data_[Zr18Pd6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.4432]
_cell_length_b [10.4432]
_cell_length_c [13.3426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zr3PdS6]
_chemical_formula_sum '[Zr18 Pd6 S36]'
_cell_volume [1260.1934]
_cell_formula_units_Z [6]
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
[
  Zr  Zr0  18  0.0450  0.4455  0.3725  1
  Pd  Pd1  3  -0.0000  0.0000  0.5000  1
  Pd  Pd2  3  0.0000  0.0000  0.0000  1
  S  S3  18  0.0011  0.2049  0.8875  1
  S  S4  18  0.0331  0.1904  0.3716  1
]