data_[Ba3Ta9Pd12S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [12.9528]
_cell_length_b [12.9528]
_cell_length_c [9.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [BaTa3(PdS3)4]
_chemical_formula_sum '[Ba3 Ta9 Pd12 S36]'
_cell_volume [1450.1068]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Ta  Ta1  9  0.0000  0.5555  0.0000  1
  Pd  Pd2  9  0.0000  0.4268  0.5000  1
  Pd  Pd3  3  0.0000  0.0000  0.5000  1
  S  S4  18  0.0476  0.1920  0.2275  1
  S  S5  9  0.0000  0.6051  0.5000  1
  S  S6  9  0.0000  0.8219  0.5000  1
]