data_[Pr4Tl6In2Se12]
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
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4262]
_cell_length_b [12.8370]
_cell_length_c [8.1644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Tl3InSe6]
_chemical_formula_sum '[Pr4 Tl6 In2 Se12]'
_cell_volume [741.0953]
_cell_formula_units_Z [2]
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  0.0000  0.3343  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1717  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  Se  Se4  8  0.2267  0.1580  0.2059  1.0
  Se  Se5  4  0.2475  0.0000  0.7855  1.0
]