data_[Pr39Tm6]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.2709]
_cell_length_b [7.2709]
_cell_length_c [35.5976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr13Tm2]
_chemical_formula_sum '[Pr39 Tm6]'
_cell_volume [1629.7883]
_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  0.0030  0.5015  0.4545  1
  Pr  Pr1  18  0.0048  0.5024  0.2905  1
  Pr  Pr2  3  -0.0000  -0.0000  0.5000  1
  Tm  Tm3  6  0.0000  0.0000  0.2937  1
]