data_[Pr8Tm16S16]
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 [Fddd]
_cell_length_a [3.8202]
_cell_length_b [11.4115]
_cell_length_c [22.6511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Pr(TmS)2]
_chemical_formula_sum '[Pr8 Tm16 S16]'
_cell_volume [987.4502]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.5000  1
  Tm  Tm1  16  0.0000  0.0000  0.3260  1
  S  S2  16  0.0000  0.0000  0.0924  1
]