data_[Pr18Tm6S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.8468]
_cell_length_b [11.8468]
_cell_length_c [13.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr3TmS6]
_chemical_formula_sum '[Pr18 Tm6 S36]'
_cell_volume [1691.6519]
_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
[
  Pr  Pr0  18  0.0484  0.7781  0.7019  1
  Tm  Tm1  3  0.0000  0.0000  0.0000  1
  Tm  Tm2  3  0.0000  0.0000  0.5000  1
  S  S3  18  0.0231  0.8155  0.9003  1
  S  S4  18  0.0310  0.8408  0.3806  1
]