data_[Pr4Tm2Sc2Se12]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8735]
_cell_length_b [7.6127]
_cell_length_c [12.2525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4767]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2TmScSe6]
_chemical_formula_sum '[Pr4 Tm2 Sc2 Se12]'
_cell_volume [534.7679]
_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  0.2945  0.6047  0.7518  1.0
  Tm  Tm1  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc2  2  0.5000  0.0000  0.0000  1.0
  Se  Se3  4  0.1164  0.5407  0.2558  1.0
  Se  Se4  4  0.2445  0.1802  0.0666  1.0
  Se  Se5  4  0.3989  0.6878  0.0670  1.0
]