data_[Pa18Tc6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Tc  1.9000  1.3500  0.7417
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.4953]
_cell_length_b [11.4953]
_cell_length_c [11.2572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pa3TcS6]
_chemical_formula_sum '[Pa18 Tc6 S36]'
_cell_volume [1288.2497]
_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
[
  Pa  Pa0  18  0.0468  0.4399  0.3197  1
  Tc  Tc1  3  0.0000  0.0000  0.0000  1
  Tc  Tc2  3  0.0000  0.0000  0.5000  1
  S  S3  18  0.0395  0.2078  0.3994  1
  S  S4  18  0.0537  0.1921  0.8767  1
]