data_[Pr9Mn3Tl9Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4353]
_cell_length_b [8.4353]
_cell_length_c [23.5195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr3MnTl3Se8]
_chemical_formula_sum '[Pr9 Mn3 Tl9 Se24]'
_cell_volume [1449.2912]
_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  9  0.0000  0.5000  0.0000  1.0
  Mn  Mn1  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  9  0.0000  0.5000  0.5000  1.0
  Se  Se3  18  0.0428  0.5214  0.7304  1.0
  Se  Se4  6  0.0000  0.0000  0.2614  1.0
]