data_[Pr4Tl4Fe4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4340]
_cell_length_b [4.3180]
_cell_length_c [9.2796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3441]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrTlFeSe3]
_chemical_formula_sum '[Pr4 Tl4 Fe4 Se12]'
_cell_volume [663.0642]
_cell_formula_units_Z [4]
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  4  0.1804  0.0000  0.1185  1
  Tl  Tl1  4  0.1279  0.0000  0.5717  1
  Fe  Fe2  4  0.0023  0.5000  0.1525  1
  Se  Se3  4  0.1477  0.5000  0.3058  1
  Se  Se4  4  0.1501  0.5000  0.8795  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]