data_[Sr9Pa3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pa  1.5000  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.3548]
_cell_length_b [7.3548]
_cell_length_c [19.2138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Sr3PaS6]
_chemical_formula_sum '[Sr9 Pa3 S18]'
_cell_volume [900.0899]
_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
[
  Sr  Sr0  3  0.0000  0.0000  0.3629  1
  Sr  Sr1  3  0.0000  0.0000  0.6482  1
  Sr  Sr2  3  0.0000  0.0000  0.8554  1
  Pa  Pa3  3  0.0000  0.0000  0.1549  1
  S  S4  9  0.0208  0.7326  0.2423  1
  S  S5  9  0.0508  0.3362  0.7506  1
]