  0.0465  0.2500  0.6920  1
  Pt  Pt7  2  0.1569  0.2500  0.0779  1
  Pt  Pt8  2  0.3050  0.7500  0.5010  1
  Pt  Pt9  2  0.4370  0.2500  0.8344  1
]