data_[Ba12Sn4Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0937]
_cell_length_b [8.9142]
_cell_length_c [14.1991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Sn2Pd]
_chemical_formula_sum '[Ba12 Sn4 Pd2]'
_cell_volume [842.6966]
_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  4  0.1343  0.5314  0.7456  1.0
  Ba  Ba1  4  0.2383  0.1813  0.5560  1.0
  Ba  Ba2  4  0.3769  0.6878  0.5584  1.0
  Sn  Sn3  4  0.2806  0.5919  0.2510  1.0
  Pd  Pd4  2  0.5000  0.0000  0.5000  1.0
]