data_[Pr18B3Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5849]
_cell_length_b [12.5849]
_cell_length_c [11.8127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Pr6BSe12]
_chemical_formula_sum '[Pr18 B3 Se36]'
_cell_volume [1620.2398]
_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  0.0516  0.6037  0.3173  1
  B  B1  3  0.0000  0.0000  0.0000  1
  Se  Se2  18  0.0440  0.8236  0.4004  1
  Se  Se3  18  0.0536  0.8715  0.8929  1
]