data_[Pa18Mo6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.5078]
_cell_length_b [11.5078]
_cell_length_c [11.2542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pa3MoS6]
_chemical_formula_sum '[Pa18 Mo6 S36]'
_cell_volume [1290.7243]
_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  0.0449  0.4381  0.3188  1
  Mo  Mo1  3  0.0000  0.0000  0.0000  1
  Mo  Mo2  3  0.0000  0.0000  0.5000  1
  S  S3  18  0.0397  0.2089  0.3992  1
  S  S4  18  0.0540  0.1928  0.8744  1
]