data_[Pr18U3S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  U  1.3800  1.7500  0.9913
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2915]
_cell_length_b [12.2915]
_cell_length_c [11.7676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr6US12]
_chemical_formula_sum '[Pr18 U3 S36]'
_cell_volume [1539.6788]
_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
[
  Pr  Pr0  18  0.0469  0.2681  0.6350  1
  U  U1  3  0.0000  0.0000  0.0000  1
  S  S2  18  0.0334  0.2205  0.3970  1
  S  S3  18  0.0528  0.1967  0.8831  1
]