data_[Ba12In12Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6054]
_cell_length_b [12.4003]
_cell_length_c [18.0142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ba3In3Pd2]
_chemical_formula_sum '[Ba12 In12 Pd8]'
_cell_volume [1028.7578]
_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  8  0.0000  0.0517  0.6050  1.0
  Ba  Ba1  4  0.0000  0.3431  0.7500  1.0
  In  In2  8  0.0000  0.3292  0.5360  1.0
  In  In3  4  0.0000  0.3606  0.2500  1.0
  Pd  Pd4  8  0.0000  0.2403  0.1126  1.0
]